An Ab-initio Investigation on the Electronic Structure of Li-substituted Graphene: Li2C6 Hetero-structure

Graphene is a fascinating material due to its unique properties. Recently, occurrence of superconductivity has been reported in graphene on intercalating or decorating it with lithium atoms. In view of complexities involved in preparation and usage of such systems, Li- substituted graphene seems to provide a better alternative. In this paper, electronic structure of lithium substituted graphene has been investigated for 25 atomic% of lithium substituted at carbon sites, i.e., for Li₂C₆ hetero-structure. Density of states N(0) at Fermi level is determined, which is one of the factors responsible for enhancement of electron-phonon coupling (λ) and hence of the transition temperature (T_c) of the material. The deformation potential due to Li atoms and large value of N(0) favour development of superconducting phase in this material.