A combined experimental and computational study of the Cu/C (sp2) interface
Xin You,
Rui Bao,
Liangqi Zhang,
Xiao Huang,
Jianhong Yi,
Xianghui Hou,
Sanliang Ling
Affiliations
Xin You
Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China
Rui Bao
Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China; State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, China; Advanced Materials Research Group, Faculty of Engineering, University of Nottingham, University Park, Nottingham NG7 2RD, UK
Liangqi Zhang
Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China
Xiao Huang
Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China
Jianhong Yi
Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China; State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, China; Corresponding authors at: Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China.
Xianghui Hou
Advanced Materials Research Group, Faculty of Engineering, University of Nottingham, University Park, Nottingham NG7 2RD, UK; Corresponding authors at: Advanced Materials Research Group, Faculty of Engineering, University of Nottingham, University Park, Nottingham NG7 2RD, UK.
Sanliang Ling
Advanced Materials Research Group, Faculty of Engineering, University of Nottingham, University Park, Nottingham NG7 2RD, UK
Interface optimization is the most important and eternal research issue in preparation of the metal matrix composites (MMCs). For nano sp2-carbon material (NSCM)/metal composites, interfacial precipitates are usually formed intentionally or unintentionally, however, the effect of the interface structure and precipitates on the electron transport properties is still unclear, which is especially important for Cu-based material due to the electronic and electrical applications. In this paper, a series of interface models were constructed based on the transmission electron microscopy (TEM) observation of NSCM/Cu composite and calculated through density functional theory (DFT). The geometric structure, interfacial charge transfer, work function, Bader charges, electron differential density distribution and electronic density of states of Cu/graphene (GR), Cu2O/GR, Cu/Cu2O and Cu/Cu2O/GR interfaces were discussed in detail, we conclude that the Cu2O precipitates at the Cu/GR interface can reduce the average distance and increase the binding energy between Cu and GR. Besides, the formation of Cu2O can improve the electronic transport between Cu2O and copper instead of the weak binding of the Cu and graphene, but Schottky barrier at the interface remains an obstacle need to be overcome. The results can provide reference for the interface design of MMCs and the improvement of the composite properties.
