Dresden 2017 – wissenschaftliches Programm
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HL: Fachverband Halbleiterphysik
HL 7: Spintronics I (joined session with TT)
HL 7.6: Vortrag
Montag, 20. März 2017, 10:45–11:00, POT 151
Charge- and Spin Dynamics in Organic Spintronics from First-Principles Theory: VOTCA-STP — •Erik R. McNellis1, Shayan Hemmatiyan1,2, Amaury Melo Souza1, Sebastian Müller1, Sergei A. Egorov1,3, Denis Andrienko4, and Jairo Sinova1 — 1Johannes Gutenberg University, Mainz, Germany — 2Texas A & M University, College Station, USA — 3University of Virginia, Charlottesville, USA — 4Max-Planck-Institute for Polymer Research, Mainz, Germany
Novel high-mobility materials based on organic molecules bring a host of advantages in spintronic applications. In organics, spin- and charge dynamics are intimately linked. Ideally, such materials should be theoretically modeled using realistic structural models with atomic resolution, and field- and spin-orbit coupling (SOC) effects calculated from state-of-the-art first-principles theory.
We present a multi-scale framework for modeling of spin-dynamics in organics, implemented on top of the electron dynamics given by the VOTCA-CTP package1. This development allows us to accurately treat the balance of SOC phenomena in realistic morphologies, while observing the link between charge- and spin-dynamics directly.
Our results include a complete map of the spin-relaxation in Alq3 - the organic spintronics fruit-fly - as a function of charge concentration and temperature. Additionally, insights into the highly spin conducting polymer PBTTT will be presented, along with developments towards treating the spin Hall and Nernst effects.
1. V. Rühle et al., J Chem. Theory Comput. 7, 3335 (2011)