SKM 2023 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 17: Poster Session I

CPP 17.22: Poster

Montag, 27. März 2023, 18:00–20:00, P3

Charge transfer characteristics of an optically-driven conjugated molecular system — Vladyslav Savchenko and •Olga Guskova — IPF Dresden, Dresden, Germany

Recently [1], we have simulated E/Z isomers of two azobenzene-bithiophene (azo-bt) molecular switches in-between an anchoring surface and a gold STM tip. One of these switches has been previously synthesized [2], another one represents a structural isomer of [2], where azo and bt blocks have been swapped along the molecule. Here, we focus on the intermolecular charge transfer within chemisorbed monolayer because this aspect is still unexplored. First, DFT method is applied to define the reorganization energies for electron and hole transfer and the transfer integrals for stacked molecules using energy splitting in dimer approach. Further, the charge carrier mobility is evaluated. The results show, that the position of azo and bt favors either hopping of electrons or holes. For example, both isomers of the molecule with swapped blocks [1] are prone to the electron transfer, whereas for switch [2] the UV light stimulus toggles the main charge carrier from electron to hole. Interestingly, that molecule [2] possesses a non-zero mobility for the hopping distances h<0.5 nm, which requires densely packed layers. On contrary, relatively high electron transfer is predicted for molecule [1] even for sparsely anchored switches (h ca. 1 nm); the UV light turns off the hole hopping at distances h>0.5 nm as well. This work is supported by DFG, grant GU1510/5-1. [1] Savchenko V., Guskova O. Herald of TvSU. Series: Chem. 3(45) 2021, 7. [2] Karpe S., et al. Chem. Commun. 46, 2010, 3657.