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The calculated electronic and optical properties of β-Ga2O3 based on the first principles

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Abstract

Introduction

The electronic and optical properties of β-Ga2O3 have been investigated by CASTEP using first principles. It is found that β-Ga2O3 has an indirect band gap and the conduction band base is located at the Γ point. The stability of β-Ga2O3 is demonstrated by the calculation of elastic constants, and the ductility of β-Ga2O3 is demonstrated by the ratio of Poisson’s ratio to shear modulus. The optical property analysis shows that β-Ga2O3 has a high absorption capacity in the ultraviolet region, but a low absorption capacity in visible and infrared light.

Context

The structure, optical, and electronic properties of β-Ga2O3 are calculated and analyzed based on first-principles calculation. The optimized structures of β-Ga2O3 are in good agreement with previously studied. In this paper, the elastic, electronic, and optical properties of β-Ga2O3 are calculated.

Methods

The CASTEP code was employed to execute these calculations in the present work, where the exchange–correlation interactions were treated in the generalized gradient approximation (GGA) using the Perdew–Burke–Ernzerhof (PBE) functional in the geometry optimizations and electronic and elastic properties.

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Data availability

No datasets were generated or analysed during the current study.

Code availability

N/A.

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Author information

Authors and Affiliations

  1. College of Water Conservancy and Hydropower Engineering, Sichuan Agricultural University, Ya’ an, 625014, China

    Yan-Ru Wang & Cheng-Lu Jiang

  2. School of Physical Science and Technology, Southwest Jiaotong University, Chengdu, 610031, China

    Zhi-Xin Bai & Qi-Jun Liu

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

    Zheng-Tang Liu

Authors
  1. Yan-Ru Wang
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  2. Zhi-Xin Bai
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  3. Qi-Jun Liu
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  4. Zheng-Tang Liu
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  5. Cheng-Lu Jiang
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Contributions

Yan-Ru Wang: Writing—Original Draft, Investigation, Methodology, Data Curation. Zhi-Xin Bai: Writing—Review &; Editing, Conceptualization. Qi-Jun Liu: Visualization, Methodology. Zheng-Tang Liu: Methodology, Software. Cheng-Lu Jiang: Formal analysis, Validation, Writing-Review &; Editing. Supervision.

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Correspondence to Cheng-Lu Jiang.

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Wang, YR., Bai, ZX., Liu, QJ. et al. The calculated electronic and optical properties of β-Ga2O3 based on the first principles. J Mol Model 30, 116 (2024). https://doi.org/10.1007/s00894-024-05907-2

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  • DOI: https://doi.org/10.1007/s00894-024-05907-2

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