Optical properties of Al-doped CuInSe2 from the first principle calculation

被引：15

作者：

Tang, Fu-Ling ^{[1
,2
]}

Zhu, Zheng-Xin ^{[1
,2
]}

Xue, Hong-Tao ^{[1
]}

Lu, Wen-Jiang ^{[1
]}

Feng, Yu-Dong ^{[2
]}

Wang, Zhi-Min ^{[2
]}

Wang, Yi ^{[2
]}

机构：

[1] Lanzhou Univ Technol, State Key Lab Gansu Adv Nonferrous Met Mat, Dept Mat Sci & Engn, Lanzhou 730050, Peoples R China

[2] Lanzhou Inst Phys, Sci & Technol Surface Engn Lab, Lanzhou 730000, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2012年 / 407卷 / 24期

基金：

中国国家自然科学基金;

关键词：

First principle; Optical properties; CuInSe2; Dielectric function; Solar cell materials; CUIN1-XALXSE2; THIN-FILMS; AB-INITIO; CUGASE2; GROWTH;

D O I：

10.1016/j.physb.2012.09.015

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Two kinds of exchange-correlation functional GGA-PBE and HSE06 were used in the first principle method to calculate the complex dielectric function of CuInSe2 and CuAlSe2. Compared with experimental data, GGA-PBE functional cannot properly predict dielectric function, while calculated results by HSE06 quantitatively agree with experimental data. With HSE06 functional, optical properties of CuIn1-xAlxSe2 (x=0, 0.25, 0.5, 0.75 and 1) were calculated. As x increases from 0 to 1, within the solar spectrum, the real and the imaginary parts of the dielectric functions reduce, the static dielectric constant decreases from 7 to 5, the absorption coefficient and refractive indices decrease, while the optical band gap increases from 1.07 to 2.61 eV. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：4814 / 4818

页数：5

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