Estudo teórico da impureza de índio no nanofio de telureto de estanho (SnTe)

Abstract

The search of new energy sources has been going to the study of thermoelectrics materials. One candidate to be an efficient thermoelectric are the semiconductor nanowires. SnTe is one of the most studded materials for application in thermoelectric devices, and recent studies show that quantum confinement and doping of thos material can be increase your thermoelectric efficiency. In our work we study SnTe bulk and nanowire doped with Group IIIA elements (Al, Ga, In and Tl). Computational calculations were realized with the Density Functional Theory (DFT), as implemented in the VASP code. Our results for SnTe electronic properties indicate an increase in the thermoelectric efficiency with quantum confinement, due an increase of the density of states near valence band maximum and conduction band minimum. Among the impurities studied, Ga and Tl substitucional to Sn introduce impuritiy levels near the VBM, making these doping good candidates to improve the thermoelectric efficient of SnTe nanowires.