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

A potentially new, single-atom thick semiconducting 2D--like material, called , 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 (-P1m1) is mechanically, dynamically, and thermally stable and can achieve semiconducting with a direct band gap of 0.829 eV.