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An Effective Approach to Achieve a Spin Gapless Semiconductor–Half-Metal–Metal Transition in Zigzag Graphene Nanoribbons: Attaching A Floating Induced Dipole Field via ππ Interactions

Authors

  • Jia Guan,

    1. The State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China
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  • Wei Chen,

    1. The State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China
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  • Yafei Li,

    1. Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico, Rio Piedras Campus, San Juan, 00931, Puerto Rico
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  • Guangtao Yu,

    Corresponding author
    1. The State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China
    • The State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China
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  • Zhiming Shi,

    1. The State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China
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  • Xuri Huang,

    Corresponding author
    1. The State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China
    • The State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China
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  • Chiachung Sun,

    1. The State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China
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  • Zhongfang Chen

    Corresponding author
    1. Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico, Rio Piedras Campus, San Juan, 00931, Puerto Rico
    • Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico, Rio Piedras Campus, San Juan, 00931, Puerto Rico.
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Abstract

Under first-principles computations, a simple strategy is identified to modulate the electronic and magnetic properties of zigzag graphene nanoribbons (zGNRs). This strategy takes advantage of the effect of the floating dipole field attached to zGNRs via ππ interactions. This dipole field is induced by the acceptor/donor functional groups, which decorate the ladder-structure polydiacetylene derivatives with an excellent delocalized π-conjugated backbone. By tuning the acceptor/donor groups, –C≡C– number, and zGNR width, greatly enriched electronic and magnetic properties, e.g., spin gapless semiconducting, half-metallic, and metallic behaviors, with the antiferromagnetic−ferromagnetic conversion can be achieved in zGNRs with perfect, 57-reconstructed, and partially hydrogenated edge patterns.

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