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Title: Ab initio study of semiconductor atoms impurities in zigzag edge (10,0) carbon nanotubes

The substitutional impurities in zigzag edge (10,0) carbon nanotubes have been studied by using first principles calculations. Silicon (Si), gallium (Ga), and arsenic (As) atom have been chosen as semiconductor based-atom for replacing carbon atoms in CNT’s surface. The silicon atom changes the energy gap of pristine zigzag (10,0) CNT, it is 0.19 eV more narrow than that of pristine CNT. Geometrically, the silicon atom creates sp{sup 3} bond with three adjacent carbon atoms, where the tetrahedral form of its sp{sup 3} bond is consisted of free unoccupied state. The silicon atom does not induce magnetism to zigzag CNT. Due to gallium (Ga) and arsenic (As) atom substitution, the zigzag CNT becomes metallic and has magnetic moment of 1 µ{sub B}. The valance and conduction band are crossed each other, then the energy gap is vanished. The electronic properties of GaAs-doped CNT are dominantly affected by gallium atom and its magnetic properties are dominantly affected by arsenic atom. These results prove that the CNT with desired properties can be obtained with substitutional impurities without any giving structural defect.
Authors:
;  [1]
  1. Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung Ganeca 10, Bandung 40132 (Indonesia)
Publication Date:
OSTI Identifier:
22391494
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1656; Journal Issue: 1; Conference: APS 2012: 5. Asian Physics Symposium, Bandung (Indonesia), 10-12 Jul 2012; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 77 NANOSCIENCE AND NANOTECHNOLOGY; ARSENIC; ATOMS; CARBON NANOTUBES; DOPED MATERIALS; ENERGY GAP; EV RANGE; GALLIUM; GALLIUM ARSENIDES; IMPURITIES; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; MAGNETISM; SEMICONDUCTOR MATERIALS; SILICON; SURFACES