【Others Papers】The Synergistic Effect of Bi Alloying and N, P Doping on p-Type Conductivity and Optical Property of β-Ga₂O₃

      Researchers from the Guangxi University have published a dissertation titled " The Synergistic Effect of Bi Alloying and N, P Doping on p-Type Conductivity and Optical Property of β-Ga₂O₃" in Advanced Theory and Simulations.

Abstract

      The synergistic effects of Bi alloying and N/P doping on the p-type conductivity and optical property of β-Ga₂O₃ are studied using density functional theory (DFT). Bi alloying elevates the valence band maximum of β-Ga₂O₃ through interactions between Bi and the host valence band, significantly enhancing the mobility of both electrons and holes. Subsequently, N and P dopants are introduced at two distinct three-coordinated oxygen sites in the (Bi_1/8Ga_7/8)₂O₃. The calculated acceptor levels for N1- and N2-doped systems are 0.46 and 0.26 eV, respectively, while those of P1 and P2 doping are 0.9 and 0.57 eV. The shallower acceptor levels in N-doped systems indicate that they are more conducive to achieving p-type conductivity compared to P-doped configurations. Moreover, both N and P doping extend the optical absorption of (Bi_1/8Ga_7/8)₂O₃ into the visible light region, markedly improving visible-light utilization within the 200–600 nm range. Among all configurations, P substitution at the three-coordinated O1 site yields the strongest visible-light absorption, which remains optimal even at wavelengths beyond 600 nm.

DOI：

https://doi.org/10.1002/adts.202501023