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Title: Puckered Penta-like PdPX (X = O, S, Te) Semiconducting Nanosheets: First-Principles Study of the Mechanical, Electro-Optical, and Photocatalytic Properties
Authors: Bafekry A.
Fadlallah M.M.
Faraji, Mehrdad
Hieu N.N.
Jappor H.R.
Stampfl C.
Ang Y.S.
Keywords: electro-optical properties
first-principles study
PdPX (X = O, S Te) nanosheets
photocatalytic properties
puckered penta-like structures
Density (specific gravity)
Density functional theory
Energy gap
Mechanical stability
Optical properties
Palladium compounds
Stability criteria
Density-functional theory calculations
Electrooptical properties
First-principle study
Optical and mechanical properties
PdPX (X = O, S te) nanosheet
Phonon dispersions
Photocatalytic property
Puckered penta-like structure
Issue Date: 2021
Publisher: American Chemical Society
Source: Bafekry, A., Fadlallah, M. M., Faraji, M., Hieu, N. N., Jappor, H. R., Stampfl, C., ... & Ghergherehchi, M. (2022). Puckered Penta-like PdPX (X= O, S, Te) Semiconducting Nanosheets: First-Principles Study of the Mechanical, Electro-Optical, and Photocatalytic Properties. ACS Applied Materials & Interfaces.
Abstract: The atomic, electronic, optical, and mechanical properties of penta-like two-dimensional PdPX (X = O, S, Te) nanosheets have been systematically investigated using density functional theory calculations. All three PdPX nanosheets exhibit dynamic and mechanical stability on the basis of an analysis of phonon dispersions and the Born criteria, respectively. The PdPX monolayers are found to be brittle structures. Our calculations demonstrate that the PdPX nanosheets exhibit semiconducting characteristics with indirect band gaps of 0.93 (1.99), 1.34 (2.11), and 0.74 (1.51) eV for X = O, S, Te, respectively, using the PBE (HSE06) functional, where PdPTe is the best material for visible-light photocatalytic water splitting. Our findings give important basic characteristics of penta-like two-dimensional PdPX materials and should motivate further theoretical and experimental investigations of these interesting materials. ©
ISSN: 1944-8244
Appears in Collections:Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü / Department of Material Science & Nanotechnology Engineering
PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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