Structural and Electronic Properties of Fluorographene

• Published in: Small (Weinheim an der Bergstrasse, Germany) Vol. 7; no. 7; pp. 965 - 969
• Main Authors: Samarakoon, Duminda K., Chen, Zhifan, Nicolas, Chantel, Wang, Xiao-Qian
• Format: Journal Article
• Language: English
• Published: Weinheim WILEY-VCH Verlag 04-04-2011; WILEY‐VCH Verlag
• Subjects: Bose-Einstein condensates; Chairs; density-functional theory; Electron-hole interaction; electronic structure; Electronics; Electrons; Excitation; Excitons; fluorographene; Graphene; Graphite - chemistry; many-electron effects; Mathematical analysis; Models, Molecular; Molecular Conformation; Quantum Theory
• ISSN: 1613-6810; 1613-6829; 1613-6829
• DOI: 10.1002/smll.201002058

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.
Chair and stirrup conformers of fluoro‐graphene are prominent stoichiometric membranes, which correlate with the experimentally observed in‐plane lattice expansion. The calculated optical response of fluorographene reveals predominant charge‐transfer excitations. The bounded excitons in the ultraviolet region can result in an excitonic Bose–Einstein condensate in fluorographene.