Journal
FRONTIERS IN CHEMISTRY
Volume 9, Issue -, Pages -Publisher
FRONTIERS MEDIA SA
DOI: 10.3389/fchem.2021.801589
Keywords
organic semiconductor; KMC; de novo; mobility; multiscale workflow
Categories
Funding
- High-Performance Computing 2 program of the Baden-Wurttemberg Stiftung (Project MSMEE)
- Ministry of Science, Research and the Arts Baden-Wurttemberg
- Federal Ministry of Education and Research
- state of Baden-Wurttemberg through bwHPC
- German Research Foundation (DFG) [INST 40/575-1 FUGG]
Ask authors/readers for more resources
Organic semiconductors are key components in various applications, but their limited charge carrier mobility remains a major constraint on device performance. Virtual design can accelerate the development of OSC compounds with improved charge transport. Experimental validation shows that this approach is an effective virtual design tool for OSC materials and devices.
Organic semiconductors (OSC) are key components in applications such as organic photovoltaics, organic sensors, transistors and organic light emitting diodes (OLED). OSC devices, especially OLEDs, often consist of multiple layers comprising one or more species of organic molecules. The unique properties of each molecular species and their interaction determine charge transport in OSCs-a key factor for device performance. The small charge carrier mobility of OSCs compared to inorganic semiconductors remains a major limitation of OSC device performance. Virtual design can support experimental R&D towards accelerated R&D of OSC compounds with improved charge transport. Here we benchmark a de novo multiscale workflow to compute the charge carrier mobility solely on the basis of the molecular structure: We generate virtual models of OSC thin films with atomistic resolution, compute the electronic structure of molecules in the thin films using a quantum embedding procedure and simulate charge transport with kinetic Monte-Carlo protocol. We show that for 15 common amorphous OSC the computed zero-field and field-dependent mobility are in good agreement with experimental data, proving this approach to be an effective virtual design tool for OSC materials and devices.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available