First-Principles Study on Photoelectric Properties of Janus Two-Dimensional Bilayer MoSSe/WSSe Heterostructures

Abstract

Abstract: The photoelectric properties of four two-dimensional bilayer MoSSe/WSSe van der Waals (vdW) heterostructures were investigated by the first-principles calculations. All four heterostructures have been conformed thermodynamic stable by the phonon spectra. Bilayer MoSSe/WSSe heterostructures can be indirect or direct semiconductor, depending on the stacking routes. Moreover, two Janus MoSSe/WSSe heterostructures show the suitable band gap of 1.22 and 1.88 eV, notable absorption index on the visible light, and band edge positions straddling the water redox potential. Therefore, Janus MoSSe/WSSe heterostructures are expected to have application prospects in the field of photocatalytic water decomposition.

Key words: first-principle calculation, Janus two-dimensional heterostructure, photocatalytic water splitting, phonon dispersion spectrum, electronic structure, light absorption

CLC Number:

O482
G312

ZHOU Chunqi, ZHANG Hui, LI Kaiyu. First-Principles Study on Photoelectric Properties of Janus Two-Dimensional Bilayer MoSSe/WSSe Heterostructures[J]. Journal of Synthetic Crystals, 2023, 52(9): 1668-1673.

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