Study on Electronic Structure of β-In2Te3 Thermoelectric Materialfor Alternative Energy

The objective of this research was simulated the electronic structure of In2Te3 thermoelectric material by using discrete variational-Xα (DV-Xα) cluster models method based on LCAO and HFS approximation for porbability of alternative energy. The Zineblende In32Te14 cluster model was designed by using 216 space groups and atomic positions (x, y, z), Te (0, 0, 0) and In (0.25, 0.25, 0.25). The cluster model, energy level, density of state, bond overlap contour map were simulated and analyzed. The cluster model was obtained the values of energy gap of 1.52 eV, agree well with literature data and good thermoelectric material for alternative energy.