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Автор: Grafiati

Опубліковано: 6 вересня 2023

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1

Kumari, Jyoti, Shalini Tomar, Sukhendra Sukhendra, Banwari Lal Choudharya, Upasana Rani, and Ajay Singh Verma. "Fundamental Physical Properties of LiInS2 and LiInSe2 Chalcopyrite Structured Solids." 3, no. 3 (September 28, 2021): 62–69. http://dx.doi.org/10.26565/2312-4334-2021-3-09.

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For the couple of chalcopyrite compounds, we have theoretically studied the various properties for example structural, electronic optical and mechanical properties. The band structure curve, the density of states as well as the total energy have been investigated with the help of ATK-DFT by using the pseudo-potential plane wave method. For the LiInS2 and LiInSe2 chalcopyrites, we have found that these compounds possess direct band gap; which is 3.85 eV and 2.61 eV for LiInS2 and LiInSe2 respectively. It shows that the band gap is decreasing from ‘S’ to ‘Se’ as well as the B/G ratio called Pugh’s ratio is 2.10 for LiInS2 and 2.61 for LiInSe2 so these compounds are ductile in nature also these compounds are found to be mechanically stable. The study of this work display that the couple of these chalcopyrite compounds can be the promising candidate for the substitution of absorbing layer in the photovoltaic devices.

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2

Khan, Karina, Kamal N. Sharma, Amit Soni, and Jagrati Sahariya. "First principle study of optical and electronic response of Ca-based novel chalcopyrite compounds." Physica Scripta 98, no. 3 (February 15, 2023): 035821. http://dx.doi.org/10.1088/1402-4896/acb8ee.

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Abstract A series of Ca-based novel chalcopyrite compounds have been studied by means of the full-potential linearized augmented plane wave method. In this work, we have used one of the utmost precise exchange and correlation functional of Tran-Blaha modified Becke Johnson (TB-mBJ) for the investigation of electronic as well as optical properties of Ca based chalcopyrite compounds namely, CaXY2 (X = Ge, Sn; Y = N, P, As). The computed energy bands and density of states reveals the semiconducting nature of all these studied compounds. The bandgap of CaXY2 (X = Ge, Sn; Y = N, P, As) compounds are found within the energy range 1.60–3.74 eV. The frequency dependent optical properties are investigated here, to understand the probable usage of these Ca-based chalcopyrite’s in optoelectronic applications. The imaginary dielectric tensors are presented and explained in terms of inter-band transitions. The integrated absorption coefficients are calculated to interpret the absorption spectra of all studied compounds.

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3

Dietrich, M., A. Burchard, D. Degering, M. Deicher, J. Kortus, R. Magerle, A. Möller, V. Samokhvalov, S. Unterricker, and R. Vianden. "Quadrupole Interaction in Ternary Chalcopyrite Semiconductors: Experiments and Theory." Zeitschrift für Naturforschung A 55, no. 1-2 (February 1, 2000): 256–60. http://dx.doi.org/10.1515/zna-2000-1-245.

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Electric field gradients have been measured at substitutional lattice sites in ternary semiconductors using Perturbed γ -γ Angular Correlation spectroscopy (PAC). The experimental results for AIBIIIC2 chalcopyrite structure compounds and • AIIB2IIIC4IV defect chalcopyrites are compared with ab nitio calculations. The latter were carried out with the WIEN code that uses the Full Potential Linearized Augmented Plane Wave method within a density functional theory. The agreement between experiment and theory is in most cases very good. Furthermore, the anion displacements in AgGaX2 -compounds (X: S, Se, Te) have been determined theoretically by determining the minimum of the total energy of the electrons in an elementary cell.

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4

Yalikun, Alimujiang, Ming-Hsien Lee, and Mamatrishat Mamat. "Theoretical investigation on the promotion of second harmonic generation from chalcopyrite family AIGaS2 to AIIGa2S4." RSC Advances 9, no. 71 (2019): 41861–67. http://dx.doi.org/10.1039/c9ra09109b.

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5

Bairamov, B. H., V. Yu Rud', and Yu V. Rud'. "Properties of Dopants in ZnGeP2, CdGeAs2, AgGaS2 and AgGaSe2." MRS Bulletin 23, no. 7 (July 1998): 41–44. http://dx.doi.org/10.1557/s0883769400029080.

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Ternary-chalcopyrite structure ZnGeP2, CdGeAs2 (II-IV-V2) and AgGaS2, AgGaSe2 (I-III-VI2) compounds are currently of technological interest. They show the most promise for practical nonlinear optical applications in the areas of high-efficiency optical parametric oscillators and frequency up-converters for the infrared (ir) range as well as for widespectral-range optoelectronic devices. (See also the article by Schunemann, Schepler, and Budni in this issue.) However extensive realization of their potential has still not been achieved. One of the principal difficulties in the way to obtaining high-device-quality ZnGeP2, CdGeAs2, AgGaS2, and AgGaSe2 single crystals is undesired optical absorption in their transparency range near the fundamental band edge induced by lattice-related defects. This article summarizes selected aspects of dopant-incorporation techniques of these crystals including dopant choice of dopant material and monitoring of dopant incorporation as done in our laboratory.In general for the ternary chalcopyrite compounds, doping-incorporation processes are more complicated in comparison to those of binary zinc-blende III-V compounds. The most common sources of dominant incorporation of acceptors and donors in as-grown chalcopyrites are believed to appear from (1) nonstoichiometric melts as well as by doping with different elements during the growth process and (2) incomplete removal of disorder on the cation sublattice during subsequent cooling. Furthermore the chalcopyrite structure II-IV-V2 undergoes a disorder-order phase transition upon cooling through approximately 1220 K for ZnGeP2 and 900 K for CdGeAs2. At these transition temperatures, solidification can be complicated also by supercooling phenomena, and the crystals transform from the cubic zinc-blende structure (where Zn atoms randomly fill cation sites) to the ordered chalcopyrite structure (e.g., when Zn and Ge occupy alternating cation sites in ZnGeP2).

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6

Vijayalakshmi, D., and G. Kalpana. "First principle calculations on structural, electronic, and magnetic properties of CdMAs2 (M = Sc, Ti, V) chalcopyrites." Canadian Journal of Physics 95, no. 11 (November 2017): 1031–36. http://dx.doi.org/10.1139/cjp-2016-0364.

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Structural, electronic, and magnetic properties of ternary CdMAs2 (M = Sc, Ti, and V) compounds in the chalcopyrite structure have been studied using full-potential linearized augmented plane wave method based on density functional theory. We present a detailed study of electronic band structure, density of states, and magnetic moment of all three compounds within local spin density approximation and generalized gradient approximation. CdMAs2 compounds are derived from chalcopyrite structured CdGeAs2 with the substitution of transition metal (TM) atoms at Ge site. Negative values of formation energy signify that these materials are stable in chalcopyrite structure. Spin-polarized calculations show that the substitution of TM atoms at the group IV site influences the appearance of ferromagnetic state (FM) in CdScAs2 and CdVAs2 compounds. FM in CdScAs2 and CdVAs2 compounds is mainly due to the strong spin polarization of 3d states of M cations and 4p states of As anion. CdVAs2 also exhibits half metallic ferromagnetism with an integer magnetic moment of 1.00μB per formula unit. However, there is no effective spin-polarization of energy states at the Fermi level in CdTiAs2 compound and shows a non-magnetic behaviour.

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7

Chandra, S., Anita Sinha, and V. Kumar. "Electronic and elastic properties of AIIB2IIIC4VI defect-chalcopyrite semiconductors." International Journal of Modern Physics B 33, no. 28 (November 10, 2019): 1950340. http://dx.doi.org/10.1142/s0217979219503405.

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The electronic and elastic properties of [Formula: see text] defect-chalcopyrite semiconductors have been studied using first-principle density functional theory (DFT) calculations. The lattice constants, energy band gap, elastic stiffness constants, bulk modulus, shear modulus, shear anisotropy factor, Young’s modulus, Debye temperature, Poisson’s ratio and B/G ratio have been computed. The values of elastic constants of 14 defect-chalcopyrites and Debye temperature for 18 compounds have been reported for the first time. The obtained results are in reasonable agreement with the experimental values in few cases where experiments are performed and reported values.

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8

Valeri-Gil, M. L., and C. Rincón. "Thermal conductivity of ternary chalcopyrite compounds." Materials Letters 17, no. 1-2 (July 1993): 59–62. http://dx.doi.org/10.1016/0167-577x(93)90148-q.

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9

Grechenkov, Jurij, Aleksejs Gopejenko, Dmitry Bocharov, Inta Isakoviča, Anatoli I. Popov, Mikhail G. Brik, and Sergei Piskunov. "Ab Initio Modeling of CuGa1−xInxS2, CuGaS2(1−x)Se2x and Ag1−xCuxGaS2 Chalcopyrite Solid Solutions for Photovoltaic Applications." Energies 16, no. 12 (June 20, 2023): 4823. http://dx.doi.org/10.3390/en16124823.

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Chalcopyrites are ternary semiconductor compounds with successful applications in photovoltaics. Certain chalcopyrites are well researched, yet others remain understudied despite showing promise. In this study, we use ab initio methods to study CuGaS2, AgGaS2, and CuGaSe2 chalcopyrites with a focus on their less studied solid solutions. We use density functional theory (DFT) to study the effects that atomic configurations have on the properties of a solid solution and we calculate the optical absorption spectra using a many-body perturbation theory. Our theoretical simulations predict that excess of In and Se in the solid solutions leads to narrowing of the band gap and to the broadening of the absorption spectra. Obtained results show promise for possible photovoltaic applications, as well as developed methodology can be used for further study of other promising chalcopyritic compounds.

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10

Aikawa, Kosei, Mayumi Ito, Atsuhiro Kusano, Ilhwan Park, Tatsuya Oki, Tatsuru Takahashi, Hisatoshi Furuya, and Naoki Hiroyoshi. "Flotation of Seafloor Massive Sulfide Ores: Combination of Surface Cleaning and Deactivation of Lead-Activated Sphalerite to Improve the Separation Efficiency of Chalcopyrite and Sphalerite." Metals 11, no. 2 (February 2, 2021): 253. http://dx.doi.org/10.3390/met11020253.

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The purpose of this study is to propose the flotation procedure of seafloor massive sulfide (SMS) ores to separate chalcopyrite and galena as froth and sphalerite, pyrite, and other gangue minerals as tailings, which is currently facing difficulties due to the presence of water-soluble compounds. The obtained SMS ore sample contains CuFeS2, ZnS, FeS2, SiO2, and BaSO4 in addition to PbS and PbSO4 as Pb minerals. Soluble compounds releasing Pb, Zn2+, Pb2+, and Fe2+/3+ are also contained. When anglesite co-exists, lead activation of sphalerite occurred, and thus sphalerite was recovered together with chalcopyrite as froth. To remove soluble compounds (e.g., anglesite) that have detrimental effects on the separation efficiency of chalcopyrite and sphalerite, surface cleaning pretreatment using ethylene diamine tetra acetic acid (EDTA) was applied before flotation. Although most of anglesite were removed and the recovery of chalcopyrite was improved from 19% to 81% at 20 g/t potassium amyl xanthate (KAX) after EDTA washing, the floatability of sphalerite was not suppressed. When zinc sulfate was used as a depressant for sphalerite after EDTA washing, the separation efficiency of chalcopyrite and sphalerite was improved due to deactivation of lead-activated sphalerite by zinc sulfate. The proposed flotation procedure of SMS ores—a combination of surface cleaning with EDTA to remove anglesite and the depression of lead-activated sphalerite by using zinc sulfate—could achieve the highest separation efficiency of chalcopyrite and sphalerite; that is, at 200 g/t KAX, the recoveries of chalcopyrite and sphalerite were 86% and 17%, respectively.

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11

Nagaoka, Akira, Yoshitaro Nose, Hideto Miyake, Michael A. Scarpulla, and Kenji Yoshino. "Solution growth of chalcopyrite compounds single crystal." Renewable Energy 79 (July 2015): 127–30. http://dx.doi.org/10.1016/j.renene.2014.10.015.

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12

Hammer, Maria S., Nils Neugebohrn, Julia Riediger, Janet Neerken, Jörg Ohland, Ingo Riedel, Oliver Kiowski, and Wiltraud Wischmann. "Defect-related electronic metastabilities in chalcopyrite compounds." Physica B: Condensed Matter 439 (April 2014): 60–63. http://dx.doi.org/10.1016/j.physb.2013.11.026.

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13

Wahab, L. A., M. B. El-Den, A. A. Farrag, S. A. Fayek, and K. H. Marzouk. "Electrical and optical properties of chalcopyrite compounds." Journal of Physics and Chemistry of Solids 70, no. 3-4 (March 2009): 604–8. http://dx.doi.org/10.1016/j.jpcs.2008.12.018.

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14

Sharma, Shekhar, Kug Sun Hong, and Robert F. Speyer. "Glass formation in chalcopyrite structured semiconducting compounds." Journal of Materials Science Letters 8, no. 8 (August 1989): 950–54. http://dx.doi.org/10.1007/bf01729956.

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15

Yoodee, Kajornyod, and John C. Woolley. "Valence band structure of some chalcopyrite compounds." Journal of Physics and Chemistry of Solids 47, no. 9 (January 1986): 863–67. http://dx.doi.org/10.1016/0022-3697(86)90057-0.

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16

Neumann, H. "Interatomic force constants in AIIBIVCV2 chalcopyrite compounds." Crystal Research and Technology 24, no. 6 (June 1989): 619–24. http://dx.doi.org/10.1002/crat.2170240612.

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17

Liljeqvist, Maria, Olena I. Rzhepishevska, and Mark Dopson. "Gene Identification and Substrate Regulation Provide Insights into Sulfur Accumulation during Bioleaching with the Psychrotolerant Acidophile Acidithiobacillus ferrivorans." Applied and Environmental Microbiology 79, no. 3 (November 26, 2012): 951–57. http://dx.doi.org/10.1128/aem.02989-12.

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ABSTRACTThe psychrotolerant acidophileAcidithiobacillus ferrivoranshas been identified from cold environments and has been shown to use ferrous iron and inorganic sulfur compounds as its energy sources. A bioinformatic evaluation presented in this study suggested thatAcidithiobacillus ferrivoransutilized a ferrous iron oxidation pathway similar to that of the related speciesAcidithiobacillus ferrooxidans. However, the inorganic sulfur oxidation pathway was less clear, since theAcidithiobacillus ferrivoransgenome contained genes from bothAcidithiobacillus ferrooxidansandAcidithiobacillus caldusencoding enzymes whose assigned functions are redundant. Transcriptional analysis revealed that thepetA1andpetB1genes (implicated in ferrous iron oxidation) were downregulated upon growth on the inorganic sulfur compound tetrathionate but were on average 10.5-fold upregulated in the presence of ferrous iron. In contrast, expression ofcyoB1(involved in inorganic sulfur compound oxidation) was decreased 6.6-fold upon growth on ferrous iron alone. Competition assays between ferrous iron and tetrathionate withAcidithiobacillus ferrivoransSS3 precultured on chalcopyrite mineral showed a preference for ferrous iron oxidation over tetrathionate oxidation. Also, pure and mixed cultures of psychrotolerant acidophiles were utilized for the bioleaching of metal sulfide minerals in stirred tank reactors at 5 and 25°C in order to investigate the fate of ferrous iron and inorganic sulfur compounds. Solid sulfur accumulated in bioleaching cultures growing on a chalcopyrite concentrate. Sulfur accumulation halted mineral solubilization, but sulfur was oxidized after metal release had ceased. The data indicated that ferrous iron was preferentially oxidized during growth on chalcopyrite, a finding with important implications for biomining in cold environments.

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18

Meenakshi, S. "Pressure induced phase transition in defect chalcopyrite compounds." Journal of Physics: Conference Series 377 (July 30, 2012): 012024. http://dx.doi.org/10.1088/1742-6596/377/1/012024.

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19

Basalaev, Yu M. "New Diamond-Like Compounds with Anti-chalcopyrite Structure." Russian Physics Journal 57, no. 4 (August 2014): 558–60. http://dx.doi.org/10.1007/s11182-014-0275-x.

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20

Sommer, H., A. Weiss, H. Neumann, and R. D. Tomlinson. "Comparative Photoemission Study of the CuInC2VI Chalcopyrite Compounds." Crystal Research and Technology 25, no. 10 (October 1990): 1183–87. http://dx.doi.org/10.1002/crat.2170251013.

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21

Neumann, H. "Bulk Modulus-Volume Relationship in Ternary Chalcopyrite Compounds." physica status solidi (a) 96, no. 2 (August 16, 1986): K121—K125. http://dx.doi.org/10.1002/pssa.2210960245.

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22

Matukhin V. L., Gavrilenko A. N., Schmidt E. V., Orlinskii S. B., Sevastianov I. G., Garkavyi S. O., Navratil J., and Novak P. "Application of radio spectroscopy methods for the study of thermoelectrics with a chalcopyrite structure." Semiconductors 56, no. 1 (2022): 27. http://dx.doi.org/10.21883/sc.2022.01.53012.23.

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Doped chalcopyrite compounds are considered. The results of studying the spectral parameters by the 63,65Cu NMR method in a local field, as well as by the EPR method in the temperature range 15-300 K are presented. The observed broadening of the resonance lines of the NMR spectra and the detection of a paramagnetic signal in the sample at a temperature of 15 K indicate the appearance of anti-structural defects. The rapid change in the shape of the EPR spectrum line, in the temperature range 100-130 K, is associated with the structural-phase transition. Keywords: thermoelectrics, chalcopyrite compounds, antisite defects.

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23

Matukhin V. L., Gavrilenko A. N., Schmidt E. V., Orlinskii S. B., Sevastianov I. G., Garkavyi S. O., Navratil J., and Novak P. "Application of radio spectroscopy methods for the study of thermoelectrics with a chalcopyrite structure." Semiconductors 56, no. 1 (2022): 21. http://dx.doi.org/10.21883/sc.2022.01.53698.23.

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Doped chalcopyrite compounds are considered. The results of studying the spectral parameters by the 63,65Cu NMR method in a local field, as well as by the EPR method in the temperature range 15-300 K are presented. The observed broadening of the resonance lines of the NMR spectra and the detection of a paramagnetic signal in the sample at a temperature of 15 K indicate the appearance of anti-structural defects. The rapid change in the shape of the EPR spectrum line, in the temperature range 100-130 K, is associated with the structural-phase transition. Keywords: thermoelectrics, chalcopyrite compounds, antisite defects.

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24

Asokamani, R., R. Mercy Amirthakumari, and G. Pari. "A Theoretical Study on the Pressure Dependence of the Band Gap in ${\rm A^{I}B^{III}C^{VI}_2}$ Compounds." International Journal of Modern Physics B 11, no. 16 (June 30, 1997): 1959–67. http://dx.doi.org/10.1142/s0217979297001027.

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The self-consistent scalar relativistic band structure for AgGaX 2 (X = S, Se, Te) performed in chalcopyrite structure using the TBLMTO method at various pressures are reported here. Empty spheres were introduced in the calculations as the chalcopyrite structure is loosely packed. From the total energy calculations, the equilibrium lattice constant and the bulk modulus at zero pressure were calculated and these values agree well with the reported experimental values. All these compounds are found to have direct energy gap at ambient pressure with the gap widening with increased pressures which are in agreement with the experimental results. The deformation potential, dE g /dP for the compounds are also reported here. The metallisation volumes are calculated and the possibility of observing superconductivity in these compounds is discussed.

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25

Lathwal, Sanjay, Aditi Gaur, Karina Khan, Sunil Kumar Goyal, Amit Soni, and Jagrati Sahariya. "DFT Investigations of BeSnN₂ Chalcopyrite Compound for Optoelectronic Applications." IOP Conference Series: Materials Science and Engineering 1225, no. 1 (February 1, 2022): 012020. http://dx.doi.org/10.1088/1757-899x/1225/1/012020.

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Abstract The ternary chalcopyrite compounds are a very renowned category to perform the theoretical investigation in order to find out a proper and apt compound for optoelectronic application. Solar cell is a very interesting field to compensate the energy supplying needs in place of other electricity generating sources. Several semiconductor compounds have been investigated and amongst them we have done a theoretical investigation of pure BeSnN2 using DFT based computational tool i.e. Wien2k. The exchange correlation used for our study is Perdew Burke Ernzerhoff: Generalized Gradient Approximation (PBE-GGA). We have done electronic and optical investigation of the compound using the basic lattice parameters and other essential input parameters. The investigation has offered a bandgap of 1.005 eV which is suitable to quote for the optoelectronic applications. Optical properties like absorption, dielectric tensor (both real and imaginary), refraction and reflection have been investigated.

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26

Ursaki, V. V., I. I. Burlakov, I. M. Tiginyanu, Y. S. Raptis, E. Anastassakis, and A. Anedda. "Phase transitions in defect chalcopyrite compounds under hydrostatic pressure." Physical Review B 59, no. 1 (January 1, 1999): 257–68. http://dx.doi.org/10.1103/physrevb.59.257.

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27

Zeier, Wolfgang G., Hong Zhu, Zachary M. Gibbs, Gerbrand Ceder, Wolfgang Tremel, and G. Jeffrey Snyder. "Band convergence in the non-cubic chalcopyrite compounds Cu2MGeSe4." J. Mater. Chem. C 2, no. 47 (October 27, 2014): 10189–94. http://dx.doi.org/10.1039/c4tc02218a.

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28

Park, H. L. "Order-disorder behaviour in chalcopyrite compounds (AIBIIIC 2 VI )." Journal of Materials Science Letters 4, no. 5 (May 1985): 545–46. http://dx.doi.org/10.1007/bf00720028.

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29

Neumann, H. "Trends in the microhardness of the CuBIIIC2VI chalcopyrite compounds." Crystal Research and Technology 24, no. 8 (August 1989): 815–21. http://dx.doi.org/10.1002/crat.2170240817.

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30

Matukhin, V. L., A. N. Gavrilenko, E. V. Schmidt, I. G. Sevastyanov, F. R. Sirazutdinov, J. Navratil, and P. Novak. "A 63,65Cu NMR Study of Cu1–XPdxFeS2 Chalcopyrite Compounds." Journal of Applied Spectroscopy 87, no. 5 (November 2020): 825–29. http://dx.doi.org/10.1007/s10812-020-01077-0.

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31

Márquez, R., and C. Rincón. "On the Dielectric Constants of AIBIIIC2VI Chalcopyrite Semiconductor Compounds." physica status solidi (b) 191, no. 1 (September 1, 1995): 115–19. http://dx.doi.org/10.1002/pssb.2221910112.

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32

Möller, W., G. Kühn, and H. Neumann. "Heat capacity and lattice anharmonicity in CdBIVC2V chalcopyrite compounds." Crystal Research and Technology 22, no. 4 (April 1987): 533–38. http://dx.doi.org/10.1002/crat.2170220416.

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33

Schorr, Susan. "The role of point defects in multinary chalcogenide compound semiconductors." Acta Crystallographica Section A Foundations and Advances 70, a1 (August 5, 2014): C230. http://dx.doi.org/10.1107/s2053273314097691.

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The electronic properties of multinary chalcogenide compound semiconductors, like chalcopyrite type ternary Cu(In,Ga)Se2 and quaternary kesterite type Cu2ZnSnSe4, depend strongly on their intrinsic point defects. For instance it is generally believed that in CuInSe2 the copper vacancies (VCu) cause p-type conductivity, whereas copper on interstitial positions (Cui) or InCu anti-sites act as donors and promote a n-type character. These defects are resulting from deviations from the stoichiometric composition. In order to keep the charge balance in the non-stoichiometric compounds, only a number of cation substitution reactions are possible: for example the transition to Cu-poor CuInSe2 goes via the defect pair 2VCu+InCu, whereas the transition to Cu-poor and Zn-rich Cu2ZnSnSe4 goes via the substitution 2Cu+->ZnCu + VCu. The presentation will give a comparison of the role of cationic point defects in chalcopyrite and kesterite type compound semiconductors concerning the following features: (i) Phase stability: the chalcopyrite type structure is very flexible to hold defects and can adapt itself to substitutions. Beyond a given copper vacancy rate, a vacancy compound (for instance CuIn3Se5) is formed, thus avoiding the occurrence of binary secondary phases (like copper selenides). For kesterite type Cu2ZnSnSe4 the situation is different: due to the lower flexibility of the kesterite type structure and the absence of vacancy compounds, secondary phases, like ZnSe, occur when the compound becomes Cu-poor. (ii) Atomic disorder: The cationic point defects cause an atomic disorder on the short range level which also influences the electronic properties (for instance the bandgap energy). For instance in Cu(In,Ga)Se2 defects such as antisites or interstitials lead to variations in the local atomic arrangements and thus broaden the bond distance distribution due to static disorder. The discussion will be underlined by the experimental results of neutron diffraction [1], anomalous scattering of synchrotron X-rays [2] as well as X-ray absorption spectroscopy [3].

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34

Kumari, J., C. Singh, R. Agrawal, B. L. Choudhary, and A. S. Verma. "Investigations of physical properties of lithium-based chalcopyrite semiconductors: non-toxic materials for photovoltaic applications." Journal of Optoelectronic and Biomedical Materials 15, no. 1 (January 2023): 11–21. http://dx.doi.org/10.15251/jobm.2023.151.11.

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The ab-initio calculations have been executed for structural, electronic and optical properties of LiAlTe2, LiGaTe2 and LiInTe2 chalcopyrite structured solids and these calculations are grounded on the principle of density functional theory employed into the full potential augmented plane wave method. The computed lattice constants oscillating from a = 6.257 Å to 6.450 Å and c = 12.044 Å to 12.256 Å for LiXTe2 (X=Al, Ga and In) and also these values consistent with experimentally existed lattice constants. From the study of electronic band-gap, it confirms that these compounds are good semiconductors with direct band-gaps from 2.22 eV, 1.48 eV and 1.61 eV for LiXTe2 (X=Al, Ga and In). The result of optical properties confirms that these chalcopyrite semiconductors can be the fortunate compounds for the photovoltaic applications.

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35

Sharma, Shikha, Karina Khan, Mamta Soni, Ushma Ahuja, Amit Soni, and Jagrati Sahariya. "Investigation of electronic and optical properties of alkali atom doped CuInSe₂ using density functional theory." Physica Scripta 98, no. 8 (July 17, 2023): 085927. http://dx.doi.org/10.1088/1402-4896/ace489.

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Abstract In this study, the effect of alkali metal (Rb, Cs) doping on the electronic structure of CuInSe2 chalcopyrite have been investigated. The electronic structure of pure and doped chalcopyrites has been interpreted in terms of energy bands and density of states. The doping of Rb and Cs increases the band gap of CuInSe2 from 0.81 eV and attains its maximum value of 1.16 eV with 25% doping of Rb at Cu site. The forbidden gap of doped compounds is found to be suitable for optoelectronic and photovoltaic applications. Therefore, the investigations of various optical properties such as, dielectric tensors, absorption, reflection and refraction spectra, for Cu1−xAxInSe2 (A = Rb, Cs; x = 0, 0.125 and 0.25) compounds are performed to understand the optical performance of all these compounds. The imaginary part of dielectric tensor of pure and doped CuInSe2 are explained with the help of the various inter-band transitions. The refractive index for CuInSe2 is found to be 2.60 which reduces to 2.40 and 2.53 for Cu0.75Rb0.25InSe2 and Cu0.75Cs0.25InSe2 compounds, respectively. All investigations for Cu1−xAxInSe2 (A = Rb, Cs; x = 0, 0.125 and 0.25) compounds have been carried out using density functional theory. Present study shows that doping of Rb and Cs enhances the optoelectronic response of CuInSe2 for its utilization in photovoltaic and optoelectronic applications.

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36

Tyuterev, V. G. "Electron short-wave phonon scattering in crystals with chalcopyrite lattice." Canadian Journal of Physics 98, no. 8 (August 2020): 818–23. http://dx.doi.org/10.1139/cjp-2019-0523.

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Electron short-wavelength phonon scattering is an effective channel for energy relaxation in crystals with a pseudo-direct optical gap. The equilibrium parameters of crystal structures and spectra of electrons and phonons in the ternary chalcopyrite compounds ZnSiP2 and ZnGeP2 are calculated self-consistently in good agreement with available experimental and theoretical calculations. The ab initio probabilities of phonon-assisted intervalley scattering of electrons in the conduction bands of the pseudo-direct-gap compounds ZnSiP2 and ZnGeP2 between the central Γ minima and the lowest lateral minima (valleys) at the T and N points have been calculated using the density functional perturbation theory. Electron–phonon scattering rates associated with intervalley phonons are calculated. Coupling constants for intervalley phonons in the chalcopyrite phosphides are close to their values in Si, Ge, and in the binary analog GaP.

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37

Rinco´n, Carlos. "Order-disorder transition in ternary chalcopyrite compounds and pseudobinary alloys." Physical Review B 45, no. 22 (June 1, 1992): 12716–19. http://dx.doi.org/10.1103/physrevb.45.12716.

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38

Reshak, Ali Hussain, and S. Auluck. "Electronic properties of chalcopyrite CuAlX2(X=S,Se,Te) compounds." Solid State Communications 145, no. 11-12 (March 2008): 571–76. http://dx.doi.org/10.1016/j.ssc.2007.12.034.

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39

Rincón, C., and M. L. Valeri-Gil. "Microhardness, Debye temperature and bond ionicity of ternary chalcopyrite compounds." Materials Letters 28, no. 4-6 (October 1996): 297–300. http://dx.doi.org/10.1016/0167-577x(96)00073-0.

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40

Hara, K., T. Shinozawa, J. Yoshino, and H. Kukimoto. "MOVPE growth and characterization of I-III-VI2 Chalcopyrite compounds." Journal of Crystal Growth 93, no. 1-4 (1988): 771–75. http://dx.doi.org/10.1016/0022-0248(88)90618-5.

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41

Pelosi, C., O. De Melo, and O. Ori. "On the role of order-disorder phenomena in chalcopyrite compounds." Materials Letters 8, no. 1-2 (April 1989): 17–20. http://dx.doi.org/10.1016/0167-577x(89)90088-8.

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42

Yamada, Akimasa, Paul Fons, Shigeru Niki, Yunosuke Makita, and Hiroyuki Oyanagi. "Translational Phase Domains in the Cation Sublattice of Chalcopyrite Compounds." Japanese Journal of Applied Physics 35, Part 2, No. 7A (July 1, 1996): L843—L845. http://dx.doi.org/10.1143/jjap.35.l843.

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43

Zhang, Jiawei, Ruiheng Liu, Nian Cheng, Yubo Zhang, Jihui Yang, Ctirad Uher, Xun Shi, Lidong Chen, and Wenqing Zhang. "High-Performance Pseudocubic Thermoelectric Materials from Non-cubic Chalcopyrite Compounds." Advanced Materials 26, no. 23 (April 1, 2014): 3848–53. http://dx.doi.org/10.1002/adma.201400058.

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44

Hergert, Frank, Stefan Jost, Rainer Hock, Michael Purwins, and Jörg Palm. "Predicted reaction paths for the formation of multinary chalcopyrite compounds." physica status solidi (a) 203, no. 11 (September 2006): 2615–23. http://dx.doi.org/10.1002/pssa.200669561.

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45

Ohrendorf, F. W., and H. Haeuseler. "Lattice Dynamics of Chalcopyrite Type Compounds. Part I. Vibrational Frequencies." Crystal Research and Technology 34, no. 3 (March 1999): 339–49. http://dx.doi.org/10.1002/(sici)1521-4079(199903)34:3<339::aid-crat339>3.0.co;2-e.

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46

Cichy, Bartłomiej, Dominika Wawrzynczyk, Marek Samoc, and Wiesław Stręk. "Electronic properties and third-order optical nonlinearities in tetragonal chalcopyrite AgInS2, AgInS2/ZnS and cubic spinel AgIn5S8, AgIn5S8/ZnS quantum dots." Journal of Materials Chemistry C 5, no. 1 (2017): 149–58. http://dx.doi.org/10.1039/c6tc03854a.

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Electronic as well as third-order nonlinear optical properties of chalcopyrite AgInS₂ and non-stoichiometric spinel AgIn₅S₈ quantum dots compared with corresponding Zn²⁺ alloyed compounds are presented in this work.

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47

Nie, Zhen Yuan, Hong Chang Liu, Jin Lan Xia, Zi Wei Yin, Li Zhu Liu, Jian Jun Song, Hong Rui Zhu, Yun Yang, Xiang Jun Zhen, and Guan Zhou Qiu. "Differential Surface Properties and Iron Distribution of Acidianus manzaensis YN25 Grown on Four Different Energy Substrates." Advanced Materials Research 1130 (November 2015): 463–67. http://dx.doi.org/10.4028/www.scientific.net/amr.1130.463.

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The surface properties and iron distribution of Acidianus manzaensis YN25 grown on four different energy substrates (chalcopyrite, pyrite, S0, and Fe2+) were comparatively studied. The results showed different growth and absorption features of A. manzaensis grown on different energy substrates. Results also showed that Zeta potentials, adsorption forces and cell surface acid-base properties were significantly influenced by the growth condition. Studies based on FT-IR and UV-vis spectroscopy indicated that the differences in cell surface properties may result from the different amounts of proteins and iron distribution on the cell surface of A. manzaensis grown on different growth conditions. The SR-μ-STXM images showed that the cell surface densities of iron spread on the cells grown on chalcopyrite, pyrite, S0 or Fe2+ were 4.31×10-5 - 23.25×10-5 g/cm2, 4.43×10-5 - 20.24×10-5 g/cm2, 0.10×10-5 - 0.29×10-5 g/cm2, and 6.45×10-5 - 24.06×10-5 g/cm2, respectively, further indicating that the surface of A. manzaensis cells grown on chalcopyrite, pyrite and Fe2+ had an iron-contained compounds, which might be the reason why the surface of A. manzaensis cells grown on chalcopyrite, pyrite and Fe2+ carried weak positive charges at pH 2 while negative for the cells grown on S0.

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48

Wada, Takahiro. "CuInSe2 and related I–III–VI2 chalcopyrite compounds for photovoltaic application." Japanese Journal of Applied Physics 60, no. 8 (July 22, 2021): 080101. http://dx.doi.org/10.35848/1347-4065/ac08ac.

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49

Mudryi, A. V., I. A. Victorov, V. F. Gremenok, A. I. Patuk, I. A. Shakin, and M. V. Yakushev. "Optical spectroscopy of chalcopyrite compounds CuInS2, CuInSe2 and their solid solutions." Thin Solid Films 431-432 (May 2003): 197–99. http://dx.doi.org/10.1016/s0040-6090(03)00210-4.

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50

Hergert, F., S. Jost, R. Hock, M. Purwins, and J. Palm. "Formation reactions of chalcopyrite compounds and the role of sodium doping." Thin Solid Films 515, no. 15 (May 2007): 5843–47. http://dx.doi.org/10.1016/j.tsf.2006.12.037.

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