Multi-Scale Modeling of Molecular Spintronics: the Interplay of Spin- Charge- and Thermal Dynamics


Johannes Gutenberg-Universität Mainz Institut für Physik, Germany



Molecular materials and components offer a range of exciting possibilities and advantages for spintronics. Electronic spins interact with magnetic fields and electronic motion through spin-orbit coupling (SOC). Systematic design of molecular spintronic materials is therefore synonymous with precise tuning of the strength and distribution of fields and SOC throughout the material. Theoretical modeling is an essential tool for achieving this kind of tuning, in particular for understanding the complex interplay between local fields, SOC interactions, electron- and thermal dynamics in the system. In molecular modeling, the ultimate model accurately describes geometric and electronic structure from first-principles theory - without empiricism or adjustable parameters. For materials, it must also describe molecular ensemble effects and macrostructure on a relevant scale. We fulfill these criteria by implementing spin dynamics from first-principles theory on top of a state-of-the-art multi-scale model for thermal- and electron dynamics in soft matter. This tool allows us to simulate a range of phenomena in realistic material models directly comparable to experimentally studied systems, as well as 'zooming in' on single-molecule aspects of spin dynamics. Applications of our methodology thus far include Alq3 - the 'fruit-fly' molecule of molecular spintronics - and several high-mobility chalcogenide organic semi-conductors (e.g. BTBT, the pBTTT polymer etc). In addition to a methodological overview, insights from modeling and concomitant experimental studies of these systems, and an outlook on the near future of this field, will be presented.


Summary of academic career

Prof. McNEllis received the M. Sc. degree from the University of Lund in Sweden. He  went to Berlin, Germany for your Ph. D., working at the Fritz Haber Institute of the Max Planck Society, with focus on first-principles modeling of molecular adsorption at solid surfaces and interfaces. Subsequently, he was a guest researcher in organic photovoltaics at the AMOLF in Amsterdam, the Netherlands, and moved with that department to the Max Planck Institute for Polymer Research in Mainz, Germany, where he stayed on as a post-doctoral fellow. In 2014, he started as Research Team Leader of Organic Spintronics in the INSPIRE group at the Johannes Gutenberg University in Mainz, which is the position that he currently occupy.