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Band gap engineering of graphene through quantum confinement and edge distortions

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Abstract

Based on the density functional theory approach we explore the chances endured by energy gap (EG) of semiconducting (armchair) graphene nanoribbons (AGNRs) when Stone-Wales (SW) defects are placed inside their lattices. Our results show that the AGNRs, which belong to the \(3\hbox {m} + 2\) family experience an increase in their EG value. On the other hand, those belonging to 3m and \(3\hbox {m} + 1\) families experience decrease in their EG. The maximum observed EG for pristine and distorted ribbons were \(\sim \)2.6 and \(\sim \)1.6 eV, respectively. Our results can be useful to understand the semiconducting properties of wider graphene nanoribbons which are already available experimentally.

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Authors and Affiliations

  1. Departamento de Química, Universidad Técnica Particular de Loja, Apartado, 11-01-608, Loja, Ecuador

    Luis Villamagua

  2. Dipartimento di Ingegneria per l’Ambiente e il Territorio e Ingegneria Chimica, Università della Calabria, 87036, Rende, CS, Italy

    Luis Villamagua & Manuela Carini

  3. Grupo de Fisicoímica de Materiales, Universidad Técnica Particular de Loja, Apartado, 11-01-608, Loja, Ecuador

    Luis Villamagua & Arvids Stashans

  4. Dipartimento di Fisica, Università della Calabria, Via P. Bucci,Cubo 30C, I-87036, Rende, CS, Italy

    Cristian Vacacela Gomez

  5. INFN, sezione LNF, Gruppo collegato di Cosenza, Cubo 31C, 87036, Rende, CS, Italy

    Cristian Vacacela Gomez

Authors
  1. Luis Villamagua
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  2. Manuela Carini
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  3. Arvids Stashans
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  4. Cristian Vacacela Gomez
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Correspondence to Manuela Carini.

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Villamagua, L., Carini, M., Stashans, A. et al. Band gap engineering of graphene through quantum confinement and edge distortions. Ricerche mat 65, 579–584 (2016). https://doi.org/10.1007/s11587-016-0278-8

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  • DOI: https://doi.org/10.1007/s11587-016-0278-8

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