Two-dimensional layered PbBiSe nanosheets were recently successfully produced [Chatterjee et al., Phys. Chem. Chem. Phys., 2014,16, 14,635–14639]. Inspired by these promising experimental findings, herein we examine the electronic and photocatalytic properties of the PbBiSe monolayer by density functional calculations. The phonon dispersion of the designed monolayer validated that the PbBiSe is dynamically and thermally stable. Our results showed that the PbBiSe has a bandgap of 1.211/1.650 eV according to the PBE/HSE06 hybrid functional. In addition, the optoelectronic properties are altered by the application of electric field and strain, but the band gap is more significantly modified by strain than by electric field, which reduces the energy gap. Interestingly, the results of photocatalytic properties revealed that PbBiSe is an effective photocatalyst for hydrogen production. Under the application of a biaxial strain of −8%, the superior absorption coefficient of PbBiSe is , consequently, the application of strain resulted in an improvement in the absorption of light in the visible and ultraviolet ranges. Furthermore, the greatest value of the conductivity is due to the compressive strain, which is about at 3.23 eV for −8%. These results suggest that the PbBiSe monolayer has potential uses in the development of sensors, solar cells, and photocatalysts.

中文翻译：

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PbBi2Se4单层：一种具有出色电子、光催化和光学性能的新型二维材料

最近成功生产了二维层状 PbBiSe 纳米片 [Chatterjee et al., Phys.化学。化学。物理学, 2014,16, 14,635–14639].受这些有希望的实验结果的启发，我们通过密度泛函计算研究了 PbBiSe 单层的电子和光催化性能。设计的单层声子色散验证了 PbBiSe 的动态和热稳定性。我们的结果表明，根据 PBE/HSE06 混合泛函，PbBiSe 的带隙为 1.211/1.650 eV。此外，施加电场和应变会改变光电特性，但应变对带隙的改变比电场更显着，从而减小了能隙。有趣的是，光催化性能的结果表明PbBiSe是一种有效的产氢光催化剂。在施加-8%的双轴应变下，PbBiSe的优异吸收系数为 ，因此，施加应变导致可见光和紫外范围内的光吸收得到改善。此外，电导率的最大值归因于压缩应变，-8% 时约为 3.23 eV。这些结果表明 PbBiSe 单层在传感器、太阳能电池和光催化剂的开发中具有潜在用途。