First-principles study of new X-graphene and Y-graphene polymorphs generated by the two stage strategy

Two potentially new, 2D-graphene-like materials have been generated by the two stage searching strategy combining molecular and ab initio approach. The two candidates obtained from the evolutionary based algorithm and molecular calculations were then in depth analysed using first-principles Density Functional Theory from the mechanical, structural, phonon and electronic properties point of view. Both proposed polymorphs of graphene (oP8-P2mm) are mechanically and dynamically stable and can be metallic-like. (C) 2017 Elsevier B.V. All rights reserved.