Group-IV Pentaoctite: A New 2D Material Family

• Published in: Physica scripta 2024-11
• Main Authors: Kegler, Vanessa D., de Oliveira, Igor Saulo Santos, de Andrade Deus, Dominike Pacine, Nunes, Ricardo Wagner, Pereira, Teldo Anderson da Silva, Lima, Erika Nascimento
• Format: Article
• Language: English
• ISSN: 0031-8949; 1402-4896
• DOI: 10.1088/1402-4896/ad9782

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 PO-C monolayers exhibit 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 and metallic behavior for PO-Si, while PO-Ge and PO-Sn possess narrow band gaps, positioning them as promising candi- dates for semiconductor applications. Additionally, PO-C exhibits potential as an efficient catalyst for the hydrogen evolution reaction (HER), with strain engineering further enhancing its catalytic performance. These findings suggest a wide range of technological applications, from nanoelectronics and nanomechanics to metal-free catalysis in sustainable energy production.