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

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).

Keywords: electronic structure bulk modulus pressure coefficient

Received: 06 April 2010
Revised: 29 April 2010
Accepted manuscript online:

PACS:	61.66.Fn	(Inorganic compounds)
	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)

Fund: 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.

Cite this article:

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 2010 Chin. Phys. B 19 107104

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

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