First‐principles investigation of the influence of point defect on the electronic and optical properties of <scp> α‐Ga <sub>2</sub> O <sub>3</sub> </scp>
Yong Pan
Abstract
The Ga2O3 is a promising semiconductor, which is used in electric vehicles and 5G. However, the role of point defect of α-Ga2O3 is unknown. To solve the problem, here, the influence of vacancy on the electronic and optical properties of α-Ga2O3 is studied by the first-principles calculations. Two typical vacancies, O vacancy and Ga vacancy, were designed. The calculated results show that the α-Ga2O3 prefers to form O vacancy in comparison to the Ga vacancy. Furthermore, the calculated band gap of α-Ga2O3 is 2.970 eV. However, the calculated band gap of O vacancy and Ga vacancy is 3.556 and 3.201 eV, which is bigger than the perfect α-Ga2O3. Essentially, the wide band gap is that the removed atom results in a band shift from the Fermi level to the high-energy regions. The change of band gap of these oxides is affirmed by the dielectric function. Finally, it is found that the α-Ga2O3 oxide shows ultraviolet properties, which are in good agreement with the Ping and Berhanuddin's result. However, the calculated optical adsorption coefficient shows that the O vacancy induces the movement from the ultraviolet region to the visible light. The O vacancy and Ga vacancy weaken the storage optical properties of α-Ga2O3 based on the analysis of loss function functional.