【Others Papers】Study on mechanism of p-type conductivity and optical properties of β-Ga₂O₃ with P and Mg single and co-doping

      Researchers from the Shandong University have published a dissertation titled "Study on mechanism of p-type conductivity and optical properties of β-Ga₂O₃ with P and Mg single and co-doping" in New Journal of Chemistry.

Abstract

      The p-type Conductivity and optical properties of β-Ga₂O₃ with Mg and P single and co-doping were studied by using density functional theory (DFT). Four Mg and P single doped models with different doping sites (Mg₁, Mg₂, P₁ and P₂) and four Mg-P co-doped models (Mg₁P₁, Mg₁P₂, Mg₂P₁ and Mg₂P₂) were built. The calculation results show that the Mg or P single doping introduces the deeper acceptor levels, making it difficult to achieve effective p-type conductivity. The Mg-P co-doping can improve the p-type conductivity of β-Ga₂O₃ to a certain extent. Among the four co-doped models, the Mg₁P₁ and Mg₂P₂ models exhibit good conductivity due to the shallow acceptor levels of 0.14 and 0.15 eV respectively, which significantly improves the migration ability of electrons and holes in the valence band. The Mg₁P₂ and Mg₂P₁ models show a poor conductivity due to the deep acceptor levels. For all Mg-P co-doped systems, doped Mg atoms lose more electrons compared to the corresponding gallium atoms before doping, while neighboring oxygen atoms obtain more electrons compared to corresponding oxygen atoms before doping. P atoms obtain fewer electrons compared to corresponding oxygen before doping, while neighboring gallium atoms lose fewer electrons compared to corresponding gallium atoms before doping. The optical absorption of the P and Mg single and co-doping systems extends to the visible light, and their absorption intensities increase compared with pure β-Ga₂O₃. However, the degree of variation in optical absorption intensity changes in different wavelength ranges for different doping models, which can be applied in different field.

DOI：

https://doi.org/10.1039/D5NJ00543D