Theoretical prediction of structural, electronic and optical properties of quaternary alloy Zn1-xBexSySe1-y

doi:10.1088/1674-1056/21/3/036102

中国物理B ›› 2012, Vol. 21 ›› Issue (3): 36102-036102.doi: 10.1088/1674-1056/21/3/036102

Hacini K¹,Meradji H¹,Ghemid S¹,El Haj Hassan F²

收稿日期:2011-05-24 修回日期:2011-10-07 出版日期:2012-02-15 发布日期:2012-02-15
通讯作者: Meradji H,hmeradji@yahoo.fr E-mail:hmeradji@yahoo.fr

Theoretical prediction of structural, electronic and optical properties of quaternary alloy Zn_1-xBe_xS_ySe_1-y

Hacini K^a), Meradji H^a)†, Ghemid S^a), and El Haj Hassan F^b)

a. Laboratoire LPR, Département de Physique, Faculté des Sciences, Université de Annaba, Algeria;
b. Laboratoire de physique des Matériaux, Faculté des Sciences, Université Libanaise, Elhadath, Beirut, Lebanon

Received:2011-05-24 Revised:2011-10-07 Online:2012-02-15 Published:2012-02-15
Contact: Meradji H,hmeradji@yahoo.fr E-mail:hmeradji@yahoo.fr

摘要/Abstract

Abstract: Within density functional theory based on the full potential-linearized augmented plane wave method, we carry out the first-principles calculation of the structural, electronic, and optical properties of the zinc blende quaternary alloy Zn_1-xBe_xS_ySe_1-y. The Perdew-Burke-Ernzerhof generalized gradient approximation based on the optimization of total energy and the Engel-Vosko generalized gradient approximation based on the optimization of the corresponding potential are used. Our investigation on the effect of the composition on lattice constants, bulk modulus, band gap, optical dielectric constant, and refractive index shows a non-linear dependence. The energy gap E_g(x, y) has been determined over the entire compositions x and y. In addition, the energy band gap of the technologically important quaternary alloy Zn_1-xBe_xS_ySe_1-y in conditions of being lattice matched to ZnS substrate has been investigated. It is noteworthy that the present work is the first theoretical study of the quaternary alloy of interest.

Key words: density functional theory, full potential-linearized augmented plane wave method, quaternary alloy, lattice-matched substrate

中图分类号: (Alloys )

61.66.Dk

71.15.Ap (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)) 71.15.Nc (Total energy and cohesive energy calculations) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)

Hacini K, Meradji H, Ghemid S, El Haj Hassan F. [J]. 中国物理B, 2012, 21(3): 36102-036102.

Hacini K, Meradji H, Ghemid S, and El Haj Hassan F . Theoretical prediction of structural, electronic and optical properties of quaternary alloy Zn_1-xBe_xS_ySe_1-y[J]. Chin. Phys. B, 2012, 21(3): 36102-036102.

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Theoretical prediction of structural, electronic and optical properties of quaternary alloy Zn_1-xBe_xS_ySe_1-y

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