Open AccessElectronic Structures, Bonding Configurations, and Band‐Gap‐Opening Properties of Graphene Binding with Low‐Concentration Fluorine
Author(s) -
Duan Yuhua,
Stinespring Charter D.,
Chorpening Benjamin
Publication year - 2015
Publication title -
chemistryopen
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.644
H-Index - 29
ISSN - 2191-1363
DOI - 10.1002/open.201500074
Subject(s) - graphene , fluorine , band gap , binding energy , van der waals force , density functional theory , materials science , fermi level , carbon fibers , electronic structure , graphite , electronic band structure , chemical physics , computational chemistry , chemistry , nanotechnology , atomic physics , condensed matter physics , electron , organic chemistry , molecule , optoelectronics , composite material , physics , metallurgy , quantum mechanics , composite number
To better understand the effects of low‐level fluorine in graphene‐based sensors, first‐principles density functional theory (DFT) with van der Waals dispersion interactions has been employed to investigate the structure and impact of fluorine defects on the electrical properties of single‐layer graphene films. The results show that both graphite‐2 H and graphene have zero band gaps. When fluorine bonds to a carbon atom, the carbon atom is pulled slightly above the graphene plane, creating what is referred to as a C F defect. The lowest‐binding energy state is found to correspond to two C F defects on nearest neighbor sites, with one fluorine above the carbon plane and the other below the plane. Overall this has the effect of buckling the graphene. The results further show that the addition of fluorine to graphene leads to the formation of an energy band (B F ) near the Fermi level, contributed mainly from the 2 p orbitals of fluorine with a small contribution from the p orbitals of the carbon. Among the 11 binding configurations studied, our results show that only in two cases does the B F serve as a conduction band and open a band gap of 0.37 eV and 0.24 eV respectively. The binding energy decreases with decreasing fluorine concentration due to the interaction between neighboring fluorine atoms. The obtained results are useful for sensor development and nanoelectronics.