Journal of Synthetic Crystals, Volume. 54, Issue 2, 212(2025)
First-Principle Study of ε-Ga2O3 Crystal and Its Intrinsic Defects
In order to investigate the conductive characteristics of the intrinsic defects, the first-principles calculation method was used to calculate ε-Ga2O3 in this paper. Firstly, the lattice constant, band gap, density of states, and band structure of ε-Ga2O3 were calculated. Then, the density of states and band structure of ε-Ga2O3 with intrinsic defects were calculated, and their electrical properties were analyzed. The results show that ε-Ga2O3 is a direct bandgap semiconductor with a bandgap of 4.26 eV, the light absorption peak is around 80 nm and the light absorption coefficient approaches zero at 450 nm. In intrinsic defects, Ga vacancy defects at different sites result in p-type conductivity of ε-Ga2O3, while O vacancy defects at different sites do not change the conductivity of ε-Ga2O3; after O replaced Ga, ε-Ga2O3 exhibits p-type conductivity; after Ga replaced O, ε-Ga2O3 exhibits n-type conductivity; The interstitial O atom don't change the conductivity of ε-Ga2O3; The ε-Ga2O3 with interstitial Ga atom exhibits n-type conductivity.
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GUO Manyi, WU Jiaxing, YANG Fan, WANG Chao, WANG Yanjie, CHI Yaodan, YANG Xiaotian. First-Principle Study of ε-Ga2O3 Crystal and Its Intrinsic Defects[J]. Journal of Synthetic Crystals, 2025, 54(2): 212
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Received: Oct. 28, 2024
Accepted: Mar. 31, 2025
Published Online: Mar. 31, 2025
The Author Email: YANG Fan (ctpnxn@163.com)