Zhang Li, Ren Kai, Cheng Haiyan, Cui Zhen, Li Jianping
Department of Application & Engineering, Zhejiang Institute of Economics and Trade, Hangzhou, China.
School of Mechanical and Electronic Engineering, Nanjing Forestry University, Nanjing, China.
Front Chem. 2022 Jul 25;10:934048. doi: 10.3389/fchem.2022.934048. eCollection 2022.
Two-dimensional van der Waals (vdW) heterostructures reveal novel properties due to their unique interface, which have attracted extensive focus. In this work, the first-principles methods are explored to investigate the electronic and the optical abilities of the heterostructure constructed by monolayered MoTe and PtS. Then, the external biaxial strain is employed on the MoTe/PtS heterostructure, which can persist in the intrinsic type-II band structure and decrease the bandgap. In particular, the MoTe/PtS vdW heterostructure exhibits a suitable band edge energy for the redox reaction for water splitting at pH 0, while it is also desirable for that at pH 7 under decent compressive stress. More importantly, the MoTe/PtS vdW heterostructure shows a classy solar-to-hydrogen efficiency, and the light absorption properties can further be enhanced by the strain. Our results showed an effective theoretical strategy to tune the electronic and optical performances of the 2D heterostructure, which can be used in energy conversion such as the automotive battery system.
二维范德华（vdW）异质结构因其独特的界面展现出新颖的特性，这已引起广泛关注。在这项工作中，采用第一性原理方法来研究由单层MoTe和PtS构建的异质结构的电学和光学性能。然后，对MoTe/PtS异质结构施加外部双轴应变，该应变能够维持其本征II型能带结构并减小带隙。特别地，MoTe/PtS vdW异质结构在pH值为0时对水分解的氧化还原反应表现出合适的带边能量，而在适度的压缩应力下，其在pH值为7时的情况也是如此。更重要的是，MoTe/PtS vdW异质结构展现出优异的太阳能制氢效率，并且通过应变可以进一步增强光吸收性能。我们的结果展示了一种有效的理论策略来调控二维异质结构的电学和光学性能，其可用于诸如汽车电池系统等能量转换领域。
