First-Principles Study of Structural, Optical, and Thermodynamic Properties of ZnIn₂X₄ (X = Se, Te) Compounds with DC or DF Structure

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• 作者：S. Reguieg ; R. Baghdad ; A. Abdiche ; M. A. Bezzerrouk…
• 关键词：AB2C4 defect chalcopyrite ; DFT ; GGA + TB ; mBJ ; structural properties ; optoelectronic properties ; thermodynamic properties
• 刊名：Journal of Electronic Materials
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：46
• 期：1
• 页码：401-412
• 全文大小：
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Optical and Electronic Materials; Characterization and Evaluation of Materials; Electronics and Microelectronics, Instrumentation; Solid State Physics;
• 出版者：Springer US
• ISSN：1543-186X
• 卷排序：46

文摘

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 (Γ–Γ) in both structures. Optical properties such as the dielectric function ε(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.