中国物理B ›› 2014, Vol. 23 ›› Issue (3): 37103-037103.doi: 10.1088/1674-1056/23/3/037103

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

Electronic structures and thermoelectric properties of solid solutions CuGa1-xInxTe2:A first-principles study

薛丽a, 徐斌b, 易林a   

  1. a Department of Physics, Huazhong University of Science and Technology, Wuhan 430074, China;
    b Department of Mathematics and Information Sciences, North China Institute of Water Conservancy and Hydroelectric Power, Zhengzhou 450011, China
  • 收稿日期:2013-07-18 修回日期:2013-09-10 出版日期:2014-03-15 发布日期:2014-03-15
  • 基金资助:
    Project supported by the China Postdoctoral Science Foundation (Grant No. 2012M511603).

Electronic structures and thermoelectric properties of solid solutions CuGa1-xInxTe2:A first-principles study

Xue Li (薛丽)a, Xu Bin (徐斌)b, Yi Lin (易林)a   

  1. a Department of Physics, Huazhong University of Science and Technology, Wuhan 430074, China;
    b Department of Mathematics and Information Sciences, North China Institute of Water Conservancy and Hydroelectric Power, Zhengzhou 450011, China
  • Received:2013-07-18 Revised:2013-09-10 Online:2014-03-15 Published:2014-03-15
  • Contact: Yi Lin E-mail:d201177035@hust.edu.cn
  • Supported by:
    Project supported by the China Postdoctoral Science Foundation (Grant No. 2012M511603).

摘要: The electronic structures of solid solutions CuGa1-xInxTe2 are systematically investigated using the full-potential all-electron linearized augmented plane wave method. The calculated lattice parameters almost linearly increase with the increase of the In composition, which are in good agreement with the available experimental results. The calculated band structures with the modified Becke–Johnson potential show that all solid solutions are direct gap conductors. The band gap decreases linearly with In composition increasing. Based on the electronic structure calculated, we investigate the thermoelectric properties by the semi-classical Boltzmann transport theory. The results suggest that when Ga is replaced by In, the bipolar effect of Seebeck coefficient S becomes very obvious. The Seebeck coefficient even changes its sign from positive to negative for p-type doping at low carrier concentrations. The optimal p-type doping concentrations have been estimated based on the predicted maximum values of the power factor divided by the scattering time.

关键词: CuGa1-xInxTe2, electronic structures, thermoelectric properties, first-principles

Abstract: The electronic structures of solid solutions CuGa1-xInxTe2 are systematically investigated using the full-potential all-electron linearized augmented plane wave method. The calculated lattice parameters almost linearly increase with the increase of the In composition, which are in good agreement with the available experimental results. The calculated band structures with the modified Becke–Johnson potential show that all solid solutions are direct gap conductors. The band gap decreases linearly with In composition increasing. Based on the electronic structure calculated, we investigate the thermoelectric properties by the semi-classical Boltzmann transport theory. The results suggest that when Ga is replaced by In, the bipolar effect of Seebeck coefficient S becomes very obvious. The Seebeck coefficient even changes its sign from positive to negative for p-type doping at low carrier concentrations. The optimal p-type doping concentrations have been estimated based on the predicted maximum values of the power factor divided by the scattering time.

Key words: CuGa1-xInxTe2, electronic structures, thermoelectric properties, first-principles

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

  • 71.15.Mb
71.15.Nc (Total energy and cohesive energy calculations) 72.20.Pa (Thermoelectric and thermomagnetic effects)