A new two-dimensional semiconducting carbon allotrope with direct band gap: a first-principles prediction

Abstract

Two-dimensional (2D) carbon materials with an appropriate band gap play important roles in the various electronics fields. Here, based on first-principles calculations, we predict a new 2D carbon allotrope containing 32 atoms, consists of pentagonal, hexagonal, octagonal and decagonal rings. This new allotrope is named as Po-C32, which possesses P4/MMM symmetry with a tetragonal lattice and has a vertical distance of 2.22 Å between the uppermost and undermost atoms. The cohesive energy, phonon band structure, ab initio molecular dynamics simulations and elastic constants fitting confirm Po-C32 has high stabilities. The fitted in-plane Young’s modulus and Poisson’s ratio along a and b directions are Y a = Y b = 244 N m−1 and v a = v b = 0.14, respectively, exhibiting the same mechanical properties along a and b directions. Interestingly, Po-C32 is a semiconductor with a direct band gap of 2.05 eV, comparable to that of phosphorene, exhibiting great potential in nanoelectronics. Moreover, two stable derivative allotropes are also predicted based on Po-C32. Po-C24-3D is an indirect narrow band gap (1.02 eV) semiconductor, while Po-C32-3D possesses a wider indirect band gap of 3.90 eV, which can be also applied in optoelectronic device.