Please use this identifier to cite or link to this item: http://lib.jncasr.ac.in:8080/jspui/handle/10572/2555
Title: Electronic properties of zigzag, armchair and their hybrid quantum dots of graphene and boron-nitride with and without substitution: A DFT study
Authors: Yamijala, Sharma S. R. K. C.
Bandyopadhyay, Arkamita
Pati, Swapan Kumar
Keywords: Physical Chemistry
Atomic, Molecular & Chemical Physics
Nanoribbons
Transport
Shape
Edges
Size
Issue Date: 2014
Publisher: Elsevier Science Bv
Citation: Yamijala, SSRKC; Bandyopadhyay, A; Pati, SK, Electronic properties of zigzag, armchair and their hybrid quantum dots of graphene and boron-nitride with and without substitution: A DFT study. Chemical Physics Letters 2014, 603, 28-32, http://dx.doi.org/10.1016/j.cplett.2014.04.025
Chemical Physics Letters
603
Abstract: Spin-polarized density functional theory calculations have been performed on armchair graphene quantum dots and boron-nitride quantum dots (AG/BNQDs) and the effect of carbon/boron-nitride sub-stitution on the electronic properties of these AG/BNQDs has been investigated. As a first step to consider more realistic quantum dots, quantum dots which are a combination of zigzag QDs and armchair QDs have been considered. Effect of substitution on these hybrid quantum dots has been explored for both GQDs and BNQDs and such results have been compared and contrasted with the results of substituted AG/BNQDs and their zigzag analogs. Our work suggests that the edge substitution can play an important tool while tuning the electronic properties of quantum dots. (C) 2014 Elsevier B. V. All rights reserved.
Description: Restricted Access
URI: http://hdl.handle.net/10572/2555
ISSN: 0009-2614
Appears in Collections:Research Articles (Swapan Kumar Pati)

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