Hexatetra-Carbon: A Novel Two-Dimensional Semiconductor Allotrope of Carbon.

Employing first-principles calculations based on density functional theory (DFT), we designed a novel two-dimensional (2D) elemental monolayer allotrope of carbon called hexatetra-carbon. In the hexatetra-carbon structure, each carbon atom bonds with its four neighboring atoms in a 2D double layer crystal structure, which is formed by a network of carbon hexagonal prisms. Based on our calculations, it is found that hexatetra-carbon exhibits a good structural stability as confirmed by its rather high calculated cohesive energy -6.86 eV/atom, and the absence of imaginary phonon modes in its phonon dispersion spectra. Moreover, compared with its hexagonal counterpart, i.e., graphene, which is a gapless material, our designed hexatetra-carbon is a semiconductor with an indirect band gap of 2.20 eV. Furthermore, with a deeper look at the hexatetra-carbon, one finds that this novel monolayer may be obtained from bilayer graphene under external mechanical strain conditions. As a semiconductor with a moderate band gap in the visible light range, once synthesized, hexatetra-carbon would show promising applications in new opto-electronics technologies.