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.