Trends in the band-gap pressure coefficients and bulk moduli in different structures of ZnGa2S4, ZnGa2Se4 and ZnGa2Te4

doi:10.1088/1674-1056/19/10/107104

中国物理B ›› 2010, Vol. 19 ›› Issue (10): 107104-107104.doi: 10.1088/1674-1056/19/10/107104

Trends in the band-gap pressure coefficients and bulk moduli in different structures of ZnGa₂S₄, ZnGa₂Se₄ and ZnGa₂Te₄

姜晓庶, 闫映策, 原世民, 米庶, 牛振国, 梁九卿

Department of Physics, Shanxi University, Taiyuan 030006, China

收稿日期:2010-04-06 修回日期:2010-04-29 出版日期:2010-10-15 发布日期:2010-10-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 10604040), Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Mininstry, the Youth Scientific Research Foundation of Shanxi Province (Grant No. 2007021002) and the Oversea Science Foundation of Shanxi Province.

Trends in the band-gap pressure coefficients and bulk moduli in different structures of ZnGa₂S₄, ZnGa₂Se₄ and ZnGa₂Te₄

Jiang Xiao-Shu(姜晓庶)^†, Yan Ying-Ce(闫映策), Yuan Shi-Min(原世民), Mi Shu(米庶), Niu Zhen-Guo(牛振国), and Liang Jiu-Qing(梁九卿)

Department of Physics, Shanxi University, Taiyuan 030006, China

Received:2010-04-06 Revised:2010-04-29 Online:2010-10-15 Published:2010-10-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 10604040), Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Mininstry, the Youth Scientific Research Foundation of Shanxi Province (Grant No. 2007021002) and the Oversea Science Foundation of Shanxi Province.

摘要/Abstract

摘要： We have performed a first-principles investigation for the family of compounds ZnGa₂₄ (X= S, Se, Te). The properties of two possible structures, defect chalcopyrite and defect famatinite are both calculated. We reveal that ZnGa₂S₄ and ZnGa₂Se₄ have direct band gaps, while ZnGa₂Te₄ has an indirect band gap. The local density approximation band gaps are found to be very different in two structures, while the lattice parameters and bulk moduli are similar. We extend Cohen's empirical formula for zinc-blende compounds to this family of compounds. The pressure coefficients are calculated and metallization pressures are discussed. We find that a_gⁱ remains fairly constant when the group-VI element X is varied in ZnGa₂X₄(II--III₂--VI₄).

Abstract: We have performed a first-principles investigation for the family of compounds ZnGa₂X₄ (X= S, Se, Te). The properties of two possible structures, defect chalcopyrite and defect famatinite are both calculated. We reveal that ZnGa₂S₄ and ZnGa₂Se₄ have direct band gaps, while ZnGa₂Te₄ has an indirect band gap. The local density approximation band gaps are found to be very different in two structures, while the lattice parameters and bulk moduli are similar. We extend Cohen's empirical formula for zinc-blende compounds to this family of compounds. The pressure coefficients are calculated and metallization pressures are discussed. We find that a_gⁱ remains fairly constant when the group-VI element X is varied in ZnGa₂X₄(II–III₂–VI₄).

Key words: electronic structure, bulk modulus, pressure coefficient

中图分类号: (Inorganic compounds)

61.66.Fn

62.20.D- (Elasticity) 62.50.-p (High-pressure effects in solids and liquids) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.20.Nr (Semiconductor compounds) 81.40.Jj (Elasticity and anelasticity, stress-strain relations)

姜晓庶, 闫映策, 原世民, 米庶, 牛振国, 梁九卿. Trends in the band-gap pressure coefficients and bulk moduli in different structures of ZnGa₂S₄, ZnGa₂Se₄ and ZnGa₂Te₄[J]. 中国物理B, 2010, 19(10): 107104-107104.

Jiang Xiao-Shu(姜晓庶), Yan Ying-Ce(闫映策), Yuan Shi-Min(原世民), Mi Shu(米庶), Niu Zhen-Guo(牛振国), and Liang Jiu-Qing(梁九卿). Trends in the band-gap pressure coefficients and bulk moduli in different structures of ZnGa₂S₄, ZnGa₂Se₄ and ZnGa₂Te₄[J]. Chin. Phys. B, 2010, 19(10): 107104-107104.

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Trends in the band-gap pressure coefficients and bulk moduli in different structures of ZnGa₂S₄, ZnGa₂Se₄ and ZnGa₂Te₄

Trends in the band-gap pressure coefficients and bulk moduli in different structures of ZnGa₂S₄, ZnGa₂Se₄ and ZnGa₂Te₄

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