Structural and electronic properties of composite BxCyNz nanotubes and heterojunctions |
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| Authors: | X Blase J-C Charlier A De Vita R Car |
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| Institution: | (1) Département de Physique des Matériaux, U.M.R. No.5586, 43 Bd du 11 novembre 1918, 69622 Villeurbanne Cedex, France, FR;(2) Unité de Physico-Chimie et de Physique des Matériaux, Université Catholique de Louvain, Place Croix du Sud 1, B-1348 Louvain-la-Neuve, Belgium, BE;(3) Istituto Nazionale di Fisica della Materia (INFM), and Department of Material Engineering and Applied Chemistry, University of Trieste, via Valerio 2, I-34149 Trieste, Italy, IT;(4) Institut Romand de Recherche Numérique en Physique des Matériaux (IRRMA), PPH-Ecublens, CH-1015 Lausanne, Switzerland, CH |
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| Abstract: | x CyNz nanotubes and related heterojunctions have been studied using both ab initio and semi-empirical approaches. Pure BN nanotubes
present a very stable quasiparticle band gap around 5.5–6.0 eV independent of the tube radius and helicity. The bottom of
the conduction bands is controlled by a nearly-free-electronn state localized inside the nanotube, suggesting interesting
properties under doping. In the case of nanotubes with BC2N stoichiometry, we show that in the thermodynamic limit the system is driven towards segregation of pure C and BN sections.
This demixing significantly affects the electronic properties of such materials. The same process of segregation into BC3 islands is evidenced in the case of B-doped carbon nanotubes. These spontaneous segregation processes lead to the formation
of quantum dots or nanotube heterojunctions. In particular, C/BN superlattices or isolated junctions have been investigated
as specific examples of the wide variety of electronic devices that can be realized using such nanotubes.
Received: 27 November 1998 / Accepted: 14 December 1998 |
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| Keywords: | PACS: 71 20 Tx 68 65 +g 73 20 Dx |
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