Dong Xiumei, Mao Caixia, Qian Libing, Hu Yonghong, Xue Li, Huang Haiming
Hubei Key Laboratory of Radiation Chemistry and Functional Materials, Hubei University of Science and Technology, Xianning 437100, P. R. China.
School of Science, Hubei University of Automotive Technology, Shiyan 442002, P. R. China.
Phys Chem Chem Phys. 2023 Oct 4;25(38):26073-26080. doi: 10.1039/d3cp02560h.
Using the first-principles method, a new structure of monolayer h-CSe was predicted, exhibiting good dynamical and thermal stability. The geometrical, electronic and optical properties of monolayer h-CSe are examined at the HSE level. Furthermore, the influences of the in-plane strain and layer number on the electric properties of the two dimensional h-CSe material are studied. The results indicate that it possesses an indirect band gap, which exhibits a rich variety of behaviors depending on the small in-plane biaxial strain. The band gap of monolayer h-CSe could be easily tuned in the energy range from 0.82 eV to 2.61 eV under small in-plane biaxial strain (from -3% to 3%). Also, a band gap transition between direct and indirect types is not found. The band gap of the h-CSe materials decreases with the increase of their layer number. In addition, it was found that these h-CSe materials show excellent optical properties, including strong light harvesting ability for the ultra-violet light range of the solar spectrum. The results obtained here indicate that monolayer h-CSe may have significant potential applications in future nanoelectronic fields.
采用第一性原理方法，预测了一种具有良好动力学和热稳定性的单层h-CSe新结构。在HSE水平上研究了单层h-CSe的几何、电子和光学性质。此外，还研究了面内应变和层数对二维h-CSe材料电学性质的影响。结果表明，它具有间接带隙，根据小的面内双轴应变表现出丰富多样的行为。在小的面内双轴应变（从-3%到3%）下，单层h-CSe的带隙可在0.82 eV至2.61 eV的能量范围内轻松调节。此外，未发现直接和间接类型之间的带隙转变。h-CSe材料的带隙随着层数的增加而减小。另外，发现这些h-CSe材料具有优异的光学性质，包括对太阳光谱紫外光范围的强光捕获能力。此处获得的结果表明，单层h-CSe在未来纳米电子领域可能具有重要的潜在应用。
