Idrees M, Fawad M, Bilal M, Saeed Y, Nguyen C, Amin Bin
Department of Physics, Hazara University Mansehra 21300 Pakistan.
Department of Physics, Abbottabad University of Science and Technology Abbottabad 22010 Pakistan
RSC Adv. 2020 Jul 7;10(43):25801-25807. doi: 10.1039/d0ra04433d. eCollection 2020 Jul 3.
Favorable stacking patterns of two models with alternative orders of chalcogen atoms in SiC-MSSe (M = Mo, W) vdW heterostructures are investigated using density functional theory calculations. Both model-I and model-II of the SiC-MSSe (M = Mo, W) vdW heterostructures show type-II band alignment, while the spin orbit coupling effect causes considerable Rashba spin splitting. Furthermore, the plane-average electrostatic potential is also calculated to investigate the potential drops across the heterostructure and work function. The imaginary part of the dielectric function reveals that the first optical transition is dominated by excitons with high absorption in the visible region for both heterostructures. Appropriate band alignments with standard water redox potentials enable the capability of these heterostructures to dissociate water into H/H and O/HO.
利用密度泛函理论计算研究了SiC-MSSe（M = Mo，W）范德华异质结构中硫族原子具有交替顺序的两种模型的有利堆积模式。SiC-MSSe（M = Mo，W）范德华异质结构的模型I和模型II均显示II型能带排列，而自旋轨道耦合效应会导致可观的Rashba自旋分裂。此外，还计算了平面平均静电势，以研究异质结构上的电势降和功函数。介电函数的虚部表明，对于这两种异质结构，第一次光学跃迁均由在可见光区域具有高吸收的激子主导。与标准水氧化还原电位的适当能带排列使这些异质结构能够将水分解为H/H和O/HO。
