Dresden 2020 – scientific programme

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O: Fachverband Oberflächenphysik

O 40: Organic Molecules on Inorganic Substrates III: Electronic, Optical and other Properties

O 40.3: Talk

Tuesday, March 17, 2020, 11:00–11:15, REC C 213

Electronic structure of a donor-acceptor molecule adsorbed on a Pt substrate — •Narendra P. Arasu and Hector Vazquez — Institute of Physics of the Czech Academy of Sciences, Cukrovarnicka 10, Prague 6, Czech Republic

Donor-bridge-acceptor molecules exhibit excellent intramolecular charge transfer properties and have a vast potential in optoelectronic applications. In this work, a Donor-bridge-acceptor molecule composed of carbazol and phenalenon derivatives is studied on a platinum substrate using Density Functional Theory (DFT) calculations and low-temperature Scanning Tunneling Microscopy (STM) experiments. Simulations include van der Waals interactions between the molecule and the substrate. After a screening of many interface geometries, two stable adsorption configurations can be identified, and a comparison of these structures is made with experimental STM Images. The donor-acceptor character and its changes upon adsorption are analyzed through the effect of binding and structural changes on the electronic properties. Calculations disentangle the different contributions from the donor, acceptor and bridge units of the molecule. Simulations of the molecular interface thus rationalize the STM experiments and provide an understanding of the role of the platinum-molecule interaction.