Conventional wisdom holds that monolayers of organic molecules on metallic substrates adopt a flat-lying geometry. In recent years, however, we found evidence of multiple instances where this assumption is violated, and a phase-transition to upright-standing molecules occurs. This behavior is highly relevant for practical applications, since it affects the charge- and energy-transfer at the interface. At the same time, the physics that lead to the phase transition are presently not understood. The task of the present PhD is to determine the laws that lie behind this phenomenon.
To this effect, we will employ quantum-mechanical calculations and apply a recently developed machine-learning algorithm to determine for a set of organic/inorganic interfaces whether such a phase transition will occur. Following the approach of Ghiringhelli et al.,  we will employ feature selection algorithms in order to study which properties of the organic molecule and the substrate (i.e., which physical laws) govern the presence or absence of these phase transitions. Lastly, the predictions made will be verified by our experimental collaborators in Germany, China, or Canada.
: L. Ghiringhelli et al., Physical Review Letters 114, 105503 (2015)
> A friendly group with a productive atmosphere
> Training in skills relevant for industry, including machine learning, computational material science, and organic electronics
> Visiting multiple (international) conferences per year
> Collaboration with theoretical and experimental groups at the TU Munich
> An extended abroad stay at a renowned international research facility
We seek: Highly motivated, self-propelled students with an interest in solid state physics and computational material science.
Compensation: € 2.112,40 per month, 14x per year (funded by the START-prize)
Oliver Hofmann email: firstname.lastname@example.org
Tel: 0316 873 8964 http://www.if.tugraz.at/hofmann
Or talk to the students in office PH 02 152 (2nd floor, right by the stairs)