Electronic Structures, Bonding Configurations, and Band‐Gap‐Opening Properties of Graphene Binding with Low‐Concentration Fluorine

ChemistryOpen

Dr. Yuhua Duan¹  Prof. Charter D. Stinespring² 

[1] E-mail address: 关键词: band-gap opening;    DFT-D3;    electronic structures;    fluorine adsorption;    fluorine-doped graphene;   

DOI  :  10.1002/open.201500074

来源: Wiley

【 摘 要 】

Abstract

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 2p 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.

【 授权许可】

CC BY-NC-ND   
© 2015 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

Creative Commons Attribution-NonCommercial-NoDerivs License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non-commercial and no modifications or adaptations are made.