Journal
ACS APPLIED MATERIALS & INTERFACES
Volume 14, Issue 18, Pages 21577-21584Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsami.1c23988
Keywords
puckered penta-like structures; PdPX (X = O, S Te) nanosheets; first-principles study; electro-optical properties; photocatalytic properties
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The atomic, electronic, optical, and mechanical properties of penta-like two-dimensional PdPX (X = O, S, Te) nanosheets were investigated. All three PdPX nanosheets showed dynamic and mechanical stability. PdPX nanosheets exhibited semiconducting characteristics, with PdPTe being the best material for visible-light photocatalytic water splitting.
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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