期刊
JOURNAL OF CHEMICAL PHYSICS
卷 138, 期 12, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.4796602
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资金
- National Key Basic Research Program [2011CB921404]
- National Science Foundation of China (NSFC) [21121003, 91021004, 21233007, 20933006]
- Chinese Academy of Sciences (CAS) [XDB01020300]
- USTCSCC, SC-CAS, Tianjin
- Shanghai Supercomputer Centers
Electronic and optical properties of graphene and graphitic ZnO (G/g-ZnO) nanocomposites have been investigated with density functional theory. Graphene interacts overall weakly with g-ZnO monolayer via van der Waals interaction. There is no charge transfer between the graphene and g-ZnO monolayer, while a charge redistribution does happen within the graphene layer itself, forming well-defined electron-hole puddles. When Al or Li is doped in the g-ZnO monolayer, substantial electron (n-type) and hole (p-type) doping can be induced in graphene, leading to well-separated electron-hole pairs at their interfaces. Improved optical properties in graphene/g-ZnO nanocomposite systems are also observed, with potential photocatalytic and photovoltaic applications. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4796602]
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