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First-Principles Study on the Electronic and Optical Properties of Al- and F-Doped ZnO

¹ School of Health and Nursing, Yunnan Open University, Kunming, China
² Huaning Yunengtou New Energy Development Co., Ltd., Yuxi, China
³ School of Health and Nursing, Yunnan Open University, Kunming, China
⁴ School of Materials Science and Engineering, Southwest Forestry University, Kunming, China
⁵ School of Health and Nursing, Yunnan Open University, Kunming, China

Journal of Materials Science and Chemical Engineering·Volume 13 (2025)·Pages 1–8·Published 6 November 2025·DOI10.4236/msce.2025.1311001

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.

KeywordsDFTAl- and F-Doped ZnOElectronic StructureOptical Property

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First-Principles Study on the Electronic and Optical Properties of Al- and F-Doped ZnO

Abstract

References (16)