TITLE:
First-Principles Study on the Electronic and Optical Properties of Al- and F-Doped ZnO
AUTHORS:
Xiangjiang Xiao, Jinfu Wang, Decong Li, Kunyong Kang, Hanming Zhu
KEYWORDS:
DFT, Al- and F-Doped ZnO, Electronic Structure, Optical Property
JOURNAL NAME:
Journal of Materials Science and Chemical Engineering,
Vol.13 No.11,
November
6,
2025
ABSTRACT: This study evaluated the electronic and optical properties of the Al- and F-doped ZnO by the first-principles study based on the density functional theory. The results show that the Al-3s, Al-3p, and F-2p orbitals introduce new impurity states near the Fermi level. This phenomenon significantly increases the density of states (DOS) in the conduction band of ZnO, which further enhances the carrier concentration and thus improves its electrical conductivity. It is worth noting that the electron mobility of F-doped ZnO is higher than that of Al-doped ZnO. Moreover, the two doped systems exhibit similar transmittance characteristics in the visible light band. This study provides a theoretical explanation for the modulation mechanisms of F and Al elements on the electronic structure and optoelectronic properties of ZnO.