Puckered Penta-like PdPX (X = O, S, Te) Semiconducting Nanosheets: First-Principles Study of the Mechanical, Electro-Optical, and Photocatalytic Properties

Asadollah Bafekry; Mohamed M Fadlallah; Mehrdad Faraji; Nguyen N Hieu; Hamad R Jappor; Catherine Stampfl; Yee Sin Ang; Mitra Ghergherehchi

doi:10.1021/acsami.1c23988

Puckered Penta-like PdPX (X = O, S, Te) Semiconducting Nanosheets: First-Principles Study of the Mechanical, Electro-Optical, and Photocatalytic Properties

ACS Appl Mater Interfaces. 2022 May 11;14(18):21577-21584. doi: 10.1021/acsami.1c23988. Epub 2022 Apr 26.

Authors

Asadollah Bafekry¹, Mohamed M Fadlallah², Mehrdad Faraji³, Nguyen N Hieu⁴, Hamad R Jappor⁵, Catherine Stampfl⁶, Yee Sin Ang⁷, Mitra Ghergherehchi⁸

Affiliations

¹ Department of Physics, University of Guilan, 41335-1914 Rasht, Iran.
² Department of Physics, Faculty of Science, Benha University, 13518 Benha, Egypt.
³ Micro and Nanotechnology Graduate Program, TOBB University of Economics and Technology, Sogutozu Caddesi No 43 Sogutozu 06560, Ankara, Turkey.
⁴ Institute of Research and Development, Duy Tan University, Da Nang 550000, Viet Nam.
⁵ Department of Physics, College of Education for Pure Sciences, University of Babylon, Hilla 00000, Iraq.
⁶ School of Physics, The University of Sydney, Camperdown, New South Wales 2006, Australia.
⁷ Science, Mathematics and Technology (SMT) Cluster, Singapore University of Technology and Design, Singapore 487372.
⁸ Department of Electrical and Computer Engineering, Sungkyunkwan University, 16419 Suwon, South Korea.

PMID: 35471020
DOI: 10.1021/acsami.1c23988

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.

Keywords: PdPX (X = O, S Te) nanosheets; electro-optical properties; first-principles study; photocatalytic properties; puckered penta-like structures.