Ab-initio-driven prediction of puckered penta-like PdPSeX (X=O, S, Te) Janus monolayers: Study on the electronic, optical, mechanical and photocatalytic properties

Ab-initio-driven prediction of puckered penta-like PdPSeX (X=O, S, Te) Janus monolayers : Study on the electronic, optical, mechanical and photocatalytic properties

Funding Agencies|National Research Foundation of Korea - Korean governmentNational Research Foundation of KoreaKorean Government [NRF-2015M2B2A4033123]; TUBITAK ULAKBIMTurkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK)
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.

NATURVETENSKAP Fysik Den kondenserade materiens fysik hsv//swe
NATURAL SCIENCES Physical Sciences Condensed Matter Physics hsv//eng
2D materials; Puckered penta-like structure; PdPSeX (X=O S Te); Janus monolayers; Electro-optical and mechanical properties; Photocatalytic properties; Ab-initio-driven prediction

Faraji, M.TOBB Univ Econ & Technol, Turkey (author)
Fadlallah, Mohamed M.Benha Univ, Egypt (author)
Jappor, H. R.Univ Babylon, Iraq (author)
Hieu, N. N.Duy Tan Univ, Vietnam; Duy Tan Univ, Vietnam (author)
Ghergherehchi, M.Sungkyunkwan Univ, South Korea (author)
Gogova-Petrova, DanielaLinköpings universitet,Halvledarmaterial,Tekniska fakulteten(Swepub:liu)dango64 (author)
Univ Guilan, Iran; Islamic Azad Univ, IranTOBB Univ Econ & Technol, Turkey (creator_code:org_t)

By the author/editor: Bafekry, A.; Faraji, M.; Fadlallah, Moham ...; Jappor, H. R.; Hieu, N. N.; Ghergherehchi, M ...; show more...; Gogova-Petrova, ...; show less...

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NATURAL SCIENCES: NATURAL SCIENCES; and Physical Science ...; and Condensed Matter ...

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