Size dependence rectification performances induced by boron and nitrogen co-doping in rhombic graphene nanoribbons |
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Affiliation: | 1. School of Physics & Electronic Science and Institute of Applied Chemistry, Shanxi Datong University, Datong 037009, PR China;2. State Key Laboratory for Mechanical Behavior of Materials, Xi''an Jiaotong University, Shannxi 710049, PR China |
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Abstract: | Rectification performances of rhombic graphene nanoribbons coupled to gold electrodes through thiolate bonds with left and right vertical carbon atoms substituted by one nitrogen or boron atom are analyzed by performing theoretical calculations using a self-consistent ab initio approach that combines the density functional theory with the non-equilibrium Green's function formalism. Increasing the size of graphene nanoribbon markedly improves the rectification effect because of the asymmetric potential profile distribution in rhombic graphene for polarization near the boron and nitrogen atoms. |
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Keywords: | Molecular device Density functional theory Non-equilibrium Green's function Rectification behavior Boron and nitrogen co-doping |
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