Academic literature on the topic 'Graphene-MoS2 Hybrid'

Research on hybrid graphene with other two-dimensional materials has gained considerable attention owing to their potential applications beyond single components. Through our first principles analysis via density functional theory, graphene-molybdenum disulphide (MoS2) demonstrated a band gap opening by 2 meV, from gapless graphene when MoS2 layer is introduced into the structure. The simulated graphene-MoS2 has a direct band gap situated at K point of Brillouin zone with preserved Dirac properties of graphene. The experimental studies on graphene-MoS2 also have been performed by preparing graphene-MoS2-chitin nanocomposite through facile liquid-phase exfoliation method. Apart from energy gap using Tauc relation, the physical morphology and nonlinear properties of the material were systematically characterized. Graphene-MoS2-chitin exhibits a modulation depth of 10.5%, which is lower than individual graphene but higher than individual MoS2. Further investigation on the material’s performance was done by integrating the fabricated film into Erbium-doped fiber laser. Stable nanosecond pulse laser operation was realized with graphene-MoS2-chitin hybrid saturable absorber. The pulse width was measured to be 156.4 ns with repetition rate of 1.89 MHz, corresponding to a peak power of 56.13 mW and pulse energy of 8.78 nJ.

Nowadays, it has been challenging to develop novel techniques and synthesis processes for hybrid two-dimensional materials. Hence, this research presents an innovative technique for the fabrication of MoS2-Graphene (MoS2-Gr) hybrid nanostructured materials. The graphene was effectively generated in-situ and incorporated into the interlayer spacing of MoS2, which was synthesized by using a co-precipitation process with diethyl glycol as the solvent, followed by annealing the as-synthesized MoS2 at 800 oC for two hours in an inert atmosphere. The integrated graphene enhanced the width of MoS2 interlayers, exposing a substantial concentration of active edge sites in the hybrid material, according to SEM, XRD, HR-TEM, and other characterizations. This research might lead to the development of viable hybrid structured materials for various applications. In addition, this study outlines a novel advanced approach for creating hybrid 2D nanostructured materials with superior characteristics.

This paper investigates the influence of various configurations and flakes of: i) graphene, ii) graphene/MoS2/graphene and iii) MoS2/graphene/MoS2 over a thin layer of gold on the performance of a surface plasmon resonance (SPR) biosensor. The reflectance curves of the proposed SPR biosensor are obtained, analyzed and compared for different combinations and thicknesses of the biosensors’ layers in refractive indices (RI) of 1 and 1.02, resembling an air and a bacterial medium, respectively. An in-depth analysis based on finite difference time domain method is performed to describe the sensor response considering sensitivity, full width at half maximum and minimum reflectance. The obtained results show that the sensitivity of the biosensor with a 50 nm Au and a 5 nm TiO2 (as the adhesive layer between the Au- layer and the prism) is equal to 61°/RIU. In order to increase further the sensitivity, different stacks and thicknesses of MoS2/graphene/MoS2 and graphene/MoS2/graphene configurations on the Au layer are added. The achieved outcomes reveal that the sensitivity is improved for a monolayer of MoS2 (1L_MoS2) sandwiched between double layers of graphene (2L_G) on 50 nm Au and 5 nm TiO2 (1L_MoS2/2L_G/1L_MoS2/50nmAu/5nmTiO2/Prism-BK7). This combination yields a sensitivity of 71.5 °/RIU for RI changes in the sensing medium (Δn) of 0.02 with a great detection accuracy of 0.33. We hope that – based on the outcomes of this investigation - the proposed structures can open new windows to improve the SPR biosensor detection of biological species.

ABSTRACTThe presence of a direct optical bandgap in the transition metal dichalcogenide (TMD) layers leads to promising applications in optoelectronic devices such as phototransistors and photodetectors. These devices are commonly fabricated using few-layer and monolayer MoS2 sheets obtained using mechanical exfoliation or chemical vapor deposition techniques. The hybrid structure of quantum dots (QDs) and 2D materials has been investigated to provide outstanding properties for various applications. Herein we report the fabrication of a hybrid QDs/MoS2 photodetector consisting of graphene quantum dots (GQDs) and multilayer MoS2 sheets. The hybrid GQDs and MoS2 films are characterized by atomic force microscopy (AFM); additionally, the I-V characteristics are measured by two-point probe station.

Molybdenum disulfide (MoS2) can be an excellent candidate for being combined with carbon nanomaterials to obtain new hybrid nanostructures with outstanding properties, including higher catalytic activity. The aim of the conducted research was to develop the novel production method of hybrid nanostructures formed from MoS2 and graphene oxide (GO). The nanostructures were synthesized in different weight ratios and in two types of reactors (i.e., impinging jet and semi-batch reactors). Physicochemical analysis of the obtained materials was carried out, using various analytical techniques: particle size distribution (PSD), thermogravimetric analysis (TGA), FT-IR spectroscopy, X-ray diffraction (XRD), and scanning electron microscopy (SEM). Due to the potential application of materials based on MoS2 as the catalyst for hydrogen evolution reaction, linear sweep voltammetry (LSV) of the commercial MoS2, synthesized MoS2 and the obtained hybrid nanostructures was performed using a three-electrode system. The results show that the developed synthesis of hybrid MoS2/GO nanostructures in continuous reactors is a novel and facile method for obtaining products with desired properties. The hybrid nanostructures have shown better electrochemical properties and higher onset potentials compared to MoS2 nanoparticles. The results indicate that the addition of carbon nanomaterials during the synthesis improves the activity and stability of the MoS2 nanoparticles.

Abstract In this paper, we fabricate a large-area chemiresitive type MoS2/graphene films sensor is grown by spray pyrolysis technique. The prepared sensor films were characterization by XRD, SEM, TEM Raman and BET analysis. The synergistic effect between MoS2 and graphene through the CVD method produces such a hierarchical layer-by-layer assembly of the thin film structure. MoS2/graphene hybrid films not only show enhanced NO2 sensitivity compared to NO2 sensitivity alone. Graphene or MoS2 films, but they also exhibit characteristics of rapid response and strong reproducibility. Selectiveness and stability findings demonstrate the outstanding sensing properties of the MoS2 thin film sensor. The MoS2/G showed higher sensitivity (81%) towards NO2 gas at the concentration of 1000 ppm followed by graphene (22 %) and MoS2 (45 %) based sensors in sequence. The MoS2/G sensor also exhibits fast response (12 s) and recovery time (17 s) than other sensor samples. The concept of operation and sensing mechanism behind their impressive results has also been studied in depth. The effect of humidity on the performance of gas sensing was also discussed in the point of practical device applications.

Sodium-ion batteries have potential as energy-storage devices owing to an abundant source with low cost. However, most electrode materials still suffer from poor conductivity, sluggish kinetics, and huge volume variation. It is still challenging to explore apt electrode materials for sodium-ion battery applications to avoid the pulverization of electrodes induced by reversible intercalation of large sodium ions. Herein, we report a single-step facile, scalable, low-cost, and high-yield approach to prepare a hybrid material; i.e., MoS2 with graphene (MoS2-G). Due to the space-confined effect, thin-layered MoS2 nanosheets with a loose stacking feature are anchored with the graphene sheets. The semienclosed hybrid architecture of the electrode enhances the integrity and stability during the intercalation of Na+ ions. Particularly, during galvanostatic study the assembled Na-ion cell delivered a specific capacity of 420 mAhg−1 at 50 mAg−1, and 172 mAhg−1 at current density 200 mAg−1 after 200 cycles. The MoS2-G hybrid excels in performance due to residual oxygen groups in graphene, which improves the electronic conductivity and decreases the Na+ diffusion barrier during electrochemical reaction, in comparison with a pristine one.

We investigate a high-sensitivity surface plasmon resonance (SPR) biosensor consisting of a Au layer, four-layer MoS2, and monolayer graphene. The numerical simulations, by the transfer matrix method (TMM), demonstrate the sensor has a maximum sensitivity of 282°/RIU, which is approximately 2 times greater than the conventional Au-based SPR sensor. The finite difference time domain (FDTD) indicates that the presence of MoS2 film generates a strong surface electric field and enhances the sensitivity of the proposed SPR sensor. In addition, the influence of the number of MoS2 layers on the sensitivity of the proposed sensor is investigated by simulations and experiments. In the experiment, MoS2 and graphene films are transferred on the Au-based substrate by the PMMA-based wet transfer method, and the fabricated samples are characterized by Raman spectroscopy. Furthermore, the fabricated sensors with the Kretschmann configuration are used to detect okadaic acid (OA). The okadaic acid–bovine serum albumin bioconjugate (OA-BSA) is immobilized on the graphene layer of the sensors to develop a competitive inhibition immunoassay. The results show that the sensor has a very low limit of detection (LOD) of 1.18 ng/mL for OA, which is about 22.6 times lower than that of a conventional Au biosensor. We believe that such a high-sensitivity SPR biosensor has potential applications for clinical diagnosis and immunoassays.

Hybrid structures often possess superior properties to those of their component materials. This arises from changes in the structural or physical properties of the new materials. Here, we investigate the structural, electronic, and gas-adsorption properties of hybrid structures made from graphene/hexagonal boron nitride and 2H-molybdenum disulfide (G/BN@MoS2) monolayers. We consider hybrid systems in which the G/BN patch is at the Mo plane (model I) and the S plane (model II). We find that the implanted hexagon of G or BN in MoS2 alters its electronic properties: G@MoS2 (I,II) are metallic, while BN@MoS2 (I) is an n-type conducting and BN@MoS2 (II) is semiconducting. We study the molecular adsorption of some diatomic gases (H2, OH, N2, NO, CO), triatomic gases (CO2, NO2, H2S, SO2), and polyatomic gases (COOH, CH4, and NH3) on our hybrid structures while considering multiple initial adsorption sites. Our results suggest that the hybrid systems may be suitable materials for some applications: G@MOS2 (I) for oxygen reduction reactions, BN@MoS2 (I,II) for NH3-based hydrogen production, and G@MoS2 (I) and BN@MoS2 (I,II) for filtration of No, Co, SO2, H2S, and NO2.

In this thesis a variety of topics concerning 2D materials that have been separated from bulk layered crystals are discussed. Throughout the thesis, single and few layers of graphene, fluorinated graphene, MoS2 and WS2 are used. Two new methods of freely suspending 2D materials are presented as well as a method of removing the background from optical images. This aids contrast measurements for the determination of the number of layers. Fluorinated graphene is found to be sensitive to beta radiation; the resistance of fluorinated graphene transistors is shown to decrease upon exposure to the radiation. This happens due to the carbon-fluorine bond breaking. The sp3 hybridised structure of the fluorinated graphene is reduced back into the sp2 hybridised structure of pristine graphene. The superconducting properties of molybdenum-rhenium are characterised. It is shown to have a transition temperature of 7.5 K. It is also discovered that the material has a resistance to hydrofluoric acid; the acid etches nearly all other superconducting materials. This makes MoRe a possible candidate to explore superconductivity in conjunction with high mobility suspended graphene. To see if the material is compatible with graphene, a supported Josephson junction is fabricated. A proximity induced super current is sustained through the junction up to biases of ∼ 200 nA. The temperature dependence of the conductivity is measured for both suspended MoS2 and WS2 on a hexagonal boron nitride substrate. The dominant hopping mechanism that contributes to the conductivity at low temperatures is found to be Mott variable range hopping, with the characteristic T−1/3 dependence. The hopping transport is due to impurities that are intrinsic to the crystals, this is confirmed by comparing the results with those of supported devices on SiO2.

This Ph.D. project is aimed to discover new strategies to develop materials to utilize in the fields of Green Energy and Green Chemistry and it was directed at the application of 2D Materials in particular. This thesis is divided into five main chapters where we presented five exemplary systems in which we focused our attention on different aspects of materials design. Each chapter comprises an introduction and a conclusion section, in which we tried to go into the details of each targeted application and of the specific design strategy employed. However, at the beginning and at the end of the thesis, the reader can find an Introduction and a Conclusion section where we tried to collocate the goals and challenges of this work within a broader context of materials science and catalysis/electrocatalysis. In our studies in the Green Energy area, we focused on the use of MoS2-based materials in water splitting cathodic half-reaction in order to obtain the best possible performance in hydrogen generation in different conditions. To do that, different strategies were developed to drive the original material to adapt to specific application. In detail, in Chapter Two we investigated the design of three-dimensional MoS2 structures doped with different amount of Ni in order to activate MoS2 for the Hydrogen Evolution Reaction (HER) performed in alkaline environment, which typically hinder this reaction. We carried out an extensive structural characterization in order to establish the role of each type of active sites formed on the material in the HER activity and kinetics. In Chapter Three, we developed an electrodeposition method for preparing amorphous MoS2/Ag2S hybrid using recycled DVD as the support; this revealed as a viable opportunity to turn an abundant waste into an added-value material. After a suitable investigation to understand what kind of material was formed upon electrodeposition, MoS2/Ag2S/DVD was tested for HER in acidic medium. In Chapter Four another kind of hybrid was prepared by designing a one-pot solvothermal synthesis of MoS2(1-x)Se2x nanosheets grown on N-doped reduced Graphene Oxide (N-rGO). The goal was the control of the optoelectronic properties of the final material, since the combination of MoS2(1-x)Se2x and N-rGO allows to form p-n nanojunctions, which induce an enhancement of HER activity upon illumination with visible light. Then we used different techniques to prove what was the best Se:S ratio to optimize both the absolute performances in HER and the enhancement upon light irradiation. Regarding Green Chemistry area, we used Graphene Acid (GA) as starting material and we exploited its uniform surface functionalization to prepare materials for heterogeneous catalysis for different reactions, comparing them with the benchmark Graphene Oxide (GO), modified with the same protocol. In Chapter Five, we synthesized a heterogeneous catalyst by covalently grafting Ferrocene (Fc) moieties to –COOH surface groups of GA and GO. The resulting Fc-modified graphene derivatives have been tested as heterogeneous catalysts for the C-H insertion of aryl diazonium salts into several arene substrates. The tests revealed a strong influence of the support, which we could attribute the intrinsic properties of GA. In Chapter Six, we have grown Pd nanoparticles on GA to prepare a catalyst for Suzuki-Miyaura cross coupling reaction. We have studied the effect of surface functionalization on the nanoparticles formation process and on the derived capability on the controlling the size distribution. The catalysts were tested in Suzuki cross coupling in green conditions and we could highlight the influence of nanoparticles size on activity. Moreover, we studied the same catalysts also for boronic acid homocoupling reaction, that can provide similar final products, but in a more atom economically way.
Questo progetto di dottorato è mirato alla scoperta di nuove strategie per lo sviluppo di materiali da utilizzare nei campi della Green Energy e della Green Chemistry ed è rivolto all’applicazione dei materiali 2D in particolare. Questa tesi è divisa in cinque capitoli principali dove presentiamo cinque sistemi esemplificativi in cui ci siamo focalizzati su diversi aspetti del design del materiale. Ogni capitolo comprende una sezione di introduzione e una di conclusione, in cui abbiamo provato ad andare nel dettaglio di ogni applicazione e della specifica strategia di design utilizzata. In ogni caso, all’inizio e alla fine della tesi, il lettore può trovare una sezione di Introduzione e una di Conclusione dove abbiamo provato a collocare gli obbiettivi e le sfide di questo lavoro in un contesto più ampio della scienza dei materiali e della catalisi/elettrocatalisi. Nei nostri studi nell’area della Green Energy, ci siamo focalizzati sull’utilizzo di materiali a base MoS2 per la riduzione dell’acqua così da ottenere le migliori performance possibile nella generazione di idrogeno in diverse condizioni. Abbiamo sviluppato diverse strategie per indurre il materiale originale ad adattarsi alla specifica applicazione. Nel Capitolo Due abbiamo investigato il design di strutture 3D di MoS2 drogato con diverse quantità di Ni, con lo scopo di attivare il MoS2 per Hydrogen Evolution Reaction (HER) in ambiente alcalino, che di solito ostacola la reazione. Abbiamo eseguito un’estensiva analisi strutturale per stabilire il ruolo di ogni tipo di sito attivo formato sul materiale nell’attività e nella cinetica della HER. Nel Capitolo Tre, abbiamo sviluppato un metodo di elettrodeposizione per preparare un ibrido MoS2/Ag2S amorfo usando DVD riciclati come supporto, rivelandosi un’ottima strada per ridare valore a un materiale di scarto. Dopo un’adeguata analisi per capire il tipo di materiale formato, MoS2/Ag2S/DVD è stato testato per la HER in ambiente acido. Nel Capitolo Quattro abbiamo preparato un ibrido ottimizzando una sintesi solvotermale di nanofogli di MoS2(1-x)Se2x su Grafene Ossido ridotto drogato-N (N-rGO). L’obiettivo era il controllo delle proprietà optoelettroniche del materiale, dato che la combinazione di MoS2(1-x)Se2x e N-rGO permette di formare nanogiunzione p-n, che inducono un aumento dell’attività HER sotto illuminazione. Abbiamo utilizzato differenti tecniche per provare quale fosse il miglior rapporto Se:S per ottimizzare sia la performance assoluta in HER sia l’incremento dovuto all’irradiamento. Riguardo all’area della Green Chemistry, abbiamo utilizzato il Grafene Acido (GA) come materiale di partenza e abbiamo sfruttato la sua funzionalizzazione superficiale uniforme per preparare materiali per catalisi eterogenea di diverse reazioni, comparandoli con il riferimento Grafene Ossido (GO), modificato con la stessa procedura. Nel Capitolo Cinque, abbiamo sintetizzato un catalizzatore eterogeneo attaccando unità di Ferrocene (Fc) a GA e GO. I risultanti derivati grafenici modificati con Fc sono stati testati come catalizzatori eterogenei per l’inserimento di sali di diazonio aromatici in substrati arenici. I test hanno rivelato una forte incidenza del supporto, attribuibile alle proprietà intrinseche del GA. Nel Capitolo Sei, abbiamo cresciuto nanoparticelle di Pd sul GA per preparare un catalizzatore per la reazione di cross coupling Suzuki-Miyaura. Abbiamo studiato gli effetti della chimica superficiale sul processo di formazione delle nanoparticelle e sulla conseguente capacità di controllare la taglia. I catalizzatori sono stati testati nella Suzuki-Miyaura in condizioni green e abbiamo potuto evidenziare l’influenza della taglia delle nanoparticelle sull’attività. In aggiunta, abbiamo studiato gli stessi catalizzatori anche per la reazione di homocoupling di acidi boronici, la quale può fornire simili prodotti finali, ma con un migliore economia atomica.

A novel 2D hybrid with MoS₂ nanocrystals strongly coupled on nitrogen-enriched graphene (MoS₂/NGg-C₃N₄) is realized by mild temperature pyrolysis (550 °C) of a self-assembled precursor (MoS₃/g-C₃N₄–H⁺/GO). With rich active sites, the boosted electronic conductivity and the coupled structure, MoS₂/NGg₋C₃N₄ achieves superior lithium storage performance.

碩士
國立中正大學
光機電整合工程研究所
105
Carbon dioxide (CO2) emission causing global warming has been a crucial issue these years. In addition to reducing the amount of greenhouse gas emission, scientists discover that photocatalytic conversion of carbon dioxide, a process of chemical reduction whereby carbon dioxide is reduced to CO2 or hydrocarbons under solar excitation, turns out to be a feasible method to solve the environmental emergency and energy shortage by reutilizing CO2 to fuels. As a result, it is very important to develop high-performance photocatalysts to enhance photocatalytic activity of CO2 conversion and further to understand the mechanism. Two-dimensional molybdenum disulfide (MoS2) not only has narrow and tunable band gap, bit its photocatalytic activity and hydrolization are also very similar to platinum (Pt), which makes it a suitable research candidate. On the other hand, a photocatalyst based on graphene has these advantages: high excellent electronic conductivity, large specific surface area, good optical transmittance, and superior chemical stability. Several researches have indicated that the characteristics of semiconductors can be changed with graphene hybrid. By analyzing the change of band gap and band position, we can have a better understanding of its mechanism and further enhancing the photocatalytic activity of CO2 reduction to solar fuels. Several photocatalytic products of MoS2/graphene hybrid are detected by gas chromatograph (GC) system comparing with pure monolayer MoS2. Quantum efficiency (QE) performance of our hybrid material is about 6 times higher than pure monolayer MoS2., which makes it an outstanding contribution to the excellent photocatalytic CO2 reduction.

Perovskite oxides have provided a wide variety of exotic functionalities based on their unique physical and chemical properties. By combining different perovskite oxides, interesting physical phenomena have been observed at the interfaces of perovskite heterostructures. The most interesting among these phenomena is the formation of two dimensional electron gas at the interface of two perovskite materials SrTiO3 and LaAlO3 which led to a number of fascinating physical properties such as metal-insulator transition, super-conductivity, large negative magnetoresistance and so on. This has raised the interest in exploiting the interface of various hybrids structures built on the perovskite oxide backbone. On the other hand, the two dimensional (2D) van der Waals materials such as graphene, MoS2, boron nitride etc. represent a new paradigm in the 2D electron-ics. The functionalities of these individual materials have been combined to obtain new enriched functionalities by stacking different materials together forming van der Waals heterostructures. In this work, we present a detailed study of the interface in hybrid structures made of vander Waals materials (graphene and MoS2) and their hybrids with a perovskite material namely, SrTiO3 which is known as the building block of complex oxide heterostructures. In graphene-MoS2 vertical heterostructure, we have carried out a detailed set of investigations on the modulation of the Schottky barrier at the graphene-MoS2 interface with varying external electric field. By using different stacking sequences and device structures, we obtained high mobility at large current on-off ratio at room temperature along with a tunable Schottky barrier which can be varied as high as ∼ 0.4 eV by applying electric field. We also explored the interface of graphene and SrTiO3 as well as MoS2 and SrTiO3 by electrical transport and low frequency 1/f noise measurements. We observed a hysteretic feature in the transfer characteristics of dual gated graphene and MoS2 field effect transistors on SrTiO3. The dual gated geometry enabled us to measure the effective capacitance of SrTiO3 interface which showed an enhancement indicating the possible existence of negative capacitance developed by the surface dipoles at the interface of SrTiO3 and the graphene or MoS2 channel. Our 1/f noise study and the analysis of higher order statistics of noise also support the possibility of electric field-driven reorient able surface dipoles at the interface.

This thesis work contains electrical transport and low frequency (1/f) noise measurements in ultrathin graphene and Molybdenum disulphide (MoS2) field effect transistors (FET). From the measurements, We mainly focus on the origin of disorder in both the materials. To address the orgin of disorder in graphene, we study single and bilayer graphene-FET devices on SiO2 substrate. We observe that both conductivity and mobility are mainly determined by substrate induced long range, short range, and polar phonon scattering. For further confirmation, we fabricate suspended graphene devices which show extremely high mobility. We find that, in contrast to substrate-supported graphene, conductivity and mobility in suspended graphene are governed by the longitudinal acoustic phonon scattering at high temperature and the devices reach a ballistic limit at low temperature. We also conduct low frequency 1/f noise measurements, known to be sensitive to disorder dynamics, to extract more information on the nature of disorder. The measurements are carried out both in substrate-supported and suspended graphene devices. We find that 1/f noise in substarted graphene is mainly determined by the trap charges in the SiO2 substrate. On the other hand, noise behaviour in suspended graphene devices can not be explained with trap charge dominated noise model. More-over, suspended devices exhibit one order of magnitude less noise compared to graphene on SiO2 substrate. We believe noise in suspended graphene devices probably originate from metal-graphene contact regions. In the second part of our work, We present low temperature electrical transport in ultrathin MoS2 fields effect devices, mechanically exfoliated onto Si/SiO2 substrate. Our experiments reveal that the electronic states in MoS2 are localized well up to the room temperature over the experimentally accessible range of gate voltage. This manifests in two dimensional (2D) variable range hopping (VRH) at high temperatures, while below ~ 30 K the conductivity displays oscillatory structures in gate voltage arising from resonant tunneling at the localized sites. From the correlation energy (T0) of VRH and gate voltage dependence of conductivity, we suggest that the charged impurities are the dominant source of disorder in MoS2. To explore the origin of the disorder, we perform temperature dependent I - V measurements at high source-drain bias. These measurements indicate presence of an exponentially distributed trap states in MoS2 which originate from the structural inhomogeneity. For more detailed investigation, we employ 1/f noise which further confirms possible presence of structural disorder in the system. The origin of the localized states is also investigated by spectroscopic studies, which indicate a possible presence of metallic 1T-patches inside semiconducting 2H phase. From all these evidences, we suggest that the disorder is internal, and achieving high mobility in MoS2 FET requires a greater level of crystalline homogeneity.

Technology scaling beyond Moore’s law demands cutting-edge solutions of the gate length scaling in sub-10 nm regime for low power high speed operations. Recently SOI technology has received considerable attention, however manufacturable solutions in sub-10 nm technologies are not yet known for future nanoelectronics. Therefore, to continue scalinginsub-10 nm region, new one(1D) and two dimensional(2D) “nano-materials” and engineering are expected to keep its pace. However, significant challenges must be overcome for nano-material properties in carrier transport to be useful in future silicon nanotechnology. Thus, it is very important to understand and modulate their electronic band structure and transport properties for low power nanoelectronics applications. This thesis tries to provide solutions for some problems in this area. In recent times, one dimensional Silicon nanowire has emerged as a building block for the next generation nano-electronic devices as it can accommodate multiple gate transistor architecture with excellent electrostatic integrity. However as the experimental study of various energy band parameters at the nanoscale regime is extremely challenging, usually one relies on the atomic level simulations, the results of which are at par with the experimental observations. Two such parameters are the band gap and effective mass, which are of pioneer importance for the understanding of the current transport mechanism. Although there exists a large number of empirical relations of the band gap in relaxed Silicon nanowire, however there is a growing demand for the development of a physics based analytical model to standardize different energy band parameters which particularly demands its application in TCAD software for predicting different electrical characteristics of novel devices and its strained counterpart to increase the device characteristics significantly without changing the device architecture. In the first part of this work reports the analytical modeling of energy band gap and electron transport effective mass of relaxed and strained Silicon nanowires in various crystallographic directions for future nanoelectronics. The technology scaling of gate length in beyond Moore’s law devices also demands the SOI body thickness, TSi0 which is essentially very challenging task in nano-device engineering. To overcome this circumstance, two dimensional crystals in atomically thin layered materials have found great attention for future nanolectronics device applications. Graphene, one layer of Graphite, is such 2D materials which have found potentiality in high speed nanoelectronics applications due to its several unique electronic properties. However, the zero band gap in pure Graphene makes it limited in switching device or transistor applications. Thus, opening and tailoring a band gap has become a highly pursued topic in recent graphene research. The second part of this work reports atomistic simulation based real and complex band structure properties Graphene-Boron nitride heterobilayer and Boron Nitride embedded Graphene nanoribbons which can improve the grapheme and its nanoribbon band structure properties without changing their originality. This part also reports the direct band-to-band tunneling phenomena through the complex band structures and their applications in tunnel field effect transistors(TFETs) which has emerged as a strong candidate for next generation low-stand by power(LSTP) applications due to its sub-60mV/dec Sub threshold slope(SS). As the direct band-to-band tunneling(BTBT) is improbable in Silicon(either its bulk or nanowire form), it is difficult to achieve superior TFET characteristics(i.e., very low SS and high ON cur-rent) from the Silicon TFETs. Whereas, it is explored that much high ON current and very low subthreshold slope in hybrid Graphene based TFET characteristics open a new prospect in future TFETs. The investigations on ultrathin body materials also call for a need to explore new 2D materials with finite band gap and their various nanostructures for future nanoelectronic applications in order to replace conventional Silicon. In the third part of this report, we have investigated the electronic and dielectric properties of semiconducting layered Transition metal dichalcogenide materials (MX2)(M=Mo, W;X =S, Se, Te) which has recently emerged as a promising alternative to Si as channel materials for CMOS devices. Five layered MX2 materials(exceptWTe2)in their 2D sheet and 1D nanoribbon forms are considered to study the real and imaginary band structure of thoseMX2 materials by atomistic simulations. Studying the complex dispersion properties, it is shown that all the five MX2 support direct BTBT in their monolayer sheet forms and offer an average ON current and subthresholdslopeof150 A/mand4 mV/dec, respectively. However, onlytheMoTe2 support direct BTBT in its nanoribbon form, whereas the direct BTBT possibility in MoS2 and MoSe2 depends on the number of layers or applied uniaxial strain. WX2 nanoribbons are shown to be non-suitable for efficient TFET operation. Reasonably high tunneling current in these MX2 shows that these can take advantage over conventional Silicon in future tunnel field effect transistor applications.