Alloyed surfaces: New substrates for graphene growth

We report a systematic ab-initio density functional theory investigation of Ni(111) surface alloyed with elements of group IV (Si, Ge and Sn), demonstrating the possibility to use it to grow high quality graphene. Ni(111) surface represents an ideal substrate for graphene, due to its catalytic properties and perfect matching with the graphene lattice constant. However, Dirac bands of graphene growth on Ni(111) are completely destroyed due to the strong hybridization between carbon p(z) and Ni d orbitals. Group IV atoms, namely Si, Ge and Sn, once deposited on Ni(111) surface, form an ordered alloyed surface with root 3 x root 3-R30 degrees reconstruction. We demonstrate that, at variance with the pure Ni(111) surface, alloyed surfaces effectively decouple graphene from the substrate, resulting untrained due to the nearly perfect lattice matching and preserves linear Dirac bands without the strong hybridization with Ni d states. The proposed surfaces can be prepared before graphene growth without resorting on post-growth processes which necessarily alter the electronic and structural properties of graphene. (C) 2017 Elsevier B.V. All rights reserved.