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Geometrical, electronic and optical properties of seven types ZnO from first-principles calculation

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Abstract

We have used first-principles density-functional theory calculations to determine the structural, electronic and optical properties of four known ZnO phases (B1, \(Fm\overline{3} m\)), (B2, \(Pm\overline{3} m\)), (B3, \(F\overline{4} 3m\)), (B4, \(P6_{3}mc\)) and three predicted phases of ZnO modification (GeP, I4mm), (5–5, \(P6_{3}/mmc\)), (NiAs, \(P6_{3}/mmc\)). The difference of data calculated by LDA and LDA + U has been compared. In addition, the calculated ground state energies and structural parameters of these phases are in consistent with the reported theoretical and experimental results. We have discussed the band structures, densities of states and chemical bonding of the seven types. Further, we have compared the calculated values of the dielectric function of the B4 phase with the experimental values. In addition, the optical constants of the seven types of ZnO have been calculated by LDA + U and LDA, respectively, the results obtained by the two methods are compared and analyzed.

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The data that support the findings of this study are available from the corresponding author upon reasonable request.

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Authors and Affiliations

  1. Bond and Band Engineering Group, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu, 610031, People’s Republic of China

    Yu-Shi Liu, Qi-Jun Liu, Juan Gao & Zhen Jiao

  2. Teaching and Research Group of Chemistry, School of Pharmacy, Chengdu University of Traditional Chinese Medicine, Chengdu, 610075, People’s Republic of China

    Wei Zeng

  3. State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an, 710072, People’s Republic of China

    Zheng-Tang Liu

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  1. Yu-Shi Liu
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Yu-Shi Liu: Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Software, Writing - original draft Wei Zeng: Conceptualization, Funding acquisition, Project administration, Resources Zheng-Tang Liu: Software, Methodology, Writing - review & editing Qi-Jun Liu: Methodology, Writing - review & editing Juan Gao: Supervision, Theoretical analysis, Writing - review & editing Zhen Jiao: Supervision, Theoretical analysis, Writing - review & editing All authors reviewed the manuscript.

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Liu, YS., Zeng, W., Liu, ZT. et al. Geometrical, electronic and optical properties of seven types ZnO from first-principles calculation. Opt Quant Electron 55, 1177 (2023). https://doi.org/10.1007/s11082-023-05332-4

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