不同的半导体之间以及金属和半导体之间形成的异质接触界面，对器件的电学和光电性质有重要的影响，是半导体器件设计必须考虑的重要问题之一。目前在二维原子薄膜异质材料的有关性质的探讨中，研究多局限于二维材料各成分的尺寸和浓度效应，而界面结构细节对于材料的电学和力学性质影响的研究则较为欠缺。事实上，在将来二维原子薄膜电路和器件中，各成分之间的异质界面对体系性质有非常重要的影响。因此，我们通过第一性原理方法，将从设计二维原子薄膜材料石墨烯/六角氮化硼不同的异质界面出发,研究缺陷存在时异质界面的热力学稳定性,以及对材料电子结构、力学与输运性质的影响。在此基础上，结合已有的二维材料中同质界面效应认识，初步建立从三维材料中二维界面的电子气模型向二维材料中一维界面转换的物理图像。通过本项目研究，为二维异质材料的实验研究提供理论指导，为基于二维材料的光电器件设计提供切实的理论支持。

The interfaces in the heterostructure composed of different semiconductors or metal and semiconductor have important influence on the electronic and photoelectric properties of the devices, which is one of the essential problems in designing semiconductor devices. The studies on the two-dimensional atomic thickness materials mainly focused on the domain size and components density effections. However, the effect of interface details on the electronic and mechanics properties has been neglected largely. Actually, the interface between the different components plays an important role in the future two-dimensional integrated circuits and devices. Thus, we carry out the first-principle studies on the thermodynamics stability of different interface of graphene/h-BN heterostructure, and then, investigate the interface effects on the electronic structure, transport and mechanics properties. Finally, we try to build the initial physics picture of the one-dimensional interface in two-dimensional atomic thickness materials from that of the two-dimensional interface in the body materials. The present project is supposed to provide the theoretical guidance to experimental studies and future design of two-dimensional heterostructure materials based photoelectric device.