▎ 摘　　要

Graphene has promised many novel applications in nanoscale electronics and sustainable energy due to its novel electronic properties. Computational, exploration of electronic functionally and how it varies with architecture and doping presently runs ahead of experimental synthesis yet provides insights into types of structures that may prove profitable for targeted experimental synthesis and characterization. We present here a summary of our understanding on the important aspects of dimension, band gap, defect, and interfacial engineering of graphene based on state-of-the art ab initio approaches, Some most recent experimental achievement relevant for future theoretical exploration are also covered.