▎ 摘　　要

Graphene-based devices have initiated unprecedented breakthrough in nanoelectronics. Due to its intrinsic ultrathin 2-D nature, the unique structural, mechanical, electronic, optical, and magnetic properties of graphene are found to be extremely dependent on its substrate material. For the synthesis of graphene with pretailored features or fabrication of graphene-based device with tunable functionality, understanding of the graphene interfaces with other materials are of pivotal importance. Density-functional theory (DFT) computations have been proved to be a powerful tool in investigating the interface properties of graphene-crystalline solids and to subsequently correlate the experimental findings with underlying mechanisms, as well as to explore their potential applications. This paper presents a comprehensive review on utility of DFT-based analysis for graphene interfaces/heterostructures with other crystalline solid materials including metals, semiconductors, and insulators. DFT computational efforts to choose the appropriate material for substrate catalyst, probe, and electrode in graphene synthesis/graphene-based nanodevice design have been critically reviewed including the investigation of different combination of complex interfaces as well as unconventional materials. Salient features, advantages, and constraints of the approach have also been summarized.