【Others Papers】Designing luminescent centers in β-Ga₂O₃ via lanthanide doping: a first-principles investigation

      Researchers from the Chengdu University of Information Technology have published a dissertation titled "Designing luminescent centers in β-Ga₂O₃ via lanthanide doping: a first-principles investigation" in Journal of Physics D: Applied Physics.

Abstract

      β-Ga₂O₃, an ultra-wide bandgap semiconductor, shows promise for high-power and optoelectronic applications but faces challenges in p-type conductivity and limited luminescence. Lanthanide (Ln) doping is explored to enhance β-Ga₂O₃ using sharp 4f transitions. This study systematically investigates Ln-doped β-Ga₂O₃ using first-principles calculations and recursive Hamiltonian models to elucidate the electronic and optical properties induced by Ln incorporation. Results indicate a strong preference for Ln substitution at octahedrally coordinated Ga sites, with formation energies lower than at tetrahedral sites. Ce doping exhibits shallow donor behavior near the conduction band, whereas other Ln dopants remain neutral across the bandgap. Crystal field effects cause significant 4f level splitting, which could influence emission profiles. These findings provide critical insights for optimizing Ln-doped β-Ga₂O₃ in advanced optoelectronics and quantum devices.

DOI：

10.1088/1361-6463/46/4/045105