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Insights from density functional theory calculations on heteroatom P-doped ZnIn₂S₄ bilayer nanosheets with atomic-level charge steering for photocatalytic water splitting.

ABSTRACT: ZnIn₂S₄ (ZIS) is an efficient photocatalyst for solar hydrogen (H₂) generation from water splitting owing to its suitable band gap, excellent photocatalytic behaviour and high stability. Nevertheless, modifications are still necessary to further enhance the photocatalytic performance of ZIS for practical applications. This has led to our interest in exploring phosphorus doping on ZIS for photocatalytic water splitting, which has not been studied till date. Herein, phosphorus-doped ZnIn₂S₄ (P-ZIS) was modelled via Density Functional Theory to investigate the effects of doping phosphorus on the structural and electronics properties of ZIS as well as its performance toward photocatalytic water splitting. This work revealed that the replac

SUBMITTER: Chong WK

PROVIDER: S-EPMC8817050 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature

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Insights from density functional theory calculations on heteroatom P-doped ZnIn₂S₄ bilayer nanosheets with atomic-level charge steering for photocatalytic water splitting.

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Insights from density functional theory calculations on heteroatom P-doped ZnIn2S4 bilayer nanosheets with atomic-level charge steering for photocatalytic water splitting.

OmicsDI is part of the ELIXIR infrastructure

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Insights from density functional theory calculations on heteroatom P-doped ZnIn₂S₄ bilayer nanosheets with atomic-level charge steering for photocatalytic water splitting.