Structural, electronic and optical calculations of CaxZn1-xO alloys: A first principles study

被引：22
作者：
Nazir, S. [2 ]
Ikram, N. [2 ]
Amin, B. [2 ]
Tanveer, M. [2 ]
Shaukat, A. [1 ]
Saeed, Y. [1 ]
机构：
[1] GC Univ, Dept Phys, Faisalabad 38000, Pakistan
[2] Univ Punjab, Ctr Solid State Phys, Lahore 54590, Pakistan
来源：
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2009年 / 70卷 / 05期
关键词：
Alloys; Semiconductors; Ab initio calculations; Electronic structure; Optical properties; ZNO THIN-FILMS; BAND-GAP; CAO; PHASE; CHALCOPYRITES; PRESSURES; MGXZN1-XO; DEVICES; MGO;
D O I：
10.1016/j.jpcs.2009.04.009
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
First principles density functional calculations, using full potential linearized augmented plane wave (FP-LAPW) method, have been performed in order to investigate the structural, electronic and optical properties of CaxZn1-xO alloy in B1 (NaCl) phase. Dependence of structural parameters as well as the band gap values on the composition x have been analyzed in the range 0 <= x <= 1. Calculated electronic structure and the density of states of these alloys are discussed in terms of the contribution of Zn d, O p and Ca p and d states. Furthermore, optical properties such as complex dielectric constants epsilon(omega), refractive index (n) over tilde(omega) including extinction coefficient k(omega), normal-incidence reflectivity R(omega), absorption coefficient alpha(omega) and optical conductivity sigma(omega) are calculated and discussed in the incident photon energy range 0-45 eV. (C) 2009 Elsevier Ltd. All rights reserved.
引用
收藏
页码：874 / 880
页数：7
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