First-principle calculations of the electronic, elastic and thermoelectric properties of Ag doped CuGaTe2

被引：0

作者：

Xue, Li ^{[1
,2
]}

Xu, Bin ^{[3
]}

Zhao, Degang ^{[2
]}

Yi, Lin ^{[2
]}

机构：

[1] School of Electronic and Information Engineering, Hubei University of Science and Technology, Xianning 437100, China

[2] Department of Physics, Huazhong University of Science and Technology, Wuhan 430074, China

[3] Department of Mathematics and Information Sciences, North China Institute of Water Conservancy and Hydroelectric Power, Zhengzhou 450011, China

来源：

Intermetallics | 2014年 / 55卷

基金：

中国国家自然科学基金;

关键词：

Gallium - Gallium compounds - Semiconductor doping - Phase stability - Thermoelectric equipment - Thermoelectricity - Carrier concentration - Copper compounds - Electronic structure;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

To improve the performance of a thermoelectric material CuGaTe2, element Ag is doped to replace element Ga and we investigate the electronic structure, phase stability, elastic and thermoelectric properties of CuGa 1-xAgxTe2 (x = 0, 0.25 and 0.5) via first-principles method. The phase stability of CuGa1-xAg xTe2 is discussed by analyzing the formation energy, cohesive energy and elastic constants. The calculated sound velocities decrease with the increase of Ag content, which is favorable for reducing the lattice thermal conductivity. The analysis of band structures shows that the replacement of Ga by Ag makes CuGaTe2 undergo a direct-indirect semiconductor transition. The Ag doping induces steep density of states in valence band edge, which is beneficial for increasing the carrier concentration and improving thermoelectric performance of CuGaTe2. © 2014 Elsevier Ltd. All rights reserved.

引用

页码：204 / 209

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