Elements (Si, Sn, and Mg) doped α-Ga2O3: First-principles investigations and predictions

Abstract α-Ga2O3 with corundum-like structure has drawn great attention for the application of high power devices and solar-blind photodetectors. In order to further enhance the performance of the devices, specific elements doping is necessary to investigate. In this study, first-principles calculations based on density functional theory are carried out to study the single element doping in α-Ga2O3. Two potential n-type dopants (Si and Sn) and one promising p-type dopant (Mg) are systematically investigated. The distributions of electron density, transition levels, and electronic properties of different doping cases are calculated and analyzed. The results indicate that Si and Sn act as effective n type dopants by substituting Ga atoms. Besides, Si has a higher doping efficiency due to the lower formation energy. Mg atoms enter into α-Ga2O3 mainly by substituting Ga atoms and act as an acceptor impurity. We hope our work can offer a reference for the further application of α-Ga2O3 in the future.