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Theoretically proposed stable polymorph of two-dimensional pentagonal β-PdPSe
Author(s)
Dabsamut, Klichchupong
Chatratin, Intuon
Thanasarnsurapong, Thanasee
Boonchun, Adisak
Date Issued
January 4, 2023
Type
Article
Abstract
The theoretical discovery of new and stable 2D penta materials based on first-principles calculations has stimulated technological advances due to the anticipated exotic properties of such structures, which include the α and β phases of penta-NiPS. Inspired by the similarity between the theoretically proposed penta-NiPS and the experimentally synthesized (α phase) of penta-PdPSe, we propose herein the β phase of penta-PdPSe as a new penta-2D material. Comprehensive analyses indicated that β phase penta-PdPSe is thermodynamically, dynamically, mechanically, and thermally stable, similar to its NiPS analogue. It was found that β penta-PdPSe is a wide band gap semiconductor with an indirect band gap of 1.58 eV, significantly lower than 2.15 eV for the α phase. Moreover, the two polymorphs of penta-PdPSe are soft materials with 2D Young's modului of Ea = 151 N m−1 and Eb = 123 N m−1 for the β phase, compared with Ea = 155 N m−1 and Eb = 113 N m−1 for the α phase. The calculated absorption coefficient showed that β phase penta-PdPSe is acceptable for electronic and optical nanodevices.
Citation
Physical Chemistry Chemical Physics, 25(5), 3815-3819, 2023