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Literatura académica sobre el tema "Silicène"

Autor: Grafiati

Publicado: 25 de mayo de 2024

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Artículos de revistas sobre el tema "Silicène"

Denis, Pablo A. "Stacked functionalized silicene: a powerful system to adjust the electronic structure of silicene". Physical Chemistry Chemical Physics 17, n.º 7 (2015): 5393–402. http://dx.doi.org/10.1039/c4cp05331a.

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Shrestha, Prajwal y Nurapathi Panth. "Adsorption of Hydrogen Molecules in Nickel Decorated Silicene". Himalayan Journal of Science and Technology 7, n.º 1 (31 de diciembre de 2023): 18–25. http://dx.doi.org/10.3126/hijost.v7i1.61165.

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First-principles simulations based on density functional theory (DFT) have been used to study the structural, electronic and magnetic properties of pristine and Ni decorated silicene sheets. Generalized Gradient Approximation (GGA) based exchange correlation functionals are used under software package Quantum ESPRESSO (QE), 6.5 versions. We have reconstructed the optimized unit cell of silicene, which has a face centered cubic (fcc) structure with two silicon atoms having lattice parameters a = b = 3.8 Å. The distance between two nearest silicene monolayers is found to be 20.5 Å which is large enough to neglect the interlayer interactions between 4×4 supercells of silicene monolayers. The atoms in the prepared supercell are fully relaxed under Bloyden-Fletcher-Goldfarb-Shanno (BFGS) scheme prior to the self-consistent, band structure and density of state (DoS) calculations. The pristine silicene is semi-metallic in nature possessing a Dirac-cone as in graphene. The h-site adsorption is found to be the most stable adsorption site of nickel in silicene with the binding energy of 4.69 eV. The addition of nickel atom completely distorts the hexagonal structure of silicene destroying the Dirac cone and the system becomes slightly insulating from its semi-metallic nature. We then construct a 4×4 nickel dimer silicene which further destroys the hexagonal silicene structure with further opening of the band gap. The charge transfer analysis in the Ni decorated systems shows the charge transfers of 0.163e and 0.294e in Ni adatom silicene and Ni dimer silicene respectively showing that the nickel atoms are adsorbed by weak van der Waals forces in both of the systems. We then proceed to hydrogen molecule adsorption in these prepared 4×4 silicene systems: pristine, Ni adatom and Ni dimer silicene systems. The adsorption energy of hydrogen in the Ni adatom silicene is found to be the largest making it the most effective system for hydrogen storage.

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Galashev, Alexander y Alexey Vorob'ev. "An Ab Initio Study of Lithization of Two-Dimensional Silicon–Carbon Anode Material for Lithium-Ion Batteries". Materials 14, n.º 21 (4 de noviembre de 2021): 6649. http://dx.doi.org/10.3390/ma14216649.

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This work is devoted to a first-principles study of changes in the structural, energetic, and electronic properties of silicene anodes during their lithium filling. Anodes were presented by silicene on carbon substrate and free-standing silicene. The ratio of the amount of lithium to silicon varied in the range from 0.06 to 1.125 for silicene on bilayer graphene and from 0.06 to 2.375 for free-standing silicene. It is shown that the carbon substrate reduces the stability of the silicene sheet. Silicene begins to degrade when the ratio of lithium to silicon (NLi/NSi) exceeds ~0.87, and at NLi/NSi = 0.938, lithium penetrates into the space between the silicene sheet and the carbon substrate. At certain values of the Li/Si ratio in the silicene sheet, five- and seven-membered rings of Si atoms can be formed on the carbon substrate. The presence of two-layer graphene imparts conductive properties to the anode. These properties can periodically disappear during the adsorption of lithium in the absence of a carbon substrate. Free-standing silicene adsorbed by lithium loses its stability at NLi/NSi = 1.375.

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Wella, Sasfan Arman, Irfan Dwi Aditya, Triati Dewi Kencana Wungu y Suprijadi. "Density Functional Theory (DFT) Study: Electronic Properties of Silicene under Uniaxial Strain as H₂S Gas Sensor". Key Engineering Materials 675-676 (enero de 2016): 15–18. http://dx.doi.org/10.4028/www.scientific.net/kem.675-676.15.

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First principle calculation is performed to investigate structural and electronic properties of strained silicene (silicon analogue of graphene) when absorbing the hydrogen sulfide molecule gas. Two configuration of silicene-H2S system, center and hollow configuration, is checked under 0% (pure), 5%, and 10% uniaxial engineering strain. We report that the silicene-H2S system in center configuration has larger binding energy compare to the silicene-H2S system in hollow configuration. The results show that H2S is physisorbed on silicene. In this work, we also find the change of band gap energy (~60 meV) is appearing when H2S interacted with silicene in center configuration, whereas the band gap energy of silicene has no change when interacted with H2S in hollow configuration.

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Du, Yi, Jincheng Zhuang, Jiaou Wang, Zhi Li, Hongsheng Liu, Jijun Zhao, Xun Xu et al. "Quasi-freestanding epitaxial silicene on Ag(111) by oxygen intercalation". Science Advances 2, n.º 7 (julio de 2016): e1600067. http://dx.doi.org/10.1126/sciadv.1600067.

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Silicene is a monolayer allotrope of silicon atoms arranged in a honeycomb structure with massless Dirac fermion characteristics similar to graphene. It merits development of silicon-based multifunctional nanoelectronic and spintronic devices operated at room temperature because of strong spin-orbit coupling. Nevertheless, until now, silicene could only be epitaxially grown on conductive substrates. The strong silicene-substrate interaction may depress its superior electronic properties. We report a quasi-freestanding silicene layer that has been successfully obtained through oxidization of bilayer silicene on the Ag(111) surface. The oxygen atoms intercalate into the underlayer of silicene, resulting in isolation of the top layer of silicene from the substrate. In consequence, the top layer of silicene exhibits the signature of a 1 × 1 honeycomb lattice and hosts massless Dirac fermions because of much less interaction with the substrate. Furthermore, the oxidized silicon buffer layer is expected to serve as an ideal dielectric layer for electric gating in electronic devices. These findings are relevant for the future design and application of silicene-based nanoelectronic and spintronic devices.

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Feng, Ya, Defa Liu, Baojie Feng, Xu Liu, Lin Zhao, Zhuojin Xie, Yan Liu et al. "Direct evidence of interaction-induced Dirac cones in a monolayer silicene/Ag(111) system". Proceedings of the National Academy of Sciences 113, n.º 51 (7 de diciembre de 2016): 14656–61. http://dx.doi.org/10.1073/pnas.1613434114.

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Silicene, analogous to graphene, is a one-atom-thick 2D crystal of silicon, which is expected to share many of the remarkable properties of graphene. The buckled honeycomb structure of silicene, along with enhanced spin-orbit coupling, endows silicene with considerable advantages over graphene in that the spin-split states in silicene are tunable with external fields. Although the low-energy Dirac cone states lie at the heart of all novel quantum phenomena in a pristine sheet of silicene, a hotly debated question is whether these key states can survive when silicene is grown or supported on a substrate. Here we report our direct observation of Dirac cones in monolayer silicene grown on a Ag(111) substrate. By performing angle-resolved photoemission measurements on silicene(3 × 3)/Ag(111), we reveal the presence of six pairs of Dirac cones located on the edges of the first Brillouin zone of Ag(111), which is in sharp contrast to the expected six Dirac cones centered at the K points of the primary silicene(1 × 1) Brillouin zone. Our analysis shows clearly that the unusual Dirac cone structure we have observed is not tied to pristine silicene alone but originates from the combined effects of silicene(3 × 3) and the Ag(111) substrate. Our study thus identifies the case of a unique type of Dirac cone generated through the interaction of two different constituents. The observation of Dirac cones in silicene/Ag(111) opens a unique materials platform for investigating unusual quantum phenomena and for applications based on 2D silicon systems.

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Chuan, Mu Wen, Kien Liong Wong, Afiq Hamzah, Shahrizal Rusli, Nurul Ezaila Alias, Cheng Siong Lim y Michael Loong Peng Tan. "2D Honeycomb Silicon: A Review on Theoretical Advances for Silicene Field-Effect Transistors". Current Nanoscience 16, n.º 4 (20 de agosto de 2020): 595–607. http://dx.doi.org/10.2174/1573413715666190709120019.

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Catalysed by the success of mechanical exfoliated free-standing graphene, two dimensional (2D) semiconductor materials are successively an active area of research. Silicene is a monolayer of silicon (Si) atoms with a low-buckled honeycomb lattice possessing a Dirac cone and massless fermions in the band structure. Another advantage of silicene is its compatibility with the Silicon wafer fabrication technology. To effectively apply this 2D material in the semiconductor industry, it is important to carry out theoretical studies before proceeding to the next step. In this paper, an overview of silicene and silicene nanoribbons (SiNRs) is described. After that, the theoretical studies to engineer the bandgap of silicene are reviewed. Recent theoretical advancement on the applications of silicene for various field-effect transistor (FET) structures is also discussed. Theoretical studies of silicene have shown promising results for their application as FETs and the efforts to study the performance of bandgap-engineered silicene FET should continue to improve the device performance.

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Motamedi, Mohsen. "A space structural mechanics model of silicene". Proceedings of the Institution of Mechanical Engineers, Part N: Journal of Nanomaterials, Nanoengineering and Nanosystems 234, n.º 1-2 (marzo de 2020): 3–10. http://dx.doi.org/10.1177/2397791420905237.

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The two-dimensional nanostructures such as graphene, silicene, germanene, and stanene have attracted a lot of attention in recent years. Many studies have been done on graphene, but other two-dimensional structures have not yet been studied extensively. In this work, a molecular dynamics simulation of silicene was done and stress–strain curve of silicene was obtained. Then, the mechanical properties of silicene were investigated using the proposed structural molecular mechanics method. First, using the relations governing the force field and the Lifson–Wershel potential function and structural mechanics relations, the coefficients for the BEAM elements was determined, and a structural mechanics model for silicene was proposed. Then, a silicene sheet with 65 Å × 65 Å was modeled, and Young’s modulus of silicene was obtained. In addition, the natural frequencies and mode shapes of silicene were calculated using finite element method. The results are in good agreement with reports by other papers.

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Galashev, Alexander y Alexey Vorob’ev. "Electronic Properties and Structure of Silicene on Cu and Ni Substrates". Materials 15, n.º 11 (28 de mayo de 2022): 3863. http://dx.doi.org/10.3390/ma15113863.

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Silicene, together with copper or nickel, is the main component of electrodes for solar cells, lithium-ion batteries (LIB) and new-generation supercapacitors. The aim of this work was to study the electronic properties and geometric structure of “silicene–Ni” and “silicene–Cu” systems intended for use as LIB electrodes. The densities of electronic states, band structures, adhesion energies and interatomic distances in the silicene–(Cu, Ni) systems were determined by ab initio calculations. Silicene on a copper substrate exhibited temperature stability in the temperature range from 200 to 800 K, while on a nickel substrate, the structure of silicene was rearranged. Adsorption energies and bond lengths in the “silicene–Cu” system were calculated in the range of Li/Si ratios from 0.125 to 0.5. The formation of the Li2 isomer during the adsorption of lithium in a ratio to silicon of 0.375 and 0.5 was observed. Silicene was found to remain stable when placed on a copper substrate coated with a single layer of nickel. The charge redistribution caused by the addition of a nickel intermediate layer between silicene and a copper substrate was studied.

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Galashev, Alexander Y. y Alexey S. Vorob’ev. "Ab Initio Study of the Electronic Properties of a Silicene Anode Subjected to Transmutation Doping". International Journal of Molecular Sciences 24, n.º 3 (2 de febrero de 2023): 2864. http://dx.doi.org/10.3390/ijms24032864.

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In the present work, the electronic properties of doped silicene located on graphite and nickel substrates were investigated by first-principles calculations method. The results of this modeling indicate that the use of silicene as an anode material instead of bulk silicon significantly improves the characteristics of the electrode, increasing its resistance to cycling and significantly reducing the volume expansion during lithiation. Doping of silicene with phosphorus, in most cases, increases the electrical conductivity of the anode active material, creating conditions for increasing the rate of battery charging. In addition, moderate doping with phosphorus increases the strength of silicene. The behavior of the electronic properties of doped one- and two-layer silicene on a graphite substrate was studied depending on its number and arrangement of phosphorus atoms. The influence of the degree of doping with silicene/Ni heterostructure on its band gap was investigated. We considered the single adsorption of Li, Na, K, and Mg atoms and the polyatomic adsorption of lithium on free-standing silicene.

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Tesis sobre el tema "Silicène"

Ben, Jabra Zouhour. "Study of new heterostructures : silicene on graphene". Electronic Thesis or Diss., Aix-Marseille, 2021. http://www.theses.fr/2021AIXM0583.

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Le but de ce travail est la croissance du silicène sur Gr. J'ai décrit le substrat en fonction des conditions d’élaboration par CVD. Lorsque la proportion de H2 est faible il est possible d’obtenir du Gr homogène sur couche tampon (BL) sur SiC. Le STM et LEED montrent la superposition de la maille du Gr et de la reconstruction de la BL représentatif du Gr épitaxié. Lorsque la proportion de H2 est élevée la couche de Gr obtenue est totalement hydrogénée. Ceci est un résultat nouveau car aucun procédé d’intercalation d’hydrogène n’avait permis jusqu’à présent d’hydrogéner totalement les échantillons de (6x6)Gr épitaxié sur BL. Pour des proportions intermédiaires de H2/Ar, la coexistence de (6x6)Gr et H-Gr est observée. En fonction de la proportion de H2 dans le mélange gazeux, soit la surface du SiC reste passivée pendant toute la croissance du Gr et on obtient du H-Gr, soit le H2 désorbe partiellement, ou totalement et on obtient soit la coexistence des deux structures soit du (6x6)Gr pleine plaque. J’ai étudié la croissance par MBE de Si-ene sur (6x6)Gr. J’ai démontré qu'il est possible de former des flaques de Si-ene pour des épaisseurs de dépôt <0.5MC. Nous observons la présence de zones planes d’une épaisseur de 0.2-0.3nm correspondant à une monocouche de Si-ene, entourées d’îlots dendritiques 3D de Si. Les spectres Raman mettent en évidence un pic allant jusqu’à 563cm-1 ce qui est la valeur la plus proche du Si-ene FS jamais obtenue. Ces démontrent la formation de Si-ene quasi-FS. Ce travail contribue à une meilleure compréhension du mécanisme de croissance CVD du Gr et à l’avancement des recherches dans le domaine de la croissance épitaxiale des matériaux 2D
The topic of this thesis deals with the study of the growth and properties of silicene (Si-ene) on graphene (Gr) on 6H-SiC(0001) with the final goal of forming free-standing (FS) Si-ene on an insulating or semiconductor substrate. I have described the substrate as a function of the CVD processing conditions. When the proportion of H2 is low it is possible to obtain homogeneous Gr on buffer layer (BL) on SiC. The STM and LEED show the superposition of the Gr mesh and the BL reconstruction representative of the epitaxial Gr. When the proportion of H2 is high, the resulting Gr layer is fully hydrogenated. This is a new result as no hydrogen intercalation process has been able to fully hydrogenate (6x6)Gr samples epitaxial on BL until now. For intermediate proportions of H2/Ar, the coexistence of (6x6)Gr and H-Gr is observed. Depending on the proportion of H2 in the gas mixture, either the SiC surface remains passivated during the entire Gr growth and H-Gr is obtained, or the H2 partially or totally desorbs and either both structures coexist or full plate (6x6)Gr is obtained. I have studied the MBE growth of Si-ene on (6x6)Gr. I have shown that it is possible to form Si-ene puddles for deposit thicknesses <0.5MC. We observe the presence of flat areas of 0.2-0.3nm thickness corresponding to a Si-ene monolayer, surrounded by 3D dendritic islands of Si. The Raman spectra show a peak up to 563cm-1 which is the closest value to Si-ene FS ever obtained. This demonstrates the formation of quasi-FS Si-ene. This work contributes to a better understanding of the CVD growth mechanism of Gr and to the advancement of research in the field of epitaxial growth of 2D materials

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Solonenko, Dmytro Ihorovych. "Vibrational properties of epitaxial silicene on Ag(111)". Doctoral thesis, Universitätsbibliothek Chemnitz, 2017. http://nbn-resolving.de/urn:nbn:de:bsz:ch1-qucosa-229702.

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This dissertation works out the vibrational properties of epitaxial silicene, which was discovered by Vogt et al. in 2012 by the epitaxial synthesis on the silver substrate. Its two-dimensional (2D) character is modified in comparison to the free-standing silicene due to its epitaxial nature, since the underlying substrate alters the physical properties of silicene as a result of the strong hybridization of the electronic levels of the substrate and adlayer. The growth of silicene layers is complicated by the sensitivity of the Si structures to the experimental conditions, mainly temperature, resulting in the formation of several seemingly different surface reconstructions. Another Si structure appears on the Ag surface at a supramonolayer coverage. The Raman spectroscopy was utilized to understand the relation between different Si structures and reveal their origin as well as to investigate the phonon-related physical properties of two-dimensional Si sheets. The central core of this work is the growth and characterization of these 2D silicene monolayers on the Ag (111) surface as well as the formation of silicene multilayer structures. The characterization of these materials was performed using in situ surface-sensitive measurement methods such as Raman spectroscopy and low-energy electron diffraction under ultra-high vacuum conditions due to high chemical reactivity of epitaxial silicene. Additional characterization was done ex situ by means of scanning force microscopy. The experimentally determined spectral signature of the prototypical epitaxial (3x3)/(4x4) silicene structure was confirmed by ab initio calculations, in collaboration with theory groups. The Raman signatures of the other 2D and 3D Si phases on Ag (111) were determined which allowed us to provide a clear picture of their formation depending on the preparation conditions. The monitoring of the silicene multi-layer growth yielded the vibrational signature of the top layer, reconstructed in a (√3x√3) fashion. It was compared to the inverse, (√3x√3)-Ag/Si(111), system showing the vast amount of similarities, which suggest that the (√3x√3) reconstruction belong to the silver layer. The chemical and physical properties of this surface structure additionally strengthen this equivalence. The possibility of functionalization of epitaxial silicene was demonstrated via exposure to the atomic hydrogen under UHV conditions. The adsorbed hydrogen covalently bonds to the silicene lattice modifying it and reducing its symmetry. As shown by Raman spectroscopy, such modification can be reversed by thermal desorption of hydrogen. The excitation-dependent Raman measurements also suggest the change of the electronic properties of epitaxial silicene upon hydrogenation suggesting that its originally semi-metallic character is modified into a semiconducting one
Die experimentellen Forschungsarbeiten zum Thema Silicen basieren auf den 2012 von Vogt et al. durchgeführten Untersuchungen zu dessen Synthese auf Silbersubstraten. Diese Untersuchungen lieferten die Grundlage, auf der zweidimensionales (2D) epitaktisches Silicen sowie weitere 2D Materialien untersucht werden konnten. In den anfänglichen Arbeiten konnte dabei gezeigt werden, dass sich die Eigenschaften von epitaktischem Silicen gegenüber den theoretischen Vorhersagen von frei-stehendem Silicen unterscheiden. Darüber hinaus verkomplizieren sich die experimentellen Untersuchungen dieses 2D Materials, da auf dem Ag(111) Wachstumssubstrat sechs verschiedene 2D Si Polytypen existieren. Eine detaillierte Darstellung dieser Untersuchungen findet sich in dem einführenden Kapitel der vorliegen Promotionsschrift. Der zentrale Kern dieser Arbeit beschäftigt sich mit dem Wachstum und der Charakterisierung dieser 2D Silicen Monolagen auf Ag(111) Oberflächen sowie der Bildung von Silicen- Multilagen Strukturen. Die Charakterisierung dieser Materialien wurde in situ mit oberflächenempfindlichen Messmethoden wie der Raman Spektroskopie und der niederenergetischen Elektronenbeugung unter Ultrahochvakuum-Bedingungen durchgeführt. Eine zusätzliche Charakterisierung erfolgte ex situ mittels Raster-KraftMikroskopie. Die experimentell bestimmte spektrale Raman-Signatur der prototypischen epitaktischen (3x3)/(4x4) Silicene Struktur wurde durch ab initio Rechnungen, in Zusammenarbeit mit Theoriegruppen, bestätigt. Durch diesen Vergleich wir die zweidimensionale Natur der epitaktischen Silicen-Schichten vollständig bestätigt, wodurch andere mögliche Interpretationen ausgeschlossen werden können. Darüber hinaus wurden die Ramans-Signaturen der weiteren 2D und 3D Siliziumphasen auf Ag(111) bestimmt, wodurch sich ein klares Bild der Bildung dieser Strukturen in Abhängigkeit von den Präparationsbedingungen ergibt. Um die Möglichkeit der Funktionalisierung von Silicen und der weiteren 2D Si Strukturen zu testen, wurden diese unter UHV Bedingungen atomarem Wasserstoff ausgesetzt. Durch die Bindung zu den Wasserstoffamen wird die kristalline Struktur der Silicen-Schichten modifiziert und die Symmetrie reduziert, was sich deutlich in der spektralen Raman-Signatur zeigt. Wie mittels Raman Spektroskopie gezeigt werden konnte, kann diese Modifikation durch thermische Desorption des Wasserstoffs rückgängig gemacht werden, ist also reversibel. Raman Messungen mit verschiedenen Anregungswellenlängen deuten darüber hinaus auf die Änderung der elektronischen Eigenschaften der Silicen-Schichten durch die Hydrierung hin. Der ursprüngliche halbmetallische Charakter der epitaktischen Silicen-Schicht geht möglicherweise in einen halbleitenden Zustand über. Das Wachstum von Silicen Multilagen wurde ebenfalls mit in situ Ramanspektroskopie verfolgt. Die sich dabei ergebene Raman-Signatur wurde mit der Raman-Signatur von Ag terminiertem Si(111) verglichen. Hier zeigen sich große Ähnlichkeiten, die auf eine ähnliche atomare Struktur hindeuten und zeigen, dass Ag Atome für die Ausbildung der Oberflächenstruktur während des Wachstums der Si-Lagen verantwortlich sind. Die chemischen und physikalischen Eigenschaften dieser Struktur bestärken zusätzlich diese Äquivalenz

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Solonenko, Dmytro Ihorovych. "Vibrational properties of epitaxial silicene on Ag(111)". Doctoral thesis, Universitätsverlag der Technischen Universität Chemnitz, 2016. https://monarch.qucosa.de/id/qucosa%3A20801.

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This dissertation works out the vibrational properties of epitaxial silicene, which was discovered by Vogt et al. in 2012 by the epitaxial synthesis on the silver substrate. Its two-dimensional (2D) character is modified in comparison to the free-standing silicene due to its epitaxial nature, since the underlying substrate alters the physical properties of silicene as a result of the strong hybridization of the electronic levels of the substrate and adlayer. The growth of silicene layers is complicated by the sensitivity of the Si structures to the experimental conditions, mainly temperature, resulting in the formation of several seemingly different surface reconstructions. Another Si structure appears on the Ag surface at a supramonolayer coverage. The Raman spectroscopy was utilized to understand the relation between different Si structures and reveal their origin as well as to investigate the phonon-related physical properties of two-dimensional Si sheets. The central core of this work is the growth and characterization of these 2D silicene monolayers on the Ag (111) surface as well as the formation of silicene multilayer structures. The characterization of these materials was performed using in situ surface-sensitive measurement methods such as Raman spectroscopy and low-energy electron diffraction under ultra-high vacuum conditions due to high chemical reactivity of epitaxial silicene. Additional characterization was done ex situ by means of scanning force microscopy. The experimentally determined spectral signature of the prototypical epitaxial (3x3)/(4x4) silicene structure was confirmed by ab initio calculations, in collaboration with theory groups. The Raman signatures of the other 2D and 3D Si phases on Ag (111) were determined which allowed us to provide a clear picture of their formation depending on the preparation conditions. The monitoring of the silicene multi-layer growth yielded the vibrational signature of the top layer, reconstructed in a (√3x√3) fashion. It was compared to the inverse, (√3x√3)-Ag/Si(111), system showing the vast amount of similarities, which suggest that the (√3x√3) reconstruction belong to the silver layer. The chemical and physical properties of this surface structure additionally strengthen this equivalence. The possibility of functionalization of epitaxial silicene was demonstrated via exposure to the atomic hydrogen under UHV conditions. The adsorbed hydrogen covalently bonds to the silicene lattice modifying it and reducing its symmetry. As shown by Raman spectroscopy, such modification can be reversed by thermal desorption of hydrogen. The excitation-dependent Raman measurements also suggest the change of the electronic properties of epitaxial silicene upon hydrogenation suggesting that its originally semi-metallic character is modified into a semiconducting one.
Die experimentellen Forschungsarbeiten zum Thema Silicen basieren auf den 2012 von Vogt et al. durchgeführten Untersuchungen zu dessen Synthese auf Silbersubstraten. Diese Untersuchungen lieferten die Grundlage, auf der zweidimensionales (2D) epitaktisches Silicen sowie weitere 2D Materialien untersucht werden konnten. In den anfänglichen Arbeiten konnte dabei gezeigt werden, dass sich die Eigenschaften von epitaktischem Silicen gegenüber den theoretischen Vorhersagen von frei-stehendem Silicen unterscheiden. Darüber hinaus verkomplizieren sich die experimentellen Untersuchungen dieses 2D Materials, da auf dem Ag(111) Wachstumssubstrat sechs verschiedene 2D Si Polytypen existieren. Eine detaillierte Darstellung dieser Untersuchungen findet sich in dem einführenden Kapitel der vorliegen Promotionsschrift. Der zentrale Kern dieser Arbeit beschäftigt sich mit dem Wachstum und der Charakterisierung dieser 2D Silicen Monolagen auf Ag(111) Oberflächen sowie der Bildung von Silicen- Multilagen Strukturen. Die Charakterisierung dieser Materialien wurde in situ mit oberflächenempfindlichen Messmethoden wie der Raman Spektroskopie und der niederenergetischen Elektronenbeugung unter Ultrahochvakuum-Bedingungen durchgeführt. Eine zusätzliche Charakterisierung erfolgte ex situ mittels Raster-KraftMikroskopie. Die experimentell bestimmte spektrale Raman-Signatur der prototypischen epitaktischen (3x3)/(4x4) Silicene Struktur wurde durch ab initio Rechnungen, in Zusammenarbeit mit Theoriegruppen, bestätigt. Durch diesen Vergleich wir die zweidimensionale Natur der epitaktischen Silicen-Schichten vollständig bestätigt, wodurch andere mögliche Interpretationen ausgeschlossen werden können. Darüber hinaus wurden die Ramans-Signaturen der weiteren 2D und 3D Siliziumphasen auf Ag(111) bestimmt, wodurch sich ein klares Bild der Bildung dieser Strukturen in Abhängigkeit von den Präparationsbedingungen ergibt. Um die Möglichkeit der Funktionalisierung von Silicen und der weiteren 2D Si Strukturen zu testen, wurden diese unter UHV Bedingungen atomarem Wasserstoff ausgesetzt. Durch die Bindung zu den Wasserstoffamen wird die kristalline Struktur der Silicen-Schichten modifiziert und die Symmetrie reduziert, was sich deutlich in der spektralen Raman-Signatur zeigt. Wie mittels Raman Spektroskopie gezeigt werden konnte, kann diese Modifikation durch thermische Desorption des Wasserstoffs rückgängig gemacht werden, ist also reversibel. Raman Messungen mit verschiedenen Anregungswellenlängen deuten darüber hinaus auf die Änderung der elektronischen Eigenschaften der Silicen-Schichten durch die Hydrierung hin. Der ursprüngliche halbmetallische Charakter der epitaktischen Silicen-Schicht geht möglicherweise in einen halbleitenden Zustand über. Das Wachstum von Silicen Multilagen wurde ebenfalls mit in situ Ramanspektroskopie verfolgt. Die sich dabei ergebene Raman-Signatur wurde mit der Raman-Signatur von Ag terminiertem Si(111) verglichen. Hier zeigen sich große Ähnlichkeiten, die auf eine ähnliche atomare Struktur hindeuten und zeigen, dass Ag Atome für die Ausbildung der Oberflächenstruktur während des Wachstums der Si-Lagen verantwortlich sind. Die chemischen und physikalischen Eigenschaften dieser Struktur bestärken zusätzlich diese Äquivalenz.

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Ji, Zhonghang. "Strain-induced Energy Band-gap Opening of Silicene". Wright State University / OhioLINK, 2015. http://rave.ohiolink.edu/etdc/view?acc_num=wright1432635166.

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Quertite, Khalid. "Silicene growth on insulating ultra-thin film of NaCl". Thesis, Université Paris-Saclay (ComUE), 2018. http://www.theses.fr/2018SACLS467.

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Le silicène est l’équivalent du graphène pour le silicium avec une structure bidimensionnelle (2D). Il est supposé avoir des propriétés électroniques intéressantes comme les fermions de Dirac sans masse et présentant une grande mobilité des électrons. L’existence du silicène a été montrée récemment sur des substrats de métaux nobles comme l’argent ou l’or. Cependant les résultats montrent des interactions fortes entre la couche de silicène et le substrat métallique, ce qui a pour conséquence de détruire les propriétés électroniques intrinsèques du silicène. Dans le but de résoudre ce problème, nous proposons dans ce travail d’explorer d’autres substrats potentiels présentant de faibles interactions avec le silicène. Nous avons étudié la croissance de couches 2D de silicium sur un film mince isolant de NaCl. En effet, les métaux alcalins halogénés tel que NaCl offrent une solution avantageuse comme surface alternative puisqu'ils se comportent comme une couche diélectrique, permettant la caractérisation du silicène. Nous avons étudié les propriétés structurales et électroniques des couches de silicium 2D déposées sur un film mince de NaCl, lui-même déposé sur un substrat d’Ag(110). Une étude expérimentale a été réalisée combinant un grand nombre de techniques utilisées en science des surfaces telles que : « low energy electron diffraction » (LEED), « Auger electron spectroscopy » (AES), « scanning tunneling microscopy and spectroscopy » (STM/STS), «extended x-ray absorption fine structure » (EXAFS), « x-ray photoelectron spectroscopy » (XPS) et « angle resolved photoemission spectroscopy (ARPES) ». L’absorption d’atomes de silicium sur les films de NaCl révèle l’existence d’une couche de silicium 2D superficielle avec une structure très ordonnée en forme de nids d’abeilles. Cette couche présente une interaction faible avec le substrat tout en étant analogue au silicène. Enfin, des expériences préliminaires sur la croissance de silicene sur des films de NaCl dissociés sont présentées. L’effet de l’irradiation électronique du film de NaCl ainsi que des mesures d’ARPES sur le silicène intercalé sur Na sont présentées
Silicene, the silicon-based analog of graphene which has a two-dimensional (2D) structure. It is expected to have attractive electronic properties such as massless Dirac fermions and high electron mobility. The existence of silicene has been shown recently on noble metal substrates such as Ag and Au. The results present strong interactions between the silicene adlayer and the metallic substrate which destroy the intrinsic electronic properties of silicene. In order to solve this problem, we propose in this work to explore other potential substrates that have weaker interactions with silicene. We studied the growth of a 2D silicon layer on insulating NaCl thin film. Indeed, Alkali metal halides such as NaCl offer a great solution as an alternative surface because they behave as a dielectric layer, allowing characterization of silicene material. We studied the structural and electronic properties of 2D silicon layer grown on a NaCl film deposited over Ag(110) substrate. A combined experimental investigation was performed with a large number of techniques which are used in surface science such as: low energy electron diffraction (LEED), auger electron spectroscopy (AES), scanning tunneling microscopy and spectroscopy (STM/STS), extended x-ray absorption fine structure (EXAFS), x-ray photoelectron spectroscopy (XPS) and angle resolved photoemission spectroscopy (ARPES). The adsorption of silicon atoms on NaCl films reveals the existence of a 2D silicon sheet adlayer with a highly ordered honeycomb-like structure. The silicon ad-layer has weak interactions with the substrate and it mimics the structure of silicene. Finally, preliminary experiments on the growth of silicene on dissociated NaCl films are presented. The effect of electron irradiation on the NaCl film and initial ARPES measurement on the silicone intercalated-Na atoms system are presented

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Osborn, Tim H. "Ab Initio Simulations of Hydrogen and Lithium Adsorption on Silicene". Wright State University / OhioLINK, 2010. http://rave.ohiolink.edu/etdc/view?acc_num=wright1283177822.

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Benasutti, Patrick B. "Electronic and Structural Properties of Silicene and Graphene Layered Structures". Wright State University / OhioLINK, 2012. http://rave.ohiolink.edu/etdc/view?acc_num=wright1348192958.

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Ji, Zhonghang. "Exploring Two-Dimensional Graphene and Silicene in Digital and RF Applications". Wright State University / OhioLINK, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=wright1576345750912449.

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Ince, Alper. "Investigation Of The Structural Properties Of Silicene Nanoribbons By Molecular Dynamics Simulations". Master's thesis, METU, 2012. http://etd.lib.metu.edu.tr/upload/12614331/index.pdf.

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With the emergence of nanotechnology, mankind has obtained the capability to manipulate materials at nanoscale and this led to the invention of a new group of novel materials like carbon nanotubes, graphene and quantum nanodots. Silicene nanoribbons (SiNRs) are one of the newest members of this nanomaterial family which has been synthesized very recently by deposition on silver substrates. A SiNR sheet is made up of a layer of two dimensional honeycomb structure solely composed of silicon atoms. In this thesis, structural and mechanical properties of SiNR are being investigated with the help of classical empirical molecular dynamics simulation technique. In the first part of this thesis, structural properties of SiNR sheets have been investigated. This investigation has been carried out by performing classical molecular dynamics simulations using atomistic many-body potential energy functions at many different SiNR sheet lengths and widths, at low and room temperatures with and without periodic boundaries. It has been found that SiNR sheets do not have perfectly flat honeycomb geometry. It has also been found that finite length models are more likely to form tubular structures resembling distorted silicon nanotubes at room temperature. In the second part of this thesis, mechanical properties of SiNRs have been investigated. Mechanical properties of silicene nanoribbons of varying width have been investigated under 5% and 10% uniaxial strain via classical Molecular-Dynamics simulations at 1 K°
and 300 K°
temperatures by the aid of atomistic many-body potential energy functions. It has been found that under strain, SiNRs show such material properties: they are very ductile, they have considerable toughness and despite their low elasticity, they have a very long plastic range before fragmentation.

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Curcella, Alberto. "Looking for silicene: studies of silicon deposition on metallic and semiconductor substrates". Master's thesis, Alma Mater Studiorum - Università di Bologna, 2015. http://amslaurea.unibo.it/9314/.

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Nel presente lavoro espongo i risultati degli esperimenti svolti durante la mia internship all’Institut des NanoSciences de Paris (INSP), presso l’Università Pierre et Marie Curie (Paris VI), nel team "Phisico-Chimie et Dynamique des Surfaces", sotto la supervisione del Dott. Geoffroy Prévot. L’elaborato è stato redatto e in- tegrato sotto la guida del Dott. Pasquini, del dipartimento di Fisica e Astronomia dell’Università di Bologna. La tesi s’inserisce nel campo di ricerca del silicene, i.e. l’allotropo bidimensionale del silicio. Il cosidetto free-standing silicene è stato predetto teoricamente nel 2009 utilizzando calcoli di Density Functional Theory, e da allora ha stimolato un’intensa ricerca per la sua realizzazione sperimentale. La sua struttura elettronica lo rende particolarmente adatto per eventuali appli- cazioni tecnologiche e sperimentali, mentre lo studio delle sue proprietà è di grande interesse per la scienza di base. Nel capitolo 1 presento innanzitutto la struttura del silicene e le proprietà previste dagli studi pubblicati nella letteratura scientifica. In seguito espongo alcuni dei risultati sperimentali ottenuti negli ultimi anni, in quanto utili per un paragone con i risultati ottenuti durante l’internship. Nel capitolo 2 presento le tecniche sperimentali che ho utilizzato per effettuare le misure. Molto tempo è stato investito per ottenere una certa dimistichezza con gli apparati in modo da svolgere gli esperimenti in maniera autonoma. Il capitolo 3 è dedicato alla discussione e analisi dei risultati delle misure, che sono presentati in relazione ad alcune considerazioni esposte nel primo capitolo. Infine le conclusioni riassumono brevemente quanto ottenuto dall’analisi dati. A partire da queste considerazioni propongo alcuni esperimenti che potrebbero ulteriormente contribuire alla ricerca del silicene. I risultati ottenuti su Ag(111) sono contenuti in un articolo accettato da Physical Review B.

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Libros sobre el tema "Silicène"

Vogt, Patrick y Guy Le Lay, eds. Silicene. Cham: Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-319-99964-7.

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Spencer, Michelle J. S. y Tetsuya Morishita, eds. Silicene. Cham: Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-28344-9.

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Cahangirov, Seymur, Hasan Sahin, Guy Le Lay y Angel Rubio. Introduction to the Physics of Silicene and other 2D Materials. Cham: Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-319-46572-2.

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Vogt, Patrick y Guy Le Lay. Silicene: Prediction, Synthesis, Application. Springer, 2018.

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Spencer, Michelle y Tetsuya Morishita. Silicene: Structure, Properties and Applications. Springer London, Limited, 2016.

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Spencer, Michelle y Tetsuya Morishita. Silicene: Structure, Properties and Applications. Springer International Publishing AG, 2016.

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Spencer, Michelle y Tetsuya Morishita. Silicene: Structure, Properties and Applications. Springer, 2018.

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Lin, Ming-Fa. Silicene-Based Layered Materials: Essential Properties. Iop Publishing Ltd, 2020.

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Rubio, Angel, Seymur Cahangirov, Hasan Sahin y Guy Le Lay. Introduction to the Physics of Silicene and Other 2D Materials. Springer, 2016.

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Rubio, Angel, Seymur Cahangirov, Hasan Sahin y Guy Le Lay. Introduction to the Physics of Silicene and other 2D Materials. Springer, 2016.

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Capítulos de libros sobre el tema "Silicène"

Lew Yan Voon, Lok C. "Physical Properties of Silicene". En Silicene, 3–33. Cham: Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-28344-9_1.

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Yildirim, Handan y Abdelkader Kara. "Computational Studies of Silicene on Silver Surfaces". En Silicene, 203–13. Cham: Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-28344-9_10.

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Du, Yi y Xun Xu. "Adsorption of Molecules on Silicene". En Silicene, 215–42. Cham: Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-28344-9_11.

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Fleurence, Antoine. "Epitaxial Silicene: Beyond Silicene on Silver Substrates". En Silicene, 243–70. Cham: Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-28344-9_12.

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Ezawa, Motohiko. "Topological Physics of Honeycomb Dirac Systems". En Silicene, 35–62. Cham: Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-28344-9_2.

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Morishita, Tetsuya y Michelle J. S. Spencer. "Free-Standing Multilayer Silicene: Molecular-Dynamics and Density Functional Theory Studies". En Silicene, 63–81. Cham: Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-28344-9_3.

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Nakano, Hideyuki y Masataka Ohashi. "Soft Chemical Synthesis of Functionalized Silicene". En Silicene, 85–106. Cham: Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-28344-9_4.

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Spencer, Michelle J. S. y Tetsuya Morishita. "Theoretical Studies of Functionalised Silicene". En Silicene, 107–27. Cham: Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-28344-9_5.

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Houssa, Michel, André Stesmans y Valeri V. Afanas’ev. "Interaction Between Silicene and Non-metallic Surfaces". En Silicene, 129–40. Cham: Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-28344-9_6.

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Takagi, Noriaki, Chun Liang Lin y Ryuichi Arafune. "Silicene on Ag(111): Structure Evolution and Electronic Structure". En Silicene, 143–65. Cham: Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-28344-9_7.

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Actas de conferencias sobre el tema "Silicène"

Shah, Muzamil, Muhammad Qasim Mehmood y Yehia Massoud. "A Study to Investigate Monolayer-Silicene’s Ability to Realize Tuneable Beam Shifts". En Frontiers in Optics. Washington, D.C.: Optica Publishing Group, 2022. http://dx.doi.org/10.1364/fio.2022.jtu5b.23.

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We theoretically predict the tunable mechanical beam shifts on the surface of monolayer silicene in the presence of optical and electric fields. This unique ability of monolayer silicene can find exciting applications in biosensing and information processing.

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Prokhorenko, A., A. Gnidenko, A. Chibisov y M. Chibisova. "QUANTUM-MECHANICAL STUDY OF THE SUBSTITUTION AND ADSORPTION OF P ATOMS ON SILICENE". En Mathematical modeling in materials science of electronic component. LCC MAKS Press, 2022. http://dx.doi.org/10.29003/m3095.mmmsec-2022/143-146.

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Using quantum mechanical calculations, the binding energies of silicene with phosphorus atoms adsorbed on its surface was determined. The most favorable mutual arrangement of phosphorus atoms on the surface of silicene has been revealed. The change in the charge and local magnetic moment on phosphorus atoms depending on the specified configurations has been studied.

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Prokhorenko, Anastasia, Anton Gnidenko, Andrey Chibisov y Maria Chibisova. "ORDERED BEHAVIOR OF PHOSPHORUS ATOMS ON THE SURFACE OF SILICENE: DFT CALCULATIONS". En Mathematical modeling in materials science of electronic component. LCC MAKS Press, 2023. http://dx.doi.org/10.29003/m3608.mmmsec-2023/136-140.

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In this study, we employed quantum mechanical calculations to investigate the behavior of phosphorus atoms on the surface of a 2D silicon, known as silicene. We conducted a detailed analysis of the changes in binding energy for the adsorption or substitution of one or two phosphorus atoms on the silicene surface. Additionally, we determined the activation energies for diffusion in the cases of single and diatomic adsorption.

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Yuan, Feng y Xingang Liang. "Thermal Management in Silicene Nanosheets With Designed Cavities by Molecular Dynamic Simulations". En ASME 2016 5th International Conference on Micro/Nanoscale Heat and Mass Transfer. American Society of Mechanical Engineers, 2016. http://dx.doi.org/10.1115/mnhmt2016-6487.

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Silicene, the silicon-based two-dimensional structure with honeycomb lattice, has been discovered to have tremendous application potential in fundamental industries. However, the thermal transport mechanism and thermal properties of silicene has not been fully explained. We report a possible way to control the thermal transport and thermal rectification in silicene nanosheets by designing distributions of a series of triangular cavities in this paper with the nonequilibrium molecular dynamic simulations. The cavities are arranged in a staggered way. The reflection of phonon at the vertex and the base of the triangular cavities are quite different. This difference is used to control the phonon transport in opposite directions and such an arrangement is expected to have very significant thermal rectification effect. The size of cavities, the distance between the triangular cavities and the distribution of cavities are investigated to observe the thermal rectification, which would benefit the design of an experiment that can clearly demonstrate thermal rectification.

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Pamungkas, Mauludi Ariesto, Dessy Anggraeni Setyowati y Abdurrouf. "Optical properties of Ga-doped silicene and as-doped silicene: First principle calculations". En THE 8TH ANNUAL BASIC SCIENCE INTERNATIONAL CONFERENCE: Coverage of Basic Sciences toward the World’s Sustainability Challanges. Author(s), 2018. http://dx.doi.org/10.1063/1.5062764.

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Ezawa, Motohiko. "Silicene: Silicon-Based Topological Materials". En Proceedings of the International Symposium “Nanoscience and Quantum Physics 2012” (nanoPHYS’12). Journal of the Physical Society of Japan, 2015. http://dx.doi.org/10.7566/jpscp.4.012001.

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Lay, Guy Le, Seymur Cahangirov, Lede Xian y Angel Rubio. "Silicene phases on Ag(111)". En 2014 International Conference on Manipulation, Manufacturing and Measurement on the Nanoscale (3M-NANO). IEEE, 2014. http://dx.doi.org/10.1109/3m-nano.2014.7057339.

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Pandey, Dhanshree, C. Kamal y Aparna Chakrabarti. "Transition metal intercalated bilayer silicene". En DAE SOLID STATE PHYSICS SYMPOSIUM 2017. Author(s), 2018. http://dx.doi.org/10.1063/1.5028727.

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Silva, Jailson Gomes da, Luiz Antônio Ribeiro Junior, Geraldo Magela e. Silva y Antônio Luciano de Almeida Fonseca. "Electron-Phonon Coupling in Silicene Nanoribbons". En VII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Editora Letra1, 2018. http://dx.doi.org/10.21826/9788563800374070.

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Cinquanta, Eugenio, Guido Fratesi, Stefano dal Conte, Carlo Grazianetti, Francesco Scotognella, Salvatore Stagira, Caterina Vozzi, Giovanni Onida y Alessandro Molle. "Ultrafast carrier dynamics of epitaxial silicene". En SPIE OPTO, editado por Markus Betz y Abdulhakem Y. Elezzabi. SPIE, 2017. http://dx.doi.org/10.1117/12.2252009.

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