Dresden 2017 – wissenschaftliches Programm
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HL: Fachverband Halbleiterphysik
HL 7: Spintronics I (joined session with TT)
HL 7.3: Vortrag
Montag, 20. März 2017, 10:00–10:15, POT 151
On the link between charge- and spin-dynamics in PBTTT — •Uday Chopra1, Erik R. McNellis1, Denis Andrienko2, Pascal Kordt2, and Jairo Sinova1 — 1Johannes Gutenberg University, Mainz, Germany — 2Max Planck Institute for Polymer Research, Mainz, Germany
In the nascent field of organic spintronics, charge- and spin-dynamics are strongly linked. We study this relationship in a high-mobility[1], spin-conducting polymer[2], PBTTT, using a newly developed multi-scale modelling framework. High mobility (∼ 1 cm2V−1s−1) in PBTTT along the π−π stacking direction is attributed to its highly ordered structure and hence the strong transfer integrals in the same direction. However, the mechanism for spin transport and its correlation with electron transport is still unclear. We demonstrate the anisotropy in electron dynamics of PBTTT by calculating electron transfer rates for morphologies of different sizes and extent of disorder in the backbone using Marcus theory and Kinetic Monte Carlo (KMC) as implemented in VOTCA-CTP[3] and showing the field and temperature dependence of mobility along different crystalline axes. In addition to it, we present an approach for spin transport in organic semiconductors build on top of VOTCA-CTP via first-principles modelling of spin relaxation mechanisms which allows us an uprecedented insight into the explicit dependence of spin- on charge-dynamics and the parameters that correlate them. [1] McCulloch et al., Nat. Mater., 2006, 5, 328. [2] Watanabe et al., Nat. Phys., 2014, 10, 308. [3] V. Rühle et al. J Chem. Theory Comput., 2011, 7, 3335.