Jump to main content
Jump to site search

Issue 12, 2013
Previous Article Next Article

Impact of derivatization on electron transmission through dithienylethene-based photoswitches in molecular junctions

Author affiliations

Abstract

We report a combined Non-Equilibrium Green's Function – Density Functional Theory study of molecular junctions made of photochromic diarylethenes between gold electrodes. The impact of derivatization of the molecule on the transmission spectrum is assessed by introducing: (i) substituents on the diarylethene core; and (ii) linker substituents between the gold surface and the diarylethene. We illustrate that substituents on the core shift considerably the HOMO/LUMO level energies in gas phase but do not change the IV characteristics of the molecular junctions; this behaviour has been rationalized by establishing links between the transmission spectrum and interfacial electronic reorganization upon chemisorption. In contrast, the different linker substituents under study modulate the conductivity of the junction by changing the degree of orbital hybridization with the metallic electrodes and the degree of orbital polarization.

Graphical abstract: Impact of derivatization on electron transmission through dithienylethene-based photoswitches in molecular junctions

Back to tab navigation
Please wait while Download options loads

Supplementary files

Publication details

The article was received on 20 Nov 2012, accepted on 24 Jan 2013, published on 30 Jan 2013 and first published online on 30 Jan 2013


Article type: Paper
DOI: 10.1039/C3CP44132F
Citation: Phys. Chem. Chem. Phys., 2013,15, 4392-4404
  •   Request permissions

    Impact of derivatization on electron transmission through dithienylethene-based photoswitches in molecular junctions

    C. Van Dyck, V. Geskin, A. J. Kronemeijer, D. M. de Leeuw and J. Cornil, Phys. Chem. Chem. Phys., 2013, 15, 4392
    DOI: 10.1039/C3CP44132F

Search articles by author