2020/12/07 by Xianwei Sha, Clifford M. Krowne, Sha, Xianwei +1
Engineering · Materials Science · Physics and Astronomy · #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Graphene research and applications #Materials Science (cond-mat.mtrl-sci) #Photonic Crystals and Applications #Surface Chemistry and Catalysis
paper · pdf · doi:10.48550/arxiv.2012.07958
openalex publication_date 2020/12/07 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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).