Research ArticleOpen AccessGoogle Scholar indexed

First-Principles Study on the Electronic and Optical Properties of Al/F Co-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 78–85·Published 10 December 2025·DOI10.4236/msce.2025.1312004

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.

KeywordsDFTAl/F Co-Doped ZnOElectronic StructureOptical Property

Huang, J., Yin, Z. and Zheng, Q. (2011) Applications of ZnO in Organic and Hybrid Solar Cells. Energy & Environmental Science , 4, 3861-3877. https://doi.org/10.1039/c1ee01873f
Jang, J.S., Kim, J., Ghorpade, U., Shin, H.H., Gang, M.G., Park, S.D., et al. (2019) Comparison Study of ZnO-Based Quaternary TCO Materials for Photovoltaic Application. Journal of Alloys and Compounds , 793, 499-504. https://doi.org/10.1016/j.jallcom.2019.04.042
Liu, K., Sakurai, M. and Aono, M. (2010) ZnO-Based Ultraviolet Photodetectors. Sensors , 10, 8604-8634. https://doi.org/10.3390/s100908604
Starowicz, Z., Zięba, A., Ostapko, J., Wlazło, M., Kołodziej, G., Jakub Szczerba, M., et al. (2023) Synthesis and Characterization of Al-Doped ZnO and Al/F Co-Doped ZnO Thin Films Prepared by Atomic Layer Deposition. Materials Science and Engineering : B , 292, Article ID: 116405. https://doi.org/10.1016/j.mseb.2023.116405
Wang, Y., Song, J., Song, W., Tian, Y., Han, B., Meng, X., et al. (2019) Effects of Thickness on Photoelectric Properties and Perovskite Solar Cells Application of Transparent Conductive F and Al Co-Doped ZnO Films. Solar Energy , 186, 126-135. https://doi.org/10.1016/j.solener.2019.04.085
Wang, Y., Song, J., Zhang, J., Zheng, G., Duan, X., Xie, X., et al. (2019) Effect of Substrate Temperature on F and Al Co-Doped ZnO Films Deposited by Radio Frequency Magnetron Sputtering. Solar Energy , 194, 471-477. https://doi.org/10.1016/j.solener.2019.09.095
Xiao, X., Wang, J., Li, D., Kang, K. and Zhu, H. (2025) First-Principles Study on the Electronic and Optical Properties of Al-and F-Doped ZnO. Journal of Materials Science and Chemical Engineering , 13, 1-8. https://doi.org/10.4236/msce.2025.1311001
Xiao, X., Tu, J., Zhu, H., Yang, Y., Wu, J., Liu, Z., et al. (2024) Indium-Free Nonmetal and Nb Co-Doped Anatase TiO 2 Transparent Conductive Oxide Materials for Photovoltaic Applications: From First-Principles Calculations to Macroscopic Simulation. Results in Physics , 61, Article ID: 107710. https://doi.org/10.1016/j.rinp.2024.107710
Li, X., Shi, J., Chen, H., Wan, R., Leng, C. and Lei, Y. (2016) Electronic and Optical Properties Study on Fe-B Co-Doped Anatase TiO 2 . Chemical Physics , 477, 52-60. https://doi.org/10.1016/j.chemphys.2016.08.028
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

Menu

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

Abstract

References (10)