First-Principles Study of Structural, Optical, and Thermodynamic Properties of ZnIN2X^sub 4^ (X = Se, Te) Compounds with DC or DF Structure
Structural and optoelectronic properties of ZnIN2Se4 and ZnIN2Te4 compounds in defect chalcopyrite (DC) and defect famatinite (DF) structures have been calculated by the full-potential linearized augmented plane-wave (FP-LAPW) method within density functional theory (DFT) as implemented in the WIEN2...
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| Veröffentlicht in: | Journal of electronic materials 2017-01, Vol.46 (1), p.401 |
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| creator | Reguieg, S Baghdad, R Abdiche, A Bezzerrouk, M A Benyoucef, B Khenata, R Bin-omran, S |
| description | Structural and optoelectronic properties of ZnIN2Se4 and ZnIN2Te4 compounds in defect chalcopyrite (DC) and defect famatinite (DF) structures have been calculated by the full-potential linearized augmented plane-wave (FP-LAPW) method within density functional theory (DFT) as implemented in the WIEN2K package. For the exchange correlation effects, we adopted the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) for structural calculations and the Tran-Blaha-modified Becke-Johnson (TB-mBJ) functional for electronic properties. The lattice parameters (a, c) and internal parameters (x, y, z) are in good agreement with available results. The band structures prove that these kinds of material have a direct bandgap ([Gamma]-[Gamma]) in both structures. Optical properties such as the dielectric function [straight epsilon](ω) and refractive index n(ω) were calculated in the energy range from 0 eV to 14 eV. Thermodynamic properties were also analyzed using the quasiharmonic Debye model. |
| doi_str_mv | 10.1007/s11664-016-4831-8 |
| format | Article |
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For the exchange correlation effects, we adopted the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) for structural calculations and the Tran-Blaha-modified Becke-Johnson (TB-mBJ) functional for electronic properties. The lattice parameters (a, c) and internal parameters (x, y, z) are in good agreement with available results. The band structures prove that these kinds of material have a direct bandgap ([Gamma]-[Gamma]) in both structures. Optical properties such as the dielectric function [straight epsilon](ω) and refractive index n(ω) were calculated in the energy range from 0 eV to 14 eV. Thermodynamic properties were also analyzed using the quasiharmonic Debye model.</description><identifier>ISSN: 0361-5235</identifier><identifier>EISSN: 1543-186X</identifier><identifier>DOI: 10.1007/s11664-016-4831-8</identifier><identifier>CODEN: JECMA5</identifier><language>eng</language><publisher>Warrendale: Springer Nature B.V</publisher><subject>Chemical compounds ; Materials science ; Microstructure ; Optoelectronics ; Thermodynamics</subject><ispartof>Journal of electronic materials, 2017-01, Vol.46 (1), p.401</ispartof><rights>Journal of Electronic Materials is a copyright of Springer, 2017.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>315,781,785,27929,27930</link.rule.ids></links><search><creatorcontrib>Reguieg, S</creatorcontrib><creatorcontrib>Baghdad, R</creatorcontrib><creatorcontrib>Abdiche, A</creatorcontrib><creatorcontrib>Bezzerrouk, M A</creatorcontrib><creatorcontrib>Benyoucef, B</creatorcontrib><creatorcontrib>Khenata, R</creatorcontrib><creatorcontrib>Bin-omran, S</creatorcontrib><title>First-Principles Study of Structural, Optical, and Thermodynamic Properties of ZnIN2X^sub 4^ (X = Se, Te) Compounds with DC or DF Structure</title><title>Journal of electronic materials</title><description>Structural and optoelectronic properties of ZnIN2Se4 and ZnIN2Te4 compounds in defect chalcopyrite (DC) and defect famatinite (DF) structures have been calculated by the full-potential linearized augmented plane-wave (FP-LAPW) method within density functional theory (DFT) as implemented in the WIEN2K package. For the exchange correlation effects, we adopted the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) for structural calculations and the Tran-Blaha-modified Becke-Johnson (TB-mBJ) functional for electronic properties. The lattice parameters (a, c) and internal parameters (x, y, z) are in good agreement with available results. The band structures prove that these kinds of material have a direct bandgap ([Gamma]-[Gamma]) in both structures. Optical properties such as the dielectric function [straight epsilon](ω) and refractive index n(ω) were calculated in the energy range from 0 eV to 14 eV. 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| subjects | Chemical compounds Materials science Microstructure Optoelectronics Thermodynamics |
| title | First-Principles Study of Structural, Optical, and Thermodynamic Properties of ZnIN2X^sub 4^ (X = Se, Te) Compounds with DC or DF Structure |
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