Carbosilicene and germasilicene: Two 2D materials with excellent structural, electronic and optical properties

TL;DR

This study uses first-principles calculations to explore two novel 2D materials, carbosilicene and germasilicene, revealing their unique structural, electronic, and optical properties and potential applications in nanoelectronics.

Contribution

It introduces two new silicene-like 2D materials with tunable properties and demonstrates their potential for electronic and optical device applications.

Findings

CSi7 has a 0.25 eV indirect band gap and is semiconducting.

GeSi7 is a semimetal with high dielectric constant.

Strain can convert CSi7 from semiconductor to metal.

Abstract

Using first principle calculations, we study the structural, optical and electronic properties of two-dimensional silicene-like structures of CSi7 (carbosilicene) and GeSi7 (germasilicene) monolayers. We show that both CSi7 and GeSi7 monolayers have different buckling that promises a new way to control the buckling in silicene-like structures. Carbon impurity decreases the silicene buckling, whereas germanium impurity increases it. The CSi7 has semiconducting properties with 0.25 eV indirect band gap, but GeSi7 is a semimetal. Also, under uniaxial tensile strain, the semiconducting properties of CSi7 convert to metallic properties which shows that CSi7 can be used in straintronic devices such as strain sensor and strain switch. There is no important response for GeSi7 under strain. The GeSi7 has higher dielectric constant relative to CSi7, silicene and graphene and it can be used as a 2D-material in high performance capacitors. Calculation of cohesive and formation energies show that CSi7 is more stable than GeSi7. Furthermore, we investigate the optical properties of these new materials and we show that CSi7 and GeSi7 can significantly increase the light absorption of silicene. The obtained results can pave a new route for tuning the electronic and optical properties of silicene like structures for different applications in nanoelectronic devices.