Anisotropic-Cyclicgraphene: A New Two-Dimensional Semiconducting Carbon Allotrope

Abstract

A potentially new, single-atom thick semiconducting 2D-graphene-like material, called Anisotropic-cyclicgraphene , has been generated by the two stage searching strategy linking molecular and ab initio approach. The candidate was derived from the evolutionary-based algorithm and molecular simulations was then profoundly analysed using first-principles density functional theory from the structural, mechanical, phonon, and electronic properties point of view. The proposed polymorph of graphene (rP16-P1m1) is mechanically, dynamically, and thermally stable and can achieve semiconducting with a direct band gap of 0.829 eV.

Keywords: Semiconductors; ab initio calculations; carbon; graphene; graphyne.

Figure 1

Anisotropic-cyclicgraphene—(a) conventional and (b) primitive cell.

Figure 2

Anisotropic-cyclicgraphene—(a) phonon dispersion and (b) density of phonon states.

Figure 3

Anisotropic-cyclicgraphene—(a) electronic band structure and (b) total and partial density of states (GGA functional). The Fermi level ${\mathrm{E}}_F$ is set to 0.

Figure 4

Anisotropic-cyclicgraphene—(a) electronic band structure and (b) total and partial density of states (HSE06 functional). The Fermi level ${\mathrm{E}}_F$ is set to 0.

Figure 5

Anisotropic-cyclicgraphene—integrated total and partial density of states—(a) (GGA functional) and (b) (HSE06 functional). The Fermi level ${\mathrm{E}}_F$ is set to 0.

Figure 6

Anisotropic-cyclicgraphene—total energy for 800 K and 900 K.

Figure 7

Anisotropic-cyclicgraphene—snapshots of the structures at 800 K and 900 K after 20 ns.