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Title: Tuning electronic and magnetic properties of armchair|zigzag hybrid graphene nanoribbons by the choice of supercell model of grain boundaries

Grain boundaries (GBs) attract much interest for its ability to tune the property of hybrid materials. Theoretically predicting the properties of hybrid graphene with GBs, even a linear GB remains challenging due to its inhomogeneous structure, which makes supercell model tough to choose in theoretic studies. For the first time, the applicability of supercells with different GBs and lattice-mismatches for describing armchair-zigzag hybrid graphene nanoribbons was validated by ab initio molecular dynamic simulations and first principles electronic structure calculations. And to what extent the electronic properties can be tuned by the strain effects resulting from the lattice-mismatch and the GBs distortion in supercells was demonstrated. This work showed that the intrinsic strain in such system plays a decisive role in determining the band structure and spin polarization properties. Hybrid graphene nanoribbon was found to be ferromagnetic in the ground state, especially for the case of using the supercell with nearly-perfect lattice match. Its high Curie temperature suggests the potential applications of this material in spintronics.
Authors:
 [1] ;  [2] ;  [3] ;  [2] ;  [4] ; ;  [1] ;  [4] ;  [5]
  1. Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012 (China)
  2. (Sweden)
  3. School of Optoelectronic Information, University of Electronic Science and Technology of China, Chengdu, Sichuan 610054 (China)
  4. Division of Theoretical Chemistry and Biology, School of Biotechnology, KTH, Royal Institute of Technology, S-106 91 Stockholm (Sweden)
  5. (China)
Publication Date:
OSTI Identifier:
22277906
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 10; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 77 NANOSCIENCE AND NANOTECHNOLOGY; COMPOSITE MATERIALS; COMPUTERIZED SIMULATION; CRYSTAL DEFECTS; CURIE POINT; ELECTRONIC STRUCTURE; GRAIN BOUNDARIES; GRAPHENE; GROUND STATES; MAGNETIC PROPERTIES; NANOSTRUCTURES; SPIN ORIENTATION; STRAINS