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
薛丽a, 徐斌b, 易林a
Xue Li (薛丽)a, Xu Bin (徐斌)b, Yi Lin (易林)a
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.
中图分类号: (Density functional theory, local density approximation, gradient and other corrections)