Many-Body Quantum Calculations for Graphyne for Electronic Devices

TL;DR

This paper explores the electronic properties of graphyne allotropes using advanced many-body quantum calculations, revealing potential for electronic device applications due to their bandgap features.

Contribution

It introduces ab initio many-body quantum calculations to analyze graphyne's electronic structure, highlighting its potential in electronic switching devices.

Findings

Identification of valence and conduction band regions in graphyne

Density of states and bandstructure diagrams for graphyne-1 and graphyne-2

Evidence of an apparent bandgap in specific graphyne allotropes

Abstract

Moving beyond traditional 2D materials is now desirable to have switching capabilities (e.g., transistors). Here we propose using graphyne because, as we will show in this letter, obtaining regions of the electronic bandstructure which act as valence and conduction bands, with an apparent bandgap, is found. Here for particular allotropes of graphyne, density of states (DOS) and electronic bandstructure diagrams with E(k) vs k are found for the graphyne allotropes graphyne-1 and graphyne-2 having, respectively, one and two triple C-C carbon-carbon bonds between adjoining benzene rings. The ab initio many-body quantum calculations were performed using both local density approximation (LDA) and generalized gradient approximation (GGA) for density functional theory (DFT).