【Others Papers】Photocatalytic study of metal-doped β-Ga₂O₃ based on first-principles calculations

      Researchers from Xi'an University of Posts and Telecommunications‌ have published a dissertation titled " Photocatalytic study of metal-doped β-Ga₂O₃ based on first-principles calculations " in 《人工晶体学报》

Abstract

      Addressing the issues of high carrier recombination rates and narrow response spectra caused by the wide bandgap in β-Ga₂O₃ photocatalysis, this study explored the influence mechanisms of metal doping with Zn, Cd, and Hg on the electronic structure, optical properties, and catalytic stability of β-Ga₂O₃ through first-principles calculations. The results indicate that all three metal doping systems meet the energy level matching conditions for photocatalytic hydrolysis. Notably, the electron-hole effective mass ratio (me*/mh*) in the Zn doping system is significantly higher than that in the Cd and Hg doping systems, facilitating the spatial separation and migration of photogenerated carriers. Formation energy calculations reveal that Zn doping preferentially occupies Ga(1) lattice sites in an oxygen-rich environment, with a formation energy much lower than that of Cd and Hg doping systems, indicating that Zn-doped β-Ga₂O₃ exhibits optimal structural stability. Analysis of the optical absorption spectrum reveals anisotropic light absorption capabilities, with the light absorption coefficient in the [001] crystal direction significantly higher than that in the [100] and [010] crystal directions. Zn, Cd, and Hg doping significantly enhance the light absorption capability of β-Ga₂O₃ in the infrared region. In summary, among the three metal dopings, Zn doping emerges as the preferred impurity, providing a theoretical reference for the design of efficient photocatalysts.

DOI:

https://doi.org/10.16553/j.cnki.issn1000-985x.2026.0024