o掺杂及空位缺陷对石墨烯-铜复合材料界面结合影响的第一性原理研究

By first principles calculations, we study the effect of the substitutional impurity Co and C/Cu vacancy defect on the interfacial bonding between copper and graphene. The results show that the bonding energy between graphene and Cu is -0.089eV, which implies the weak bonding of the Gr-Cu interface. The bonding energy is -0.43eV when one Cu atom is displaced with Co atom. It shows that Co incorporation can improve the interfacial bonding. For the Gr-Cu interface with C/Cu vacancy defect, Co impurity also improves the interfacial bonding, which is lower than the Gr-Cu interface without C/Cu vacancy defect. Therefore, it is necessary to avoid the forming of C/Cu vacancy defect during preparing the Gr-Cu composite doped by Co. The results provide useful theoretical guidance for the related experimental work.