Regensburg 2016 – scientific programme

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SYES: Symposium Frontiers of Electronic Structure Theory: Focus on Topology and Transport

SYES 2: Frontiers of Electronic Structure Theory: Focus on Topology and Transport

SYES 2.4: Talk

Monday, March 7, 2016, 16:30–16:45, H51

VOTCA-STP - Multi Scale Modeling of Spin Transport in Organic Semiconductors — •Erik R. McNellis, Shayan Hemmatiyan, Amaury Melo Souza, Sebastian Müller, and Jairo Sinova — Johannes Gutenberg University, Mainz, Germany

Organic molecules present a range of unique and highly attractive properties in solid state technology applications. So also in spintronics, where the weak but highly tailorable spin-orbit coupling in light elements offers spin lifetimes of unparalleled length and controllability.

1st-principles theoretical modeling stands to provide a crucial perspective on the emerging field of spin transport in organic semiconductors. Comprehensive modeling of relevant systems is challenging, with several of the spin transport mechanisms in traditional solid state materials non-existent or strongly modified in organics.

We are developing a multi-scale modeling framework for spin transport in bulk organic materials, based on the VOTCA toolkit for charge transport in the same. The core component is a semi-classical kinetic Monte-Carlo model, with input parameters calculated using 1st-principles theory.

The scope, capabilities of and particular challenges for this development will be presented along with possible extensions to e.g. ’spinterfaces’, where spin currents are manipulated by tailoring of an inorganic / organic solid interface, as well as a perspective on the potential ramifications for experimental work in the field.