【Others Papers】First-Principles Investigation of Mo-Doped β-Ga₂O₃: Prospects for Visible Light Technologies and Spintronics

      Researchers from the Korea Institute of Ceramic Engineering and Technology (KICET) have published a dissertation titled "First-Principles Investigation of Mo-Doped β-Ga₂O₃: Prospects for Visible Light Technologies and Spintronics" in Physica B: Condensed Matter.

Abstract

      This paper investigates the impact of molybdenum (Mo) doping on the electronics structure, mechanical, and optical behavior of β-Ga₂O₃. Using GGA + U for structural optimization and electronic structure analysis, the band gap and lattice parameters of β-Ga₂O₃ are shown to be in good agreement with experimental data. Mo doping prefers octahedral sites over tetrahedral ones, as shown by lower formation energy and longer Mo-O bond lengths, which strengthen stability, according to hybrid functionals used to estimate formation energy. According to an electrical structural analysis, Mo doping reduces the band gap from 4.90 eV to about 1.42 eV by introducing impurity states that improve visible light absorption and allow for spin polarization effects. The expected density of states indicates better electronic transitions and conductivity. According to optical research, Mo doping improves compatibility for visible light technologies like LEDs by introducing high-contrast green luminescence and shifting the absorption edge into the visible range. Mechanically, Mo-doped β-Ga₂O₃ (Mo-Ga₂O₃) shows improved ductility with reduced stiffness, hardness, Young's modulus, and elastic constants. The material is nevertheless strong enough for real-world uses even with its decreased stiffness. Mo-Ga₂O₃ is a viable contender for advanced optoelectronic and spintronic applications since it exhibits altered mechanical behavior along with improved optical and electrical characteristics. In addition to expanding our knowledge of Mo-Ga₂O₃, this study paves the way for more extensive research into dopant-driven advancements in functional materials.

DOI：

https://doi.org/10.1016/j.physb.2025.417334