Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 115, Issue 38, Pages 18531-18537Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp2067205
Keywords
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Funding
- NSFC [21073096]
- MOE NCET [08-0293]
- Innovation Research Team [IRT0927]
- NSF, United States [EPS-1010094]
- NASA [NNX10AM80H, NNX07AO30A]
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The electronic properties of BN nanosheets and nanoribbons doped with organic molecules with strong electron-donating or accepting abilities were investigated by means of density functional theory computations. The interfacial charge transfer between BN nanosheets and the acceptor (tetracyanoquinodimethane, TCNQ) or donor (tetrathiafulvalene, TTF) molecule significantly reduces the intrinsic wide band gap of pristine BN nanosheets and consequently results in a p- or n-type semiconductor, respectively. Similar behavior is observed for both zigzag and armchair-edged BN nanoribbons. These ! findings suggest a simple and effective route to tune the electronic properties of BN materials in a wide range and also facilitate the design of BN-based molecular electronics.
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