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Title: Negative differential resistance devices by using N-doped graphene nanoribbons

Recently, extensive efforts have been devoted to the investigations of negative differential resistance (NDR) behavior in graphene. Here, by performing fully self-consistent density functional theory calculations combined with non-equilibrium Green's function technique, we investigate the transport properties of three molecules from conjugated molecule, one-dimension alkane chain, and single molecule magnet, which are sandwiched between two N-doped zigzag and armchair graphene nanoribbons (GNRs). We observe robust NDR effect in all examined molecular junctions including benzene, alkane, and planar four-coordinated Fe complex. Through the analyses of the calculated electronic structures and the bias-dependent transmission coefficients, we find that the narrow density of states of N-doped GNRs and the bias-dependent effective coupling between the discrete frontier molecular orbitals and the subbands of N-doped GNRs are responsible for the observed NDR phenomenon. These theoretical findings imply that N-doped GNRs hold great potential for building NDR devices based on various molecules.
Authors:
 [1] ;  [2] ; ;  [3] ;  [3] ;  [2]
  1. School of Materials and Chemical Engineering, Anhui Jianzhu University, Hefei, Anhui 230601 (China)
  2. (China)
  3. Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026 (China)
Publication Date:
OSTI Identifier:
22253087
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 16; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 77 NANOSCIENCE AND NANOTECHNOLOGY; ALKANES; BENZENE; DENSITY; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; ELECTRONIC STRUCTURE; GRAPHENE; GREEN FUNCTION; IRON COMPLEXES; MAGNETS; NANOSTRUCTURES