First-Principles Molecular Orbital Calculations of the Electronic Structure and Thermoelectric Properties of Sb2Te3

Athorn Vora-ud ； Tosawat Seetawan ； Suwit Jugsujinda

《Chinese Journal of Physics》 50卷5期 (2012/10) Pp. 868-879

並列摘要

The electronic structure, electrical conductivity, and Seebeck coefficient of Sb2Te3 were calculated. The electronic structure was calculated by the first-principles molecular orbital method on the Hartree-Fock-Slater approximation base. The Sb12Te22 cluster model with a hexagonal base for calculating the electronic structure was designed. The calculated electronic structure shows that the crystal structure symmetry in the (100) plane, radial functions of the orbital, energy levels, partial density of states, electron occupation numbers, bond overlap population, and atomic contour maps, can induce the energy gap and Fermi level density of states values for the evaluated electrical conductivity and Seebeck coefficient.