Cp-Graphyne: A Low-Energy Graphyne Polymorph with Double Distorted Dirac Points.

ABSTRACT: In the present investigation, we have proposed a novel form of two-dimensional (2D) carbon allotropes with the aid of first-principle density functional theory-based calculations. The carbon polymorph is mainly composed of carbon pentagons (cp) and acetylenic linkers and hence named cp-graphyne. This 2D material is energetically more preferable than the rest of the semimetals of graphyne family, including graphdiyne monolayer. Close inspection of lattice dynamics and thermal and mechanical properties demonstrates the excellent dynamic, thermal, and mechanical stabilities of cp-graphyne. Interestingly, cp-graphyne exhibits a semimetallic nature and possesses double distorted Dirac points in the electronic band spectrum. The Fermi velocities (v _f) of cp-graphyne are highly

SUBMITTER: Nulakani NVR 

PROVIDER: S-EPMC6645104 | biostudies-literature | 2017 Oct

REPOSITORIES: biostudies-literature