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1.	Li-mei, Fang, et al. (author) Field controllable electronic properties of MnPSe3/WS2 heterojunction for photocatalysis 2021 In: JOURNAL OF CENTRAL SOUTH UNIVERSITY. - : JOURNAL OF CENTRAL SOUTH UNIV. - 2095-2899 .- 2227-5223. ; 28:12, s. 3728-3736 Journal article (peer-reviewed)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.

Li-mei, Fang, et al. (author)
Field controllable electronic properties of MnPSe3/WS2 heterojunction for photocatalysis
2021
In: JOURNAL OF CENTRAL SOUTH UNIVERSITY. - : JOURNAL OF CENTRAL SOUTH UNIV. - 2095-2899 .- 2227-5223. ; 28:12, s. 3728-3736
Journal article (peer-reviewed)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.

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