Many-Body Quantum Calculations for Graphyne for Electronic Devices

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).