Reversible band-gap engineering in carbon nanotubes by radial deformation

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Reversible band-gap engineering in carbon nanotubes by radial deformation

O. Gülseren, T. Yildirim, S. Ciraci, and Ç. Kılıç* NIST Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, Maryland 20899 Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, Pennsylvania 19104 Department of Physics, Bilkent University, Ankara 06533, Turkey ~Received 18 April 2001; revised manuscript received 11 Decem...

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Band-gap Modiication by Radial Deformation in C, Bn, and Bc 3 Nanotubes

We investigate the band-gap modiication by collapsing deformation in C, BN, and BC3 nanotubes through rst-principles pseudopotential calculations. Semiconductor-metal transitions occur when zigzag C and armchair BC3 nanotubes undergo collapsing deformation, while in zigzag BN tubes, a variation of band gaps from 5 to 2 eV is found. On the other hand, the band gaps of armchair BN and zigzag BC3 ...

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Subbands in Carbon Nanotubes under Radial Deformation

Carbon nanotubes, which consist of only carbon atoms, were first discovered by Iijima [1] and can be thought of as a single layer of graphite that is wrapped into a cylinder. The cylindrical nanotubes are very stable and are regarded as the strongest fibers ever; nanotubes are extremely rigid to distortions along the tube axis whereas they are very flexible to those perpendicular to the axis [2...

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Analysis of band-gap formation in squashed armchair carbon nanotubes

The electronic properties of deformed armchair carbon nanotubes are modeled using constraint free density functional tight binding molecular dynamics simulations. Independent from CNT diameter, deforming path can be divided into three regimes. In the first regime, the nanotube deforms with negligible force. In the second one, there is significantly more resistance to deforming with the force be...

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ERRATUM: Substrate-induced Band Gap Renormalization in Semiconducting Carbon Nanotubes

The quasiparticle band gaps of semiconducting carbon nanotubes (CNTs) supported on a weakly-interacting hexagonal boron nitride (h-BN) substrate are computed using density functional theory and the GW Approximation. We find that the direct band gaps of the (7,0), (8,0) and (10,0) carbon nanotubes are renormalized to smaller values in the presence of the dielectric h-BN substrate. The decrease i...

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ژورنال

عنوان ژورنال: Physical Review B

سال: 2002

ISSN: 0163-1829,1095-3795

DOI: 10.1103/physrevb.65.155410