Scientific Reports (Aug 2024)

Computational insights into popsilicene as a new planar silicon allotrope composed of 5–8–5 rings

  • K. A. L. Lima,
  • D. A. da Silva,
  • F. L. L. Mendonça,
  • R. Gargano,
  • L. A. Ribeiro Junior

DOI
https://doi.org/10.1038/s41598-024-69788-4
Journal volume & issue
Vol. 14, no. 1
pp. 1 – 8

Abstract

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Abstract Silicon-based two-dimensional (2D) materials have garnered significant attention due to their unique properties and potential applications in electronics, optoelectronics, and other advanced technologies. Here, we present a comprehensive investigation of a novel silicon allotrope, Popsilicene (Pop-Si), derived from the structure of Popgraphene. Using density functional theory and ab initio molecular dynamics simulations, we explore the thermal stability, mechanical and electronic properties, and optical characteristics of Pop-Si. Our results demonstrate that Pop-Si exhibits good thermal stability at 1000 K. Electronic structure calculations reveal that Pop-Si is metallic, with a high density of states at the Fermi level. Furthermore, our analysis of the optical properties indicates that Pop-Si has pronounced UV–Vis optical activity, making it a promising candidate for optoelectronic devices. Mechanical property assessments show that Pop-Si has Young’s modulus ranging from 10 to 92 GPa and a Poisson’s ratio of 0.95. These results combined suggest its potential for practical applications.

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