The electronic structure, elastic and optical properties of Cu2ZnGe(SexS1- x)4 alloys: density functional calculations

被引：6

作者：

Shen, Kesheng ^{[1
]}

Jia, Guangrui ^{[1
]}

Zhang, Xianzhou ^{[1
]}

Jiao, Zhaoyong ^{[1
]}

机构：

[1] Henan Normal Univ, Coll Phys & Mat Sci, Engn Lab Optoelect Technol & Adv Mfg Henan Prov, Xinxiang, Peoples R China

来源：

MOLECULAR PHYSICS | 2016年 / 114卷 / 20期

关键词：

First-principles; Cu2ZnGe(SexS1-x)(4) alloys; elastic properties; optical properties; CU2ZNSNS4; THIN-FILMS; CRYSTAL-STRUCTURE; CU2ZNGEX4; X; SUSCEPTIBILITIES; HYPERPOLARIZABILITY; EFFICIENCY; SE;

D O I：

10.1080/00268976.2016.1211326

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The electronic structure, elastic and optical properties of Cu2ZnGe(SexS1 - x)(4) alloys are systematically analysed using first-principles calculations. The lattice parameters agree well with the theoretical and experimental values which are searched as complete as possible indicating our calculations are reliable. The elastic properties are investigated first and are compared with the similar compounds CZTS and CZTSe duet the unavailable experimental data currently. The variation of the optical properties caused by the increase of Se/S ratio is discussed. The static optical constants are calculated and the corrected values are also predicted according to the available experimental data.

引用

页码：2948 / 2957

页数：10

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