Group-IV graphene- and graphane-like nanosheets

TL;DR

This study uses first principles calculations to analyze the stability and electronic properties of group-IV graphene-like and graphane-like nanosheets, highlighting the stability of fluorinated variants and their potential for nanodevice integration.

Contribution

It provides a comprehensive first principles analysis of the structural and electronic properties of group-IV graphene-like and graphane-like nanosheets, including stability assessments and property modifications due to functionalization.

Findings

Fluorinated graphane-like sheets are highly stable and easily synthesized.

Hydrogenation and fluorination alter the properties of graphene-like sheets.

Interatomic distances in these sheets match crystalline counterparts, aiding device integration.

Abstract

We performed a first principles investigation on the structural and electronic properties of group-IV (C, SiC, Si, Ge, and Sn) graphene-like sheets in flat and buckled configurations and the respective hydrogenated or fluorinated graphane-like ones. The analysis on the energetics, associated with the formation of those structures, showed that fluorinated graphane-like sheets are very stable, and should be easily synthesized in laboratory. We also studied the changes on the properties of the graphene-like sheets, as result of hydrogenation or fluorination. The interatomic distances in those graphane-like sheets are consistent with the respective crystalline ones, a property that may facilitate integration of those sheets within three-dimensional nanodevices.