Metalloid-doping in SMoSe Janus layers: first-principles study on efficient catalysts for the hydrogen evolution reaction

Vallinayagam, M.; Karthikeyan, J.; Posselt, M.; Murali, D.; Zschornak, M.

doi:10.1039/d3ta07243f

J. Mater. Chem. A

2024

DOI: 10.1039/d3ta07243f

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Metalloid-doping in SMoSe Janus layers: first-principles study on efficient catalysts for the hydrogen evolution reaction

M. Vallinayagam,

J. Karthikeyan,

M. Posselt

et al.

Abstract: The B, Si, and Ge dopants are inserted into SMoSe Janus layers (JLs) on Mo, S, and Se as well as on interstitial sites. Spin-polarized density functional calculations are employed...

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Band alignment in CdS–α-Te van der Waals heterostructures for photocatalytic applications: influence of biaxial strain and electric field

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Metalloid-doping in SMoSe Janus layers: first-principles study on efficient catalysts for the hydrogen evolution reaction

Abstract: The B, Si, and Ge dopants are inserted into SMoSe Janus layers (JLs) on Mo, S, and Se as well as on interstitial sites. Spin-polarized density functional calculations are employed...

Cited by 2 publications

References 79 publications

Investigating electronic structure and optical property variations in full and semi-hydrogenated Janus MoSSe monolayers

Investigating electronic structure and optical property variations in full and semi-hydrogenated Janus MoSSe monolayers

Band alignment in CdS–α-Te van der Waals heterostructures for photocatalytic applications: influence of biaxial strain and electric field

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