Virtual Screening for High Carrier Mobility in Organic Semiconductors

Harald Oberhofer
Technical University Munich (TUM)
Theoretical Chemistry

Organic electronics--in the form of field effect transistors, light emitting diodes, or solar cells--are slowly finding their application in everyday consumer devices. So far, the main effort in finding and optimising the basic component materials, the organic semi-conductors (OSCs), was a task mostly undertaken experimentally, with a certain degree of trial and error. In my contribution I will discuss our computational screening approach based on two efficiently calculable descriptors for the charge carrier mobility. In order to guarantee experimental accessibility of the screening results we take the Cambridge Structural Database of small molecules for our candidate library. In a series of
consecutive screening steps we reduce the number of structures to arrive at a pool of potential high mobility materials never before considered for organic electronics.

Back to Workshop III: Collective Variables in Quantum Mechanics