Effects of transition metal impurities in alpha alumina: a theoretical study

Abstract

Ab-initio calculations based on density functional theory have been employed to study the electronic and some optical properties of Y and Nb doped α-Al2O3 with corundum structure. The Nd presence elevates the static dielectric constant of the pure alumina, but changes significantly its band offset. Doping with Y preserves the band gap value and increases slightly the dielectric constant of the pure alumina, thus showing a potential to be used in semiconductor industry.