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

M Mazdziarz and A Mrozek and W Kus and T Burczynski, MATERIALS, 11, 432 (2018).

DOI: 10.3390/ma11030432

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.

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