Schottky barrier at graphene/metal oxide interfaces: insight from first-principles calculations.
Anode materials play an important role in determining the performance of lithium ion batteries. In experiment, graphene (GR)/metal oxide (MO) composites possess excellent electrochemical properties and are promising anode materials. Here we perform density functional theory calculations to explore the interfacial interaction between GR and MO. Our result reveals generally weak physical interactions between GR and several MOs (including Cu2O, NiO). The Schottky barrier height (SBH) in these metal/semiconductor heterostructures are computed using the macroscopically averaged electrostatic potential method, and the role of interfacial dipole is discussed. The calculated SBHs below 1 eV suggest low contact resistance; thus these GR/MO composites are favorable anode materials for better lithium ion batteries.
Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Dalian 116024, P. R. China.
Kai
K
Cheng
Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Dalian 116024, P. R. China.
Nannan
N
Han
Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Dalian 116024, P. R. China.
Yan
Y
Su
School of physics and information Engineering (Shanxi Normal University), Linfen 041000, P. R. China.
Junfeng
J
Zhang
Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Dalian 116024, P. R. China.
Jijun
J
Zhao