With the continuous development of information and technology, core components are developing rapidly toward faster running speed, lower energy consumption, and smaller size. Due to the quantum confinement effect, the continuous reduction of size makes materials and devices exhibit many exotic properties that are different from the properties of traditional three-dimensional materials. At an atomic scale level, structure and physical properties, accurately synthesizing, characterizing of materials, property regulation, and manufacturing of electronic devices with good performance all play important roles in developing the electronic devices and relevant applications in the future. Theoretical calculation can efficiently predict the geometric structure, physical properties and interface effects with low consumption but high accuracy. It is an indispensable research means of atomic level manufacturing technology. In this paper, we review the recent progress of two-dimensional materials from the theoretical perspective. This review is divided into three parts, i.e. two-dimensional layered materials, two-dimensional non-layered materials, and two-dimensional heterostructures. Finally, we draw some conclusions and suggest some areas for future investigation.