Mono- and Bilayer ZnSnN2 Sheets for Visible-Light Photocatalysis: First-Principles Predictions,The Journal of Physical Chemistry C

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Mono- and Bilayer ZnSnN2 Sheets for Visible-Light Photocatalysis: First-Principles Predictions
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2017-11-14 00:00:00 , DOI: 10.1021/acs.jpcc.7b07115
D. Q. Fang ₁ , X. Chen ₁ , P. F. Gao ₁ , Y. Zhang ₁ , S. L. Zhang ₁

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The search for two-dimensional semiconductor materials suitable for visible-light photocatalysis is an active research field. In this work, using first-principles calculations, we explore the stability, electronic structure, and optical property of monolayer and bilayer ZnSnN₂ sheets. The phonon spectra confirm their dynamical stability. The PBE0 hybrid functional calculations predict that monolayer and bilayer ZnSnN₂ are direct-band gap semiconductors with band gaps of 2.39 and 2.62 eV, respectively. Based on band alignment and optical property calculations, we find that monolayer and bilayer ZnSnN₂ possess not only sufficient band gaps but also appropriate band edge positions for photocatalytic water splitting in the visible light region. Moreover, the band gaps and band edge positions of monolayer and bilayer ZnSnN₂ can be effectively tuned by applying biaxial strain, which may enhance photocatalytic performance. Our results provide guidance for experimental synthesis efforts and future application of two-dimensional ZnSnN₂ sheets.

中文翻译：

可见光光催化的单层和双层ZnSnN ₂薄板：第一性原理预测。

寻找适用于可见光光催化的二维半导体材料是一个活跃的研究领域。在这项工作中，使用第一性原理计算，我们探索了单层和双层ZnSnN ₂薄板的稳定性，电子结构和光学性质。声子光谱证实了它们的动力学稳定性。PBE0混合函数计算预测单层和双层ZnSnN ₂是带隙分别为2.39和2.62 eV的直接带隙半导体。基于能带排列和光学性质计算，我们发现单层和双层ZnSnN ₂不仅具有足够的带隙，而且具有在可见光区域进行光催化水分解的合适的带边缘位置。而且，通过施加双轴应变可以有效地调节单层和双层ZnSnN ₂的带隙和带边缘位置，这可以增强光催化性能。我们的结果为实验合成工作和二维ZnSnN ₂薄板的未来应用提供了指导。

更新日期：2017-11-15

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