Abstract
Due to mirror symmetry breaking, two-dimensional Janus transition metal dichalcogenides (; ) 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 , finding that the induced dipole moment, vibrational frequency, Rashba parameters, and direct-indirect band transition of monolayer are deeply associated with the atomic radius and electronegativity differences of chalcogen and elements. The internal electric field renders Janus the ideal photocatalysts. Moreover, the stacking-dependent on/off switch of the dipole moment further confirms that asymmetric Janus serves as a promising candidate for highly efficient photocatalysts within a broad range from infrared, visible, to ultraviolet light.
2 More- Received 9 July 2018
- Revised 27 August 2018
DOI:https://doi.org/10.1103/PhysRevB.98.165424
©2018 American Physical Society