Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.11851/8679
Title: Ab-initio-driven prediction of puckered penta-like PdPSeX (X=O, S, Te) Janus monolayers: Study on the electronic, optical, mechanical and photocatalytic properties
Authors: Bafekry, A.
Faraji, M.
Fadlallah, Mohamed M.
Jappor, H. R.
Hieu, N. N.
Ghergherehchi, M.
Gogova, D.
Keywords: 2D materials
Puckered penta-like structure
PdPSeX (X=O S Te)
Janus monolayers
Electro-optical and mechanical properties
Photocatalytic properties
Ab-initio-driven prediction
Pdse2
Stability
Palladium
Strain
Layers
Issue Date: 2022
Publisher: Elsevier
Source: Bafekry, A., Faraji, M., Fadlallah, M. M., Jappor, H. R., Hieu, N. N., Ghergherehchi, M., & Gogova, D. (2022). Ab-initio-driven prediction of puckered penta-like PdPSeX (XO, S, Te) Janus monolayers: Study on the electronic, optical, mechanical and photocatalytic properties. Applied Surface Science, 582, 152356.
Abstract: A systematic investigation of the structural, mechanical, electronic, and optical properties of puckered penta-like PdPSeX (X=O, S and Te) Janus monolayers has been performed by means of the plane wave density functional theory. It is confirmed that the pentagonal PdPSeX monolayers are dynamically and mechanical stable by means of analysis of their phonon dispersion curves and the Born condition under harmonic approximation, respectively. The PdPSeX Janus monolayers are disclosed as brittle two-dimensional materials (2DMs). The PBE (HSE06)-based calculations exhibit they are indirect semiconductors with bandgap values of 0.65 (1.44) eV, 1.20 (2.02) eV, and 0.98 (1.70) eV for PbPSeO, PbPSeS, and PbPSeTe monolayer, sequentially. The computational results demonstrate the PdPSeTe monolayer as the best suited candidate for visible light absorption and photocatalytic water splitting within the considered pentagonal PdPSeX monolayers. Our ab-initio-based outcomes provide an insight into the fundamental properties of the penta-like PdPSeX Janus structures and surely would motivate further experimental and theoretical studies to reveal the full application potential of this new type of 2DMs.
URI: https://doi.org/10.1016/j.apsusc.2021.152356
https://hdl.handle.net/20.500.11851/8679
ISSN: 0169-4332
1873-5584
Appears in Collections:Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü / Department of Material Science & Nanotechnology Engineering
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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