Supercell design via first principle calculation approach to investigate the band structure and optoelectronic properties of α-Al2O3 doped with indium, boron, and arsenic

Abstract This study examined the electronic band structure and optical characteristics of alpha-alumina (α-Al2O3) doped by indium (In), boron (B) and arsenic (As) using density functional theory (DFT). All the simulations have been carried out in the frame of the DFT function where the exchange-correlation potential is the generalized gradient approximation (GGA). In this work, the doping concentration of In, B, and As in place of Al atoms in Al2O3 was 8.33%. The electronic band structure, densi