Jump to main content
Jump to site search

Issue 6, 2018
Previous Article Next Article

Electron transport in polycyclic aromatic hydrocarbons/boron nitride hybrid structures: density functional theory combined with the nonequilibrium Green's function

Author affiliations

Abstract

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

Graphical abstract: Electron transport in polycyclic aromatic hydrocarbons/boron nitride hybrid structures: density functional theory combined with the nonequilibrium Green's function

Back to tab navigation

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., 2018,20, 4160-4166
  •   Request permissions

    Electron transport in polycyclic aromatic hydrocarbons/boron nitride hybrid structures: density functional theory combined with the nonequilibrium Green's function

    S. F. K. S. Panahi, A. Namiranian, M. Soleimani and M. Jamaati, Phys. Chem. Chem. Phys., 2018, 20, 4160
    DOI: 10.1039/C7CP07260K

Search articles by author

Spotlight

Advertisements