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Graphane/Fluorographene Bilayer: Considerable C–H···F–C Hydrogen Bonding and Effective Band Structure Engineering

Author:
Li, Yafei, Li, Fengyu, Chen, Zhongfang
Source:
Journal of the American Chemical Society 2012 v.134 no.27 pp. 11269-11275
ISSN:
1520-5126
Subject:
electric field, electronics, energy, engineering, hydrogen bonding, organic compounds
Abstract:
Systematic density functional theory (DFT) computations revealed the existence of considerable C–H···F–C bonding between the experimentally realized graphane and fluorographene layers. The unique C–H···F–C bonds define the conformation of graphane/fluorographene (G/FG) bilayer and contribute to its stability. Interestingly, G/FG bilayer has an energy gap (0.5 eV) much lower than those of individual graphane and fluorographene. The binding strength of G/FG bilayer can be significantly enhanced by applying appropriate external electric field (E-field). Especially, changing the direction and strength of E-field can effectively modulate the energy gap of G/FG bilayer, and correspondingly causes a semiconductor–metal transition. These findings open new opportunities in fabricating new electronics and opto-electronics devices based on G/FG bilayer, and call for more efforts in using weak interactions for band structure engineering.
Agid:
5385902