| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Prospect of Hexagonal CsMg(I$_{1-x}$Br$_{x}$)$_{3}$ Alloys for Deep-Ultraviolet Light Emission |
| Siyuan Xu1, Zheng Liu2, Xun Xu2, Su-Huai Wei2, Yuzheng Guo1*, and Xie Zhang3* |
1School of Electrical Engineering and Automation, Wuhan University, Wuhan 430072, China
2Beijing Computational Science Research Center, Beijing 100193, China
3School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an 710072, China
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| Cite this article: |
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Siyuan Xu, Zheng Liu, Xun Xu et al 2024 Chin. Phys. Lett. 41 096101 |
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Abstract Materials for deep-ultraviolet (DUV) light emission are extremely rare, significantly limiting the development of efficient DUV light-emitting diodes. Here we report CsMg(I$_{1-x}$Br$_{x}$)$_{3}$ alloys as potential DUV light emitters. Based on rigorous first-principles hybrid functional calculations, we find that CsMgI$_{3}$ has an indirect bandgap, while CsMgBr$_{3}$ has a direct bandgap. Further, we employ a band unfolding technique for alloy supercell calculations to investigate the critical Br concentration in CsMg(I$_{1-x}$Br$_{x}$)$_{3}$ associated with the crossover from an indirect to a direct bandgap, which is found to be $\sim$ 0.36. Thus, CsMg(I$_{1-x}$Br$_{x})_{3}$ alloys with $0.36\leqslant x\leqslant 1$ cover a wide range of direct bandgap (4.38–5.37 eV; 284–231 nm), falling well into the DUV regime. Our study will guide the development of efficient DUV light emitters.
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Received: 06 June 2024
Published: 24 September 2024
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| PACS: |
61.82.Fk
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(Semiconductors)
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61.66.Dk
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(Alloys )
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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95.85.Mt
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(Ultraviolet (10-300 nm))
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