期刊
SMALL
卷 7, 期 7, 页码 965-969出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/smll.201002058
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资金
- National Science Foundation [DMR-0934142, PHY100041]
- Army Research Office [W911NF-10-1-0302]
- Air Force Office of Scientific Research [FA9550-10-1-0254]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [0934142] Funding Source: National Science Foundation
The structural and electronic characteristics of fluorinated graphene are investigated based on first-principles density-functional calculations. A detailed analysis of the energy order for stoichiometric fluorographene membranes indicates that there exists prominent chair and stirrup conformations, which correlate with the experimentally observed in-plane lattice expansion contrary to a contraction in graphane. The optical response of fluorographene is investigated using the GW-Bethe-Salpeter equation approach. The results are in good conformity with the experimentally observed optical gap and reveal predominant charge-transfer excitations arising from strong electron-hole interactions. The appearance of bounded excitons in the ultraviolet region can result in an excitonic Bose-Einstein condensate in fluorographene.
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