Theoretically proposed stable polymorph of two-dimensional pentagonal β-PdPSe

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dc.contributor.authorDabsamut, Klichchupong
dc.contributor.authorChatratin, Intuon
dc.contributor.authorThanasarnsurapong, Thanasee
dc.contributor.authorMaluangnont, Tosapol
dc.contributor.authorBoonchun, Adisak
dc.date.accessioned2026-08-06T10:40:43Z
dc.date.available2026-08-06T10:40:43Z
dc.date.issued2023-01-04
dc.description.abstractThe 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 E<inf>a</inf> = 151 N m<sup>−1</sup> and E<inf>b</inf> = 123 N m<sup>−1</sup> for the β phase, compared with E<inf>a</inf> = 155 N m<sup>−1</sup> and E<inf>b</inf> = 113 N m<sup>−1</sup> for the α phase. The calculated absorption coefficient showed that β phase penta-PdPSe is acceptable for electronic and optical nanodevices.
dc.identifier.citationPhysical Chemistry Chemical Physics, 25(5), 3815-3819, 2023
dc.identifier.doi10.1039/d2cp04864g
dc.identifier.issn14639076
dc.identifier.other2-s2.0-85147235603
dc.identifier.urihttps://dspace.kmitl.ac.th/handle/123456789/14219
dc.sourcePhysical Chemistry Chemical Physics
dc.titleTheoretically proposed stable polymorph of two-dimensional pentagonal β-PdPSe
dc.typeArticle

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