DOI: 10.1002/chem.201703683. Ultrathin Layers of PdPX (X=S, Se): Two Dimensional Semiconductors for Photocatalytic Water Splitting

Ultrathin Layers of PdPX (X=S, Se): Two Dimensional Semiconductors for Photocatalytic Water Splitting

10.1002/chem.201703683

Crossref journal-article

Wiley

Chemistry – A European Journal (311)

Abstract

AbstractOn grounds of first principles calculations we propose two‐dimensional semiconductors, ultrathin mono‐, bi‐ and trilayers of PdPX (X=S, Se), as photocatalysts with band gaps suitable for harvesting the visible part of the solar spectrum and band edge energies matching the electrochemical potentials required for water splitting reaction. Layered bulk palladium phosphochalcogenides, among them the title compounds, have been known since 1971. The cleavage energy of ≈0.6 J m−2 suggests that single and few layer PdPX can be produced by exfoliation from the bulk phase. PdPX monolayer possesses a moderate band gap of 2.12 (1.97) eV for PdPS (PdPSe) and shows high, albeit anisotropic, carrier motilities. Bandgap (and edge) engineering is possible by applying strain (in the range of 1.5∼2.3 eV), and by varying the number of layers, that is, to 1.95(1.80) eV for the bi‐ and 1.75 (1.62) eV for the trilayer, to 1.70 (1.43) eV in the bulk.

Bibliography

Jing, Y., Ma, Y., Wang, Y., Li, Y., & Heine, T. (2017). Ultrathin Layers of PdPX (X=S, Se): Two Dimensional Semiconductors for Photocatalytic Water Splitting. Chemistry â A European Journal, 23(55), 13612â13616. Portico.

Authors 5

Yu Jing (first)
Yandong Ma (additional)
Yu Wang (additional)
Yafei Li (additional)
Thomas Heine (additional)

References 67 Referenced 80

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Dates

Type	When
Created	8 years ago (Aug. 8, 2017, 9:16 a.m.)
Deposited	1 year, 11 months ago (Sept. 16, 2023, 1:47 a.m.)
Indexed	3 weeks, 1 day ago (Aug. 5, 2025, 8:50 a.m.)
Issued	7 years, 11 months ago (Sept. 5, 2017)
Published	7 years, 11 months ago (Sept. 5, 2017)
Published Online	7 years, 11 months ago (Sept. 5, 2017)
Published Print	7 years, 10 months ago (Oct. 4, 2017)

Funders 3

Deutsche Forschungsgemeinschaft 10.13039/501100001659
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gov (National government)
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gov (National government)
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3. H2020 WISSENSCHAFTSEXZELLENZ- Marie Skłodowska-Curie Maßnahmen
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15. EXCELLENCE SCIENTIFIQUE - Actions Marie Skłodowska-Curie
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National Natural Science Foundation of China 10.13039/501100001809
Region: Asia
gov (National government)
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2. Natural Science Foundation of China
3. National Science Foundation of China
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7. National Nature Science Foundation of China
8. Guójiā Zìrán Kēxué Jījīn Wěiyuánhuì
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BibTeX

@article{Jing_2017, title={Ultrathin Layers of PdPX (X=S, Se): Two Dimensional Semiconductors for Photocatalytic Water Splitting}, volume={23}, ISSN={1521-3765}, url={http://dx.doi.org/10.1002/chem.201703683}, DOI={10.1002/chem.201703683}, number={55}, journal={Chemistry – A European Journal}, publisher={Wiley}, author={Jing, Yu and Ma, Yandong and Wang, Yu and Li, Yafei and Heine, Thomas}, year={2017}, month=sep, pages={13612–13616} }

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