A Computational Study of Oxygen Contamination in Sb2Te3

Abstract

AbstractWe present first principles electronic structure calculations of oxygen substitutional defects in the Sb2Te3 layered crystalline system and a model of amorphous Sb2Te3 using density functional theory (DFT). Our calculated formation energies for oxygen substitutional defects at Sb sites are above 2 eV, so most of our results are on the Sb2Te3-xOx [x = .0074 - .20] system, where one of two inequivalent Te sites are instead occupied by a single oxygen atom with formation energies between -1.2 eV and .2 eV. Defect formation energies for the system show a preference for oxygen atoms on the Te1 site at low concentrations that switches to the Te2 site at high concentrations at approximately 6 atomic percent. In agreement with experiment, we find that oxygen does widen the band gap, even at relatively low concentrations.