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

作者：Mazdziarz Marcin; Mrozek Adam; Kus Waclaw; Burczynski Tadeusz

来源：Materials, 2018, 11(3): 432.

DOI：10.3390/ma11030432

• carbon
• graphene
• graphyne
• ab initio calculations
• Semiconductors

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.

• 出版日期2018-3