/ P. V. Avramov [et al.]> // Phys. Rev. B. - 2006. -
Vol. 74,
Is. 24. - Ст. 245417,
DOI 10.1103/PhysRevB.74.245417. - Cited References: 72
. - ISSN 1098-0121
РУБ Physics, Condensed Matter
Аннотация: The atomic and electronic structure of a set of pristine single wall SiC nanotubes as well as Si-substituted carbon nanotubes and a SiC sheet was studied by the local-density approximation (LDA) plane wave band structure calculations. Consecutive substitution of carbon atoms by Si leads to a gap opening in the energetic spectrum of the metallic (8,8) SWCNT with approximately quadratic dependence of the band gap upon the Si concentration. The same substitution for the semiconductor (10,0) single wall carbon nanotubes (SWCNT) results in a band gap minimum (0.27 eV) at similar to 25% of Si concentration. In the Si concentration region of 12-18 %, both types of nanotubes have less than 0.5 eV direct band gaps at the Gamma-Gamma point. The calculation of the chiral (8,2) SWSi0.15C0.85NT system gives a similar (0.6 eV) direct band gap. The regular distribution of Si atoms in the atomic lattice is by similar to 0.1 eV/atom energetically preferable in comparison with a random distribution. Time dependent density functional theory (DFT) calculations showed that the silicon substitution sufficiently increases (roughly by one order of magnitude) the total probability of optical transitions in the near infrared region, which is caused by the opening of the direct band gap in metallic SWCNTs, the unification of the nature and energy of the band gaps of all SWCNT species, the large values of Si3p parallel to r parallel to Si3s radial integrals and participation of Si3d states in chemical bonding in both valence and conductance bands.
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Держатели документа: Japan Atom Energy Res Inst, Adv Sci Res Ctr, Takasaki Branch, Takasaki, Gumma 3701292, Japan
RAS, SB, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
RAS, Inst Biochem Phys, Moscow 119991, Russia
AIST, Res Inst Computat Sci, Tsukuba, Ibaraki 3058568, Japan
Kyoto Univ, Dept Energy Sci & Technol, Sakyo Ku, Kyoto 6068501, Japan
ИФ СО РАН
Takasaki-branch, Advanced Science Research Center, Japan Atomic Energy Agency, Takasaki, 370-1292, Japan
L.V. Kirensky Institute of Physics SB RAS, 660036 Krasnoyarsk, Russian Federation
Institute of Biochemical Physics of RAS, 119991 Moscow, Russian Federation
Research Institute for Computational Science, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, 305-8568, Japan
Department of Energy Science and Technology, Kyoto University, Sakyo-ku, Kyoto 606-8501, Japan
Доп.точки доступа: Avramov, P. V.; Аврамов, Павел Вениаминович; Sorokin, P. B.; Fedorov, A. S.; Федоров, Александр Семенович; Fedorov, D. G.; Maeda, Y.