Van der Waals heterostructures of SiC and Janus MSSe (M = Mo, W) monolayers: a first principles study,RSC Advances

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Van der Waals heterostructures of SiC and Janus MSSe (M = Mo, W) monolayers: a first principles study
RSC Advances ( IF 3.9 ) Pub Date : 2020-7-7 , DOI: 10.1039/d0ra04433d
M Idrees ₁ , M Fawad ₁ , M Bilal ₂ , Y Saeed ₂ , C Nguyen ₃ , Bin Amin ₂

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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⁺/H₂ and O₂/H₂O.

中文翻译：

SiC 和 Janus MSSe (M = Mo, W) 单层的范德华异质结构：第一性原理研究

使用密度泛函理论计算研究了 SiC-MSSe (M = Mo, W) vdW 异质结构中具有交替级硫属原子的两种模型的有利堆叠模式。SiC-MSSe (M = Mo, W) vdW 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导致相当大的 Rashba 自旋分裂。此外，还计算了平面平均静电势，以研究跨异质结构和功函数的电位降。介电函数的虚部表明，对于两种异质结构，第一次光学跃迁主要由在可见光区域具有高吸收的激子支配。与标准水氧化还原电位适当的带对齐使这些异质结构能够将水分解成 H⁺ /H₂和 O₂ /H₂ O。

更新日期：2020-07-07

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