【Others Papers】Opto-electronic properties of Sn–C Co-doped β-Ga₂O₃ at different concentrations: a GGA + U study

      Researchers from the Guilin university of technology have published a dissertation titled "Opto-electronic properties of Sn–C Co-doped β-Ga₂O₃ at different concentrations: a GGA + U study" in Journal of Molecular Modeling.

Abstract

      This study investigates the electronic structure and optical properties of Sn–C co-doped β-Ga₂O₃ at different concentrations using the generalized gradient approximation (GGA + U) method within density functional theory (DFT). The results show that, compared to intrinsic β-Ga₂O₃, all doped systems induce lattice distortion. Among them, the Sn–C system exhibits higher stability in both oxygen-rich and gallium-rich environments. Additionally, doping significantly reduces the band gap, with the Sn–2C doped system having the smallest band gap (0.98 eV), while both the 5 at% system and Sn–3C system display weak metallic characteristics. The static dielectric constant of the co-doped system increases with concentration, enhancing its polarization ability. The absorption spectrum shows clear redshift, with significantly improved absorption in the 150–400 nm wavelength range and a trend toward extension into the visible light region. These results suggest that Sn–C co-doping is an effective strategy for optimizing the optoelectronic properties of β-Ga₂O₃, potentially enhancing its application in optoelectronic devices.

DOI：

https://doi.org/10.1007/s00894-025-06459-9