Tunability of the Electronic and Optical Properties of β-Ga ₂ O ₃ for Third-Generation Semiconductor Application

Wide-band gap semiconductor materials are critical to the advancement of next-generation electronic devices operating under high-voltage, high-frequency, and high-power conditions and the development of deep ultraviolet (DUV) optoelectronic applications. To improve the electronic and optical properties of β-Ga2O3 semiconductor, the first-principles method is used to systematically investigate the influence of B-doped concentration on the structural stability, electronic structure, and optical properties of β-Ga2O3. The calculated results indicate that increasing the B-doped concentration effectively enhances the thermodynamic stability of β-Ga2O3 and induces a nonmonotonic variation in its band gap, featured by an initial decrease followed by an increase. When the B-doped concentration is 20 atom % (atomic percent), the band gap of the material is significantly increased by approximately 34% compared with the parent β-Ga2O3. Furthermore, the calculated electronic structure reveals that high-concentration B-doping (B ≥ 10 atom %) induces an overall upward shift of the conduction band, which increases the transition barrier for electrons between the valence band and conduction band near the Fermi level, regulating its electrical behavior. In addition, B-doping also optimizes the optical absorption and reflection feature of the material in the visible to ultraviolet spectral range. Therefore, this work confirms that B-doping is an effective technical approach to regulate the band structure and optical properties of β-Ga2O3, providing a theoretical basis for its potential application in high-efficiency power electronic devices and deep ultraviolet optoelectronic applications.