Structural, electronic and optical properties of CdxZn1-xS alloys from first-principles calculations

被引：6

作者：

Xu, Meiling ^{[1
]}

Li, Yongfeng ^{[1
]}

Yao, Bin ^{[2
,3
]}

Ding, Zhanhui ^{[2
,3
]}

Yang, Gang ^{[1
]}

机构：

[1] Jilin Univ, Coll Phys, Minist Educ, Key Lab Phys & Technol Adv Batteries, Changchun 130012, Peoples R China

[2] Jilin Univ, State Key Lab Superhard Mat, Changchun 130023, Peoples R China

[3] Jilin Univ, Coll Phys, Changchun 130023, Peoples R China

来源：

PHYSICS LETTERS A | 2014年 / 378卷 / 45期

基金：

中国国家自然科学基金;

关键词：

CdS; ZnS; CdxZn1-xS; First-principles calculations; Electronic structure; ATOMIC LAYER DEPOSITION; LIGHT-EMITTING-DIODES; THIN-FILMS; ELECTRICAL-PROPERTIES; PSEUDOPOTENTIALS;

D O I：

10.1016/j.physleta.2014.09.036

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Structural, electronic and optical properties as well as structural phase transitions of ternary alloy CdxZn1-xS have been investigated using the first-principles calculations based on the density functional theory. We found that the crystal structure of CdxZn1-xS alloys transforms from wurtzite to zinc blende as Cd content of x = 0.83. Effect of Cd content on electronic structures of CdxZn1-xS alloys has been studied. The bandgaps of CdxZn1-xS alloys with wurtzite and zinc blende structures decrease with the increase of Cd content. Furthermore, dielectric constant and absorption coefficient also have been discussed in detail. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：3382 / 3388

页数：7

共 47 条

[1] Structural and optical properties of ZnxCd1-xSe thin films [J].