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    Valence band elevation and acceptor behavior in sulfur-alloyed Ga2O3

    Rui Gao1, Chen Zhang1, Feiyang Chen2, Xuefen Cai2,*, Jinsen Han1,3,4,5,†, and Hui-Xiong Deng1,‡

    • *Contact author: caixuefen@szu.edu.cn
    • †Contact author: hanjinsen12@nudt.edu.cn
    • ‡Contact author: hxdeng@semi.ac.cn

    Phys. Rev. B 113, 155205 – Published 22 April, 2026

    DOI: https://doi.org/10.1103/vswj-bqgd

    Abstract

    Efficient p-type doping in wide-band-gap (WBG) oxides is fundamentally hindered by their low-lying and localized valence-band maximum (VBM). One promising approach to overcome this limitation is to elevate the VBM through alloy formation. Although the tuning of electronic structures in semiconductor alloys has been widely explored, the defect behavior in such systems remains poorly understood. Here, using first-principles calculations, we investigate the electronic structure and acceptor behavior of dilute α-Ga2(SxO1−x)3 anion alloys. We show that S incorporation significantly raises the VBM of Ga2O3, thereby creating favorable conditions for p-type doping. Among eight candidate acceptors, BeGa, MgGa, CaGa, SrGa, ZnGa, and CdGa remain deep acceptors in the alloy, whereas the very deep AgGa and, notably, CuGa levels in α-Ga2O3 become much shallower upon alloying. Charge-density analysis reveals that the former six defects form hole-polaron states strongly coupled to the VBM, while AgGa and CuGa are decoupled from the VBM.

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