Two-Dimensional Penta-NiPS Sheets: Two Stable Polymorphs

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dc.contributor.authorDabsamut, Klichchupong
dc.contributor.authorThanasarnsurapong, Thanasee
dc.contributor.authorChatratin, Intuon
dc.contributor.authorMaluangnont, Tosapol
dc.contributor.authorJungthawan, Sirichok
dc.contributor.authorBoonchun, Adisak
dc.date.accessioned2026-08-06T10:38:10Z
dc.date.available2026-08-06T10:38:10Z
dc.date.issued2022-11-17
dc.description.abstractThe discovery of new and stable two-dimensional (2D) materials with exotic properties is essential for technological advancement. Inspired by the recently reported penta-PdPSe, we proposed penta-NiPS as a new member of the penta-2D materials based on first-principles calculations. The penta-NiPS monolayer is stable in two polymorphs including the α phase with an identical structure as penta-PdPSe and the newly proposed β phase with rotated sublayers. Comprehensive analyses indicated that both phases are thermodynamically, dynamically, mechanically, and thermally stable. The penta-NiPS is a soft material with 2D Young's modulus of E<inf>a</inf>= 208 N m<sup>-1</sup>and E<inf>b</inf>= 178 N m<sup>-1</sup>for the α phase and E<inf>a</inf>= 184 N m<sup>-1</sup>and E<inf>b</inf>= 140 N m<sup>-1</sup>for the β phase. Interestingly, the α-penta-NiPS showed nearly zero Poisson's ratios along the in-plane direction, where its dimensions would be maintained when being extended. For electronic application, we demonstrated that penta-NiPS is a wide band gap semiconductor with an indirect band gap of 2.35 eV for the α phase and 2.20 eV for the β phase.
dc.identifier.citationJournal of Physical Chemistry C, 126(45), 19455-19461, 2022
dc.identifier.doi10.1021/acs.jpcc.2c05595
dc.identifier.issn19327447
dc.identifier.other2-s2.0-85141963009
dc.identifier.urihttps://dspace.kmitl.ac.th/handle/123456789/13540
dc.sourceJournal of Physical Chemistry C
dc.titleTwo-Dimensional Penta-NiPS Sheets: Two Stable Polymorphs
dc.typeArticle

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