Fluorographynes: Stability, Structural and Electronic Properties

TL;DR

This study uses DFT calculations to explore the stability, structure, and electronic properties of fluorographynes with varying fluorine content, revealing how their properties depend on F/C stoichiometry.

Contribution

It introduces a systematic analysis of fluorographynes with different fluorine ratios, highlighting their stability and electronic behavior based on stoichiometry.

Findings

Stability varies with F/C ratio.

Electronic properties depend on fluorination level.

Structural trends correlate with fluorine content.

Abstract

The presence in the graphyne sheets of a variable amount of sp2/sp1 atoms, which can be transformed into sp3-like atoms by covalent binding with one or two fluorine atoms, respectively, allows one to assume the formation of fulorinated graphynes (fluorographynes) with variable F/C stoichiometry. Here, employing DFT band structure calculations, we examine a series of fluorographynes, and the trends in their stability, structural and electronic properties have been discussed as depending on their stoichiometry: from C2F3 (F/C= 1.5) to C4F7 (F/C= 1.75).