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First Principles Investigation of Transition Metal Doped WSe$_{2}$ Monolayer for Photocatalytic Water Splitting

Photocatalytic water splitting is a promising renewable energy source as an alternative for limited fossil fuels. The effectiveness of the conversion from solar energy to hydrogen fuel relies primarily on the material. Previously, researchers studied different TMDs such as WS$_{2}$, and PdSe$_{2}$. These materials perform well in certain aspects such as strong adsorption stability and promising abilities for HER, however, their band gaps are still not ideal. In this paper, we studied a new TMD material WSe$_{2}$, which is currently used in heterostructure photocatalysts. To our knowledge, this is the first assessment of using transition metal doped WSe$_{2}$ as potential photocatalysts for photocatalytic water splitting. Using first principles calculations, we evaluated the band gaps and other photocatalytic abilities of pristine WSe2 as well as Cr, Mo, Ta, and Re doped WSe$_{2}$. Compared to previously studied TMD materials, three of our newly studied materials (pristine, Mo doped, and Ta doped WSe$_{2}$)demonstrated more desirable band gaps, which are closer to being ideal (1.23eV); The band edge positions of our materials are also closer to the ideal reduction potential of H$^{+}$/H$_{2}$ and the oxidation potential of O$_{2}$/H$_{2}$O. Furthermore, Mo and Ta doped WSe$_{2}$ monolayers undergo an exothermic process, indicating stable monolayers. Of the three selected materials, pristine WSe$_{2}$ exhibits the strongest water adsorption abilities. Our results substantiates pristine, Mo doped, and Cr doped WSe$_{2}$ as potential photocatalysts for water splitting.