Be3BN3 monolayer with ultrawide band gap and promising stability for deep ultraviolet applications,Computational Materials Science

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Be3BN3 monolayer with ultrawide band gap and promising stability for deep ultraviolet applications
Computational Materials Science ( IF 3.1 ) Pub Date : 2020-05-01 , DOI: 10.1016/j.commatsci.2020.109552
Haijun Zhang , Chengcheng Xu , Kun Li , Yiru Di , Mingchao Wang , Xiaomeng Zhou

Abstract In this study, the Be3BN3 two-dimensional (2D) system with strong ionicity and ultrawide band gap was theoretically obtained. The computational results suggest that the Be3BN3 sheet is thermodynamically stable and may be experimentally realized through dehydrogenation and polymerization of the B@Be3N3H6 cluster, which is an isoelectronic molecule to benzene and has promising stability and strong aromaticity. This newly designed 2D material exhibits ultrawide band gap of 5.25 eV and deep ultraviolet (DUV) absorption (λ

中文翻译：

具有超宽带隙的 Be3BN3 单层膜，在深紫外应用中具有良好的稳定性

摘要本研究从理论上获得了具有强离子性和超宽带隙的Be3BN3二维(2D)体系。计算结果表明，Be3BN3 片是热力学稳定的，可以通过 B@Be3N3H6 簇的脱氢和聚合实验实现，B@Be3N3H6 是苯的等电子分子，具有良好的稳定性和强芳香性。这种新设计的二维材料具有 5.25 eV 的超宽带隙和深紫外 (DUV) 吸收 (λ

更新日期：2020-05-01

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