First principles quantum calculations for graphyne for electronic devices

Moving beyond traditional 2D materials is now desirable in order to have switching capabilities (e.g., transistors). Here we propose using gamma graphyne-n because, as shown in this paper, obtaining regions of the electronic band structure which act as valence and conduction bands, with an apparent bandgap, are found. Electron spatial density and electronic band structures with epsilon(k) vs. k are calculated for graphyne-1 and graphyne-2 having respectively, one and two triple C-C carbon-carbon bonds between adjoining benzene rings; such side by side comparisons never before done. The ab initio quantum calculations were performed using both the local density approximation (LDA) and the generalized gradient approximation (GGA) for density functional theory (DFT).

Automated summary

In this paper, the use of gamma graphyne-n is proposed to achieve regions of the electronic band structure with an apparent bandgap. Comparisons between graphyne-1 and graphyne-2 in terms of electron spatial density and electronic band structures have been conducted for the first time. Ab initio quantum calculations were performed using both LDA and GGA for DFT.