Density functional tight binding study of β -Ga 2 O 3 : Electronic structure, surface energy, and native point defects

Abstract

A new parameter set to model monoclinic gallium oxide, β-Ga 2 O 3 , with the density functional tight binding (DFTB) method is developed. Using this new parameter set, DFTB calculations of bulk electronic band structure, surface energy of low-index surfaces, and formation energy of native point vacancy defects are performed and compared with the state-of-the-art density functional theory (DFT) calculations using the advanced hybrid exchange correlation functional. DFTB calculates the bandgap energy of 4.87 eV around the Fermi energy with the conduction band approximately following the DFT study by Peelaers and Van de Walle [Phys. Status Solidi B 252, 828 (2015)]. The surface energies calculated feature the correct order of stability among low index surfaces with surface energies in semiquantitative agreement with Bermudez' report [Chem. Phys. 323, 193 (2006)]. Oxygen and gallium vacancy defect formation energies and respective transition levels calculated using DFTB with a new parameter set are in semiquantitative agreement with the previous DFT reports by Varley et al. and Zacherle et al. [Appl. Phys. Lett. 97, 142106 (2010); Phys. Rev. B 87, 235206 (2013)]. This new semiempirical parameter set for β-Ga 2 O 3 , validated in bulk, surface, and point properties, would be useful for large spatiotemporal quantum chemical calculations regarding β-Ga 2 O 3 .