Computational investigations on band structure and optical properties of the BeSexTe1-x alloys through the FP-LAPW approach

被引：6
|
作者：
Hadji, K. [1 ]
Abdiche, A. [2 ]
Soyalp, F. [3 ]
Bin Omran, S. [4 ]
Khenata, R. [2 ]
机构：
[1] Ibn Khaldoun Univ Tiaret, Sci & Technol Dept, Postbox 78 Zaaroura, Tiaret 14000, Algeria
[2] Univ Mascara, Dept Technol, Lab Phys Quant & Modelisat Math LPQ3M, Mascara 29000, Algeria
[3] Yuzuncu Yil Univ, Fac Educ, Dept Phys, TR-65080 Van, Turkey
[4] King Saud Univ, Coll Sci, Dept Phys & Astron, POB 2455, Riyadh 11451, Saudi Arabia
来源：
OPTIK | 2017年 / 130卷
关键词：
(II -VI) semiconductors; Wide gap; BeSexTe1-x; Optical properties; BERYLLIUM CHALCOGENIDES BES; ELECTRONIC-STRUCTURE; AB-INITIO; PHASE-TRANSFORMATION; ELASTIC-CONSTANTS; BETE; 1ST-PRINCIPLES; ZINCBLENDE; STABILITY; STATE;
D O I：
10.1016/j.ijleo.2016.11.105
中图分类号：
O43 [光学];
学科分类号：
070207 ; 0803 ;
摘要：
In this paper, we have theoretically explored the structural, electronic and optical properties of the zinc blende structure of ternary alloys using the full-potential linearized augmented plane wave (FP-LAPW) method within the density-functional theory (OFF) as implemented in the Wien2 K code. The electronic properties were computed using the following two approximations: the generalized gradient approximation (GGA) and the Tran-Blaha-modified Becke-Johnson potential (TB-mBJ). The obtained results clearly show that ternary alloys exhibit large and direct band gaps while binary compounds are indirect band gap semiconductors. (C) 2016 Elsevier GmbH. All rights reserved.
引用
收藏
页码：1080 / 1091
页数：12
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