Dresden 2017 – wissenschaftliches Programm
CPP 21: Organic Electronics and Photovoltaics III: Mobile and Trapped Charges (joint session CPP/DS/HL, organized by CPP)
CPP 21.3: Vortrag
Dienstag, 21. März 2017, 10:00–10:15, ZEU 260
Virtual screening for high carrier mobility in organic semiconductors — •Christoph Schober, Karsten Reuter, and Harald Oberhofer — Technische Universität München
Low carrier mobilities still hamper the use of organic semiconductors in many applications. Using a staged virtual screening approach we compute the electronic couplings and intramolecular reorganization energies as two main descriptors for charge mobility for a set of 95445 molecular crystals extracted from the Cambridge Structural Database (CSD). Descriptor calculations are performed using efficient density functional theory methods developed in our group, together with a fully automated workflow system for data preparation and verification. As a final step, based on the calculated coupling values we identify materials with long-range charge percolation pathways. We readily find many acclaimed compounds, as well as a number of most promising materials that have not yet been considered for an application in organic electronics. Together with the unique meta-data provided in the CSD the large descriptor database allows to extract important trends and correlations that will further accelerate the theoretical design and discovery of high mobility organic semiconductors.
C. Schober, K. Reuter, H. Oberhofer, J. Chem. Phys. 2016, 144, 054103.
C. Schober, K. Reuter, H. Oberhofer, J. Phys. Chem. Lett. 2016, 7, 3973-3977.