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Electron transport in polycyclic aromatic hydrocarbons/boron nitride hybrid structures: Density functional theory based nonequilibrium Green's function

Abstract

We investigate the electronic transport properties of two types of junctions based on single Polyaromatic hydrocarbons (PAHs) and PAHs embedded in boron nitride (h-BN) nanoribbons, by using nonequilibrium Green's functions (NEGF) and density functional theory (DFT). In the PAHs junctions, Fano resonance line shape at the Fermi energy in the transport feature can be clearly seen. In hybrid junctions, structural asymmetries enable the interaction between the electronic states, leading to the observation of an interface-based transport. Our findings reveal that the interface of PAH/h-BN strongly affects the transport properties of the structures.

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Publication details

The article was received on 26 Oct 2017, accepted on 10 Jan 2018 and first published on 10 Jan 2018


Article type: Paper
DOI: 10.1039/C7CP07260K
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Electron transport in polycyclic aromatic hydrocarbons/boron nitride hybrid structures: Density functional theory based nonequilibrium Green's function

    S. F. K. S. Panahi, A. Namiranian, M. soleimani and M. jamaati, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C7CP07260K

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