Journal of Synthetic Crystals, Volume. 54, Issue 2, 212(2025)

First-Principle Study of ε-Ga2O3 Crystal and Its Intrinsic Defects

GUO Manyi1,2, WU Jiaxing1,2, YANG Fan1,2、*, WANG Chao1,2, WANG Yanjie1,2, CHI Yaodan1,2, and YANG Xiaotian1,3
Author Affiliations
  • 1Key Laboratory for Comprehensive Energy Saving of Cold Regions Architecture of Ministry, Jilin Jianzhu University, Changchun 130188, China
  • 2School of Electrical Engineering and Computer Science, Jilin Jianzhu University, Changchun 130188, China
  • 3Jilin Normal University, Siping 136099, China
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    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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    Paper Information

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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)

    DOI:10.16553/j.cnki.issn1000-985x.2024.0259

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