journal article·2022-05-11

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

ACS Applied Materials & Interfaces· Volume 14· Issue 18
Publisher page

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.
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Research context

OpenAlex topics: 2D Materials and Applications · MXene and MAX Phase Materials · ZnO doping and properties

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Affiliations

Department of Physics, University of Guilan, 41335-1914 Rasht, Iran

Department of Physics, Faculty of Science, Benha University, 13518 Benha, Egypt

Micro and Nanotechnology Graduate Program, TOBB University of Economics and Technology, Sogutozu Caddesi No 43 Sogutozu 06560, Ankara, Turkey

Institute of Research and Development, Duy Tan University, Da Nang 550000, Viet Nam

Department of Physics, College of Education for Pure Sciences, University of Babylon, Hilla 00000, Iraq

School of Physics, The University of Sydney, Camperdown, New South Wales 2006, Australia

Science, Mathematics and Technology (SMT) Cluster, Singapore University of Technology and Design, Singapore 487372

Department of Electrical and Computer Engineering, Sungkyunkwan University, 16419 Suwon, South Korea

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