Group-IV pentaoctite: a new 2D material family

This study investigates the structural, mechanical, and electronic properties of novel two-dimensional (2D) pentaoctite (PO) monolayers composed of group-IV elements (PO-C, PO-Si, PO-Ge, and PO-Sn) using first-principles calculations. Stability is explored through phonon spectra and ab initio molecu...

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Veröffentlicht in:Physica scripta 2025-01, Vol.100 (1), p.15961
Hauptverfasser: Kegler, Vanessa D, de Oliveira, Igor S S, Pacine, Dominike, Nunes, Ricardo W, Pereira, Teldo A S, Lima, Erika N
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Sprache:eng
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Zusammenfassung:This study investigates the structural, mechanical, and electronic properties of novel two-dimensional (2D) pentaoctite (PO) monolayers composed of group-IV elements (PO-C, PO-Si, PO-Ge, and PO-Sn) using first-principles calculations. Stability is explored through phonon spectra and ab initio molecular dynamics simulations, confirming that all proposed structures are dynamically and thermally stable. Mechanical analysis shows that the PO-C monolayer exhibits exceptional rigidity, while the others demonstrate greater flexibility, making them suitable for applications in foldable materials. The electronic properties show semimetallic behavior for PO-C, while PO-Si, PO-Ge, and PO-Sn possess narrow band gaps, positioning them as promising candidates for semiconductor applications. Additionally, PO-C, PO-Si, and PO-Ge exhibit potential as an efficient catalyst for the hydrogen evolution reaction (HER). These findings suggest a wide range of technological applications, from nanoelectronics and nanomechanics to metal-free catalysis in sustainable energy production.
ISSN:0031-8949
1402-4896
DOI:10.1088/1402-4896/ad9782