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Structural and Electronic Properties of Fluorographene

✍ Scribed by Duminda K. Samarakoon; Zhifan Chen; Chantel Nicolas; Xiao-Qian Wang

Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
477 KB
Volume
7
Category
Article
ISSN
1613-6810

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✦ Synopsis

Abstract

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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