Supporting Information
Electronic and Magnetic Properties of Hybrid Graphene Nanoribbons with Zigzag-Armchair Heterojunctions Yafei Li,†,‡ Zhen Zhou,†,* Panwen Shen,† and Zhongfang Chen‡ Tianjin Key Laboratory of Metal and Molecule Based Material Chemistry, Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Institute of New Energy Material Chemistry, Computational Center for Molecular Science, Nankai University, Tianjin 300071, China; and Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico, Rio Piedras Campus, San Juan, PR 00931.
* To whom correspondence should be addressed. Email:
[email protected] (Z.Z.)
†
Nankai University
‡
University of Puerto Rico
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Figure S1. Optimized structures of isolated zigzag segments for (a) HGNR (3,5,4), (b) HGNR (4,5,4), and (c) HGNR (5,5,4).
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Figure S2. Isosurface plot of the spin-density magnetization for the AFM ground state of (a) HGNR (7,5,4) and (b) HGNR (8,5,4). The pink and blue surfaces represent spin-up and spin-down density, respectively. The isovalue is 0.02 e/Å3.
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Figure S3. Schematic representation of electric field (left) and band gap modification (right) of (a) zigzag and (b) armchair segments of HGNR (4,5,4) as a function of Eext.
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