Impact of derivatization on electron transmission through dithienylethene-based photoswitches in molecular junctions
| Autor: | Van Dyck, Colin, Geskin, Victor, Kronemeijer, Auke J., de Leeuw, Dago M., Cornil, Jerome, Cornil, Jérôme |
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| Přispěvatelé: | Zernike Institute for Advanced Materials |
| Jazyk: | angličtina |
| Rok vydání: | 2013 |
| Předmět: |
DEVICES
Orbital hybridisation General Physics and Astronomy QUANTUM TRANSPORT 02 engineering and technology Conductivity 010402 general chemistry Photochemistry 01 natural sciences chemistry.chemical_compound Photochromism DIARYLETHENES Diarylethene Molecule Physical and Theoretical Chemistry SINGLE-MOLECULE HOMO/LUMO ISOMERIZATION CONDUCTANCE OPTICAL-PROPERTIES GOLD ELECTRODES 021001 nanoscience & nanotechnology GENERALIZED GRADIENT APPROXIMATION 0104 chemical sciences chemistry Chemisorption DENSITY Density functional theory 0210 nano-technology |
| Zdroj: | Physical Chemistry Chemical Physics, 15(12), 4392-4404. ROYAL SOC CHEMISTRY |
| ISSN: | 1463-9076 |
| DOI: | 10.1039/c3cp44132f |
| Popis: | 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 I-V 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. |
| Databáze: | OpenAIRE |
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