Structure and functionality of bromine doped graphite

Journal Article · Sun Apr 28 00:00:00 EDT 2013 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4801786· OSTI ID:22105494

Hamdan, Rashid; Kemper, A. F.; Chao, Cao; Cheng, H. P. ^[1]

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1. Department of Physics and Quantum Theory Project, University of Florida, Gainesville, Florida 32611 (United States)

First-principles calculations are used to study the enhanced in-plane conductivity observed experimentally in Br-doped graphite, and to study the effect of external stress on the structure and functionality of such systems. The model used in the numerical calculations is that of stage two doped graphite. The band structure near the Fermi surface of the doped systems with different bromine concentrations is compared to that of pure graphite, and the charge transfer between carbon and bromine atoms is analyzed to understand the conductivity change along different high symmetry directions. Our calculations show that, for large interlayer separation between doped graphite layers, bromine is stable in the molecular form (Br{sub 2}). However, with increased compression (decreased layer-layer separation) Br{sub 2} molecules tend to dissociate. While in both forms, bromine is an electron acceptor. The charge exchange between the graphite layers and Br atoms is higher than that with Br{sub 2} molecules. Electron transfer to the Br atoms increases the number of hole carriers in the graphite sheets, resulting in an increase of conductivity.

• OSTI ID: 22105494
• Journal Information: Journal of Chemical Physics, Vol. 138, Issue 16; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
36 MATERIALS SCIENCE
ATOMS
BINDING ENERGY
BROMINE
CHARGE EXCHANGE
DISSOCIATION
DOPED MATERIALS
ELECTRIC CONDUCTIVITY
ELECTRON TRANSFER
ELECTRONS
FERMI LEVEL
GRAPHITE
LAYERS
NUMERICAL ANALYSIS