【Others Papers】Investigating the Electronic Structure and Optical Characteristics of Cu-Doped α−Ga₂O₃: A CASTEP-Based First-Principles Study

      Researchers from the Daffodil International University have published a dissertation titled "Investigating the Electronic Structure and Optical Characteristics of Cu-Doped α−Ga₂O₃: A CASTEP-Based First-Principles Study" in 2025 International Conference on Quantum Photonics, Artificial Intelligence, and Networking (QPAIN).

Abstract

      Gallium oxide (Ga₂O₃) is a wide-bandgap semiconductor with various applications including power electronics, photodetectors, and solar cells. While n-type conductivity in Gallium oxide (Ga₂O₃) is commonly observed, achieving stable p-type conductivity remains a significant challenge. Extensive research has been conducted to enhance p-type conductivity in Gallium oxide (Ga₂O₃), particularly in the monoclinic β−Ga₂O₃ phase using doping elements such as Ca,Zn, and Cu. In this study, we investigate Cu-doped α−Ga₂O₃ using first-principles calculations. The CASTEP calculation process was employed for Geometry optimization, utilizing the Perdew-Burke-Ernzerhof (PBE) functional under the Generalized Gradient Approximation (GGA) framework. Our analysis focuses on determining the band structure, density of states (DOS), and optical properties of Cu-doped α−Ga₂O₃. All simulations were conducted using Materials Studio, a specialized software for material modeling and simulation. Through this research, we aim to uncover the underlying mechanisms of p-type conductivity in α−Ga₂O₃. We are optimistic that our findings will provide theoretical insights for designing new α−Ga₂O₃-based semiconductor devices.

DOI：

https://doi.org/10.1109/QPAIN66474.2025.11171798