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

doi:10.1088/1674-1056/23/3/037103

Abstract The electronic structures of solid solutions CuGa_1-xIn_xTe₂ 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.

Keywords: CuGa_1-xIn_xTe₂ electronic structures thermoelectric properties first-principles

Received: 18 July 2013
Revised: 10 September 2013
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.15.Nc	(Total energy and cohesive energy calculations)
	72.20.Pa	(Thermoelectric and thermomagnetic effects)

Fund: Project supported by the China Postdoctoral Science Foundation (Grant No. 2012M511603).

Corresponding Authors: Yi Lin
E-mail: d201177035@hust.edu.cn

Cite this article:

Xue Li (薛丽), Xu Bin (徐斌), Yi Lin (易林) Electronic structures and thermoelectric properties of solid solutions CuGa_1-xIn_xTe₂：A first-principles study 2014 Chin. Phys. B 23 037103

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

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Electronic structures and thermoelectric properties of solid solutions CuGa_1-xIn_xTe₂：A first-principles study