论文标题
MOS $ _2 $和基于2D Van der Waals异质结构的Janus（MOSSE）：新兴直接Z-Scheme光催化剂
MoS$_2$ and Janus (MoSSe) Based 2D van der Waals heterostructures: Emerging Direct Z-scheme Photocatalysts
论文作者
论文摘要
二维（2D）材料。过渡金属二分法（TMD）和过渡金属氧化物（TMO）提供了一个平台，允许创建具有多种特性的异质结构。光电行业在MOS $ _2 $ _2 $的Van der Waals（VDW）异质结构（HTSS）和Janus结构的研究领域观察到了动荡。因此，对这些结构的兴趣得到了根据电子和光学性质的选择性的支持。本研究研究了基于双层，MOS $ _2 $和基于Janus（MOSSE）的VDW HTSS VIZ的光催化能力。 MOS $ _2 $/TMO，MOS $ _2 $/TMD，MOSSE/TMO和MOSSE/TMD，在（混合）密度功能理论（DFT）和许多体体扰动理论（GW近似）的框架下，基于第一原理的方法（Hybrid）密度功能理论（DFT）。我们已经考虑了hfs $ _2 $，zrs $ _2 $，tis $ _2 $，WS $ _2 $和HFO $ _2 $，T-SNO $ _2 $，T-PTO $ _2 $分别来自TMD和TMO家族。这些VDW HTS的光催化特性通过可视化带边缘对准，电子孔重组速率和光学特性来彻底研究并将其与各个单个单层的光催化特性进行了比较。令人惊讶的是，我们观察到，尽管大多数单个单层并未作为光催化剂表现出最佳性能，但II型带边缘对齐对VDW HTSS进行了注意，并且它们似乎有效地通过Z-Scheme进行光催化。此外，这些HTS在可见区域还显示出有希望的光学响应。最后，在计算电子孔重组率时，我们发现MOSSE/HFS $ _2 $，MOSSE/TIS $ _2 $，MOS $ _2 $/T-SNO $ _2 $，MOS $ _2 $/ZRS $ _2 $和MOSSE/MOSSE/ZRS $ _2 $是有可能的，有效的，有效的Z-Schemephocatalystallystssless。
Two-dimensional (2D) materials viz. transition metal dichalcogenides (TMD) and transition metal oxides (TMO) offer a platform that allows creation of heterostructures with a variety of properties. The optoelectronic industry has observed an upheaval in the research arena of MoS$_2$ based van der Waals (vdW) heterostructures (HTSs) and Janus structures. Therefore, interest towards these structures are backed by the selectivity in terms of electronic and optical properties. The present study investigates the photocatalytic ability of bilayer, MoS$_2$ and Janus (MoSSe) based vdW HTSs viz. MoS$_2$/TMO, MoS$_2$/TMD, MoSSe/TMO and MoSSe/TMD, by first-principles based approach under the framework of (hybrid) density functional theory (DFT) and manybody perturbation theory (GW approximation). We have considered HfS$_2$, ZrS$_2$, TiS$_2$, WS$_2$ and HfO$_2$, T-SnO$_2$, T-PtO$_2$ from the family of TMD and TMO, respectively. The photocatalytic properties of these vdW HTSs are thoroughly investigated and compared with the respective individual monolayers by visualizing their band edge alignment, electron-hole recombination rate and optical properties. Strikingly we observe that, despite most of the individual monolayers do not perform optimally as a photocatalyst, type II band edge alignment is noticed to vdW HTSs and they appear to be efficient for photocatalysis via Z-scheme. Moreover, these HTSs have also shown promising optical response in the visible region. Finally on computing electron-hole recombination rate we find MoSSe/HfS$_2$, MoSSe/TiS$_2$, MoS$_2$/T-SnO$_2$, MoS$_2$/ZrS$_2$ and MoSSe/ZrS$_2$ are probable, most efficient Z-scheme photocatalysts.
