Abstract:

On the basis of experimental study the electronic structure of Sb2Te3 and its solution has been calculated using the discrete-variational Xα method. It is shown that the energy gap of pure Sb2Te3 is zero using the expanded basis; the Sb-Te bond in pure Sb2Te3 is almost "pure" covalent contributed by valance s and p orbitals; with the addition of Se the gap increased to 0.19eV, which can eliminate the bipolar effect contribution to the thermal conductivity. All the theoretical results obtained are in good agreement with the experimental ones, indicating the adequacy of using DV-X quatum mechanical method to the calculation of semiconductor atomic clusters.

Key words: Sb₂Te₃, Solution, Cluster, DOS, Gap