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

Autor:	Lima, K. A. L., da Silva, D. A., Mendonça, F. L. L., Gargano, R., Ribeiro Junior, L. A.
Předmět:	POISSON'S ratio OPTOELECTRONIC devices MOLECULAR dynamics DENSITY functional theory YOUNG'S modulus FERMI level
Zdroj:	Scientific Reports; 8/15/2024, Vol. 14 Issue 1, p1-8, 8p
Abstrakt:	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. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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