Two-dimensional penta-like PdPSe with a puckered pentagonal structure: a first-principles study

Bafekry, A.; Fadlallah, Mohamed M.; Faraji, Mehrdad; Shafique, Aamir; Jappor, Hamad Rahman; Sarsari, I. Abdolhosseini; Ang, Yee Sin; Ghergherehchi, Mitra

doi:10.1039/d1cp04328e

Cited by 61 publications

(45 citation statements)

References 74 publications

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“…Our calculated lattice constants for the α phase were a = 5.86 Å and b = 5.79 Å, exactly matching the previously reported values. 16 The entire thickness, T 1 , of the α phase was 4.41 Å, while the sublayer distance, T 2 , was 2.17 Å. The larger T 2 of the β phase is understandable because the direct stacking generated a higher degree of Coulomb repulsion between the same atoms in two sublayers, as has commonly been observed in other 2D materials.…”

Section: Resultsmentioning

confidence: 72%

“…The penta-PdPSe and penta-PdPS consist of two sublayers, an uncommon arrangement in nature that leads to unusual electronic and optical properties. [13][14][15][16] Recently, Dabsamut et al 17 reported two polymorphs of penta-NiPS (a and b phase) based on first-principle calculations. The a phase of penta-NiPS has a structure similar to the successfully synthesized penta-PdPSe, whereas the b phase of penta-NiPS was newly introduced in that work.…”

Section: Introductionmentioning

confidence: 99%

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

Dabsamut

Chatratin

Thanasarnsurapong

et al. 2023

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 72%

Section: Introductionmentioning

confidence: 99%

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

Dabsamut

Chatratin

Thanasarnsurapong

et al. 2023

Phys. Chem. Chem. Phys.

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“…Later on, the penta-PdPSe with intrinsic in-plane anisotropy has been experimentally synthesized . This material is made up from two PdPSe sublayers, which are uncommon in nature, leading to unusual electronic and optical properties. , Nevertheless, the penta-PdPSe is the closely related member of the binary penta-PdSe 2 , which can be readily synthesized via mechanical exfoliation from bulk crystals . It has been experimentally demonstrated that the penta-PdSe 2 -based field-effect transistors (FETs) exhibited band gap tunability and high electron mobility .…”

Section: Introductionmentioning

confidence: 99%

Two-Dimensional Penta-NiPS Sheets: Two Stable Polymorphs

et al. 2022

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The 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 a = 208 N m–1 and E b = 178 N m–1 for the α phase and E a = 184 N m–1 and E b = 140 N m–1 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.

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“…11 This material is made up from two PdPSe sublayers which are uncommon in nature, leading to unusual electronic and optical properties. 12,13 Nevertheless, penta-PdPSe is the closely related member of the binary penta-PdSe 2 which can be readily synthesized via mechanical exfoliation from bulk crystals. 14 It has been experimentally demonstrated that the penta-PdSe 2 based field-effect transistors (FETs) exhibited band gap tunability and high electron mobility.…”

Section: Introductionmentioning

confidence: 99%

Two-dimensional Penta-NiPS Sheets: Two Stable Polymorphs

Dabsamut¹,

Thanasarnsurapong²,

Chatratin³

et al. 2022

Preprint

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The 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 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 a = 208 Nm −1 and E b = 178 Nm −1 for the α phase and E a = 184 Nm −1 and E b = 140 Nm −1 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 the wide band gap semiconductors with an indirect band gap of 2.35 eV for α phase, and 2.20 eV for β phase.

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Two-dimensional penta-like PdPSe with a puckered pentagonal structure: a first-principles study

Abstract: Low-symmetry Penta-PdPSe with intrinsic in-plane anisotropy synthesized successfully [P. Li et al., \textit{Adv. Mater.}, 2102541 (2021)]. Motivated by this experimental discovery, we investigate the structural, mechanical, electronic, optical and thermoelectric...

Cited by 61 publications

References 74 publications

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

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

Two-Dimensional Penta-NiPS Sheets: Two Stable Polymorphs

Two-dimensional Penta-NiPS Sheets: Two Stable Polymorphs

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