Open AccessSchottky barrier at graphene/metal oxide interfaces: insight from first-principles calculations
Author(s) -
Kai Cheng,
Ning Han,
Yan Su,
Junfeng Zhang,
Jijun Zhao
Publication year - 2017
Publication title -
scientific reports
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.24
H-Index - 213
ISSN - 2045-2322
DOI - 10.1038/srep41771
Subject(s) - graphene , anode , materials science , oxide , schottky barrier , lithium (medication) , heterojunction , density functional theory , metal , electrochemistry , dipole , semiconductor , nanotechnology , chemical physics , optoelectronics , electrode , chemistry , computational chemistry , metallurgy , medicine , organic chemistry , diode , endocrinology
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.