Universality of electronic characteristics and photocatalyst applications in the two-dimensional Janus transition metal dichalcogenides

Abstract

Due to mirror symmetry breaking, two-dimensional Janus transition metal dichalcogenides $MXY$ ($M=\text{Mo,W}$; $X,Y=\text{S,Se,Te}$) present charming electronic properties. However, there have not been many related studies as of yet, and the intrinsic physical pictures are unclear. Here, we use first-principles calculations to explore the universality of electronic characteristics and photocatalyst applications of Janus $MXY$, finding that the induced dipole moment, vibrational frequency, Rashba parameters, and direct-indirect band transition of monolayer $MXY$ are deeply associated with the atomic radius and electronegativity differences of chalcogen $X$ and $Y$ elements. The internal electric field renders Janus $MXY$ the ideal photocatalysts. Moreover, the stacking-dependent on/off switch of the dipole moment further confirms that asymmetric Janus $MXY$ serves as a promising candidate for highly efficient photocatalysts within a broad range from infrared, visible, to ultraviolet light.