In this work, the effects of five types of vacancy defects on the electronic, optical and thermodynamic properties of β-Ga2O3 were investigated using first-principle calculations. The findings revealed that oxygen vacancies were more prevalent than gallium vacancies, with tetrahedral gallium vacancies being easier to form than octahedral ones. Vacancy defects induced a shift in the energy bands towards the lower energy end, with gallium vacancies reducing the bandgap from 4.9 eV to 3.1 eV, while the effect of oxygen vacancies on the bandgap was negligible. Oxygen vacancies introduced deep impurity levels near the Fermi level, while gallium vacancies introduced shallow impurity levels, primarily due to contributions from O-2p, Ga-4s, and Ga-4p orbital electrons. The differential charge density diagrams illustrated that gallium vacancies had a more pronounced impact on electronic distribution compared to oxygen vacancies, with VO3 exhibiting the least influence. As the temperature increases, the β-Ga2O3 with VO1 and VO2 exhibit higher thermodynamic stability compared to the intrinsic β-Ga2O3 and the one with VO3, while the intrinsic β-Ga2O3 has a superior heat capacity value compared to the β-Ga2O3 containing the five vacancy defects. The defect energy levels resulting from vacancies enhanced light absorption and conductivity, particularly oxygen vacancies, which improved the absorption capacity of β-Ga2O3 in the visible light range. These findings provide valuable insights for elucidating optical absorption experimental phenomena and photoluminescence.
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