CuAlTe2: A promising bulk thermoelectric material

被引：12

作者：

Gudelli, Vijay Kumar ^{[1
]}

Kanchana, V. ^{[1
]}

Vaitheeswaran, G. ^{[2
]}

机构：

[1] Indian Inst Technol Hyderabad, Dept Phys, Yeddumailaram 502205, Telangana, India

[2] Univ Hyderabad, Adv Ctr Res High Energy Mat ACRHEM, Hyderabad 500046, Telangana, India

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2015年 / 648卷

关键词：

Chalcopyrite materials; Density functional theory; Electronic structure; Thermoelectric properties; CHALCOPYRITE; 1ST-PRINCIPLES; SE;

D O I：

10.1016/j.jallcom.2015.07.042

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：

Transport properties of Cu-based chalcopyrite materials are presented using the full potential linear augmented plane wave method and Boltzmann Semi-classical theory. All the studied compounds appear to be direct band gap semiconductors evaluated based on the Tran-Blaha modified Becke-Johnson potential. The heavy and light band combination found near the valence band maximum (VBM) drive these materials to possess good thermoelectric properties. Among the studied compounds, CuAlTe2 is found to be more promising, in comparison with CuGaTe2, which is reported to be an efficient thermoelectric material with appreciable figure of merit. Another interesting fact about CuAlTe2 is the comparable thermoelectric properties possessed by both n-type and p-type carriers, which might attract good device applications and are explained in detail using the electronic structure calculations. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：958 / 965

页数：8

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