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Diameter Dependent Electronic Properties of Zigzag Single Wall BX (X = N, P, As) Nanotubes: Ab-Initio Study

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Present paper discusses the comparative ab-initio analysis of electronic properties of single walled boron nitride (BN), boron phosphide (BP), and boron arsenide (BAs) zigzag nanotubes (NT's). Local density approximation (LDA) under Perdew-Zunger (PZ) parameterization and generalized gradient approximation (GGA) under Perdew Burke Ernzerhoff (PBE) are used as exchange correlation functionals. GGA based study confirms that all the BNNTs are semiconducting in nature, whereas BPNTs and BAsNTs are metallic up to some diameter and beyond that they too show semiconducting behavior. The comparative band gap progression of NTs with diameter has also been analyzed and discussed.
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Document Type: Research Article

Publication date: October 1, 2012

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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