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Structural and Electronic Properties of Fluorographene
Author(s) -
Samarakoon Duminda K.,
Chen Zhifan,
Nicolas Chantel,
Wang XiaoQian
Publication year - 2011
Publication title -
small
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 3.785
H-Index - 236
eISSN - 1613-6829
pISSN - 1613-6810
DOI - 10.1002/smll.201002058
Subject(s) - graphane , density functional theory , materials science , band gap , condensed matter physics , molecular physics , physics , optoelectronics , quantum mechanics
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.