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Title: Half-metallic properties, single-spin negative differential resistance, and large single-spin Seebeck effects induced by chemical doping in zigzag-edged graphene nanoribbons

Ab initio calculations combining density-functional theory and nonequilibrium Green’s function are performed to investigate the effects of either single B atom or single N atom dopant in zigzag-edged graphene nanoribbons (ZGNRs) with the ferromagnetic state on the spin-dependent transport properties and thermospin performances. A spin-up (spin-down) localized state near the Fermi level can be induced by these dopants, resulting in a half-metallic property with 100% negative (positive) spin polarization at the Fermi level due to the destructive quantum interference effects. In addition, the highly spin-polarized electric current in the low bias-voltage regime and single-spin negative differential resistance in the high bias-voltage regime are also observed in these doped ZGNRs. Moreover, the large spin-up (spin-down) Seebeck coefficient and the very weak spin-down (spin-up) Seebeck effect of the B(N)-doped ZGNRs near the Fermi level are simultaneously achieved, indicating that the spin Seebeck effect is comparable to the corresponding charge Seebeck effect.
Authors:
; ; ; ;  [1] ;  [2]
  1. College of Physics and Engineering, Changshu Institute of Technology and Jiangsu Laboratory of Advanced Functional Materials, Changshu 215500 (China)
  2. Department of Physics, Soochow University, Suzhou 215006 (China)
Publication Date:
OSTI Identifier:
22415847
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 2; Other Information: (c) 2015 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; COMPARATIVE EVALUATIONS; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; ELECTRIC CURRENTS; ELECTRIC POTENTIAL; FERMI LEVEL; GRAPHENE; GREEN FUNCTION; INTERFERENCE; NANOSTRUCTURES; SEEBECK EFFECT; SPIN; SPIN ORIENTATION