Field controllable electronic properties of MnPSe₃/WS₂ heterojunction for photocatalysis

Abstract

Transition metal dichalcogenides are interesting candidates as photocatalysts for hydrogen evolution reaction. The MnPSe₃/WS₂ heterostructure is hence studied here with first principles calculations by exploring its electronic properties under the application of an electric field. It is discovered that the band gap will decrease from the WS₂ monolayer to the MnPSe₃/WS₂ heterostructure with Perdew-Burke-Ernzerhof functional, while increase slightly when electron correlation is involved. The conduction band minimum of the heterostructure is determined by the MnPSe₃ layer, while the valence band maximum is contributed by the WS₂ layer. The band edges and band gap suggest that the heterostructure will have good photocatalytic properties for water splitting. Moreover, comparing to monolayer WS₂, the light absorption in both the ultraviolet and visible regions will be enhanced. When an electric field is present, a linear relation is observed between the electric field and the band gap within specific range, which can thus modulate the photocatalytic performance of this heterostructure.

Keywords

MnPSe₃ / WS₂ / heterostructure / electric field / photocatalysis / first principles

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