The electronic structure and interstitial interactions of β-Ga2O3: an analysis of the MNDO method

Abstract

This work investigates the behavior of interstitial gallium (Ga) atoms in the β-Ga₂O₃ crystal lattice using a semi-empirical approach with the HyperChem program. The study focuses on simulating different charge states of the interstitial Ga atom: Ga³⁺, Ga²⁺, Ga⁺, and the neutral Ga⁰ state. The modeling considers transitional processes under radiation exposure, where the Ga atom can capture electrons, transitioning between different charge states. Additionally, the scenario of a vacant lattice site capturing an electron, influenced by β-radiation, is examined. The obtained data allow for the analysis of changes in the electronic structure and local deformations around the interstitial atom during various charge states. This research provides deeper insights into defect behavior in β-Ga₂O₃ under radiation and its impact on the material's electronic properties.