Segall, M.D., Lindan, P.J.D., Probert, M.J., Pickard, C.J., Hasnip, P.J., Clark, S.J., et al. (2002) First-Principles Simulation: Ideas, Illustrations and the CASTEP Code. Journal of Physics: Condensed Matter, 14, 2717-2744.
https://doi.org/10.1088/0953-8984/14/11/301

has been cited by the following article:

• TITLE: First-Principles Study on the Electronic and Optical Properties of Al/F Co-Doped ZnO

  AUTHORS: Xiangjiang Xiao, Jinfu Wang, Decong Li, Kunyong Kang, Hanming Zhu

  KEYWORDS: DFT, Al/F Co-Doped ZnO, Electronic Structure, Optical Property

  JOURNAL NAME: Journal of Materials Science and Chemical Engineering, Vol.13 No.12, December 18, 2025

  ABSTRACT: Based on density functional theory (DFT), this study used first-principles calculations to explore the electronic and optical properties of Al/F co-doped ZnO. The results show that the Al-3s, Al-3p, and F-2p orbitals introduce impurity states near the Fermi level, thereby enhancing the electrical conductivity of the co-doped system. Al/F co-doped ZnO is an n-type direct semiconductor with the average transmittance of 93.9% in the wavelength range of 400 nm to 1400 nm. This study provides theoretical guidance for the preparation of Al and F co-doped ZnO thin films.