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De Novo Calculation of the Charge Carrier Mobility in Amorphous Small Molecule Organic Semiconductors

Kaiser, Simon ORCID iD icon; Neumann, Tobias; Symalla, Franz; Schlöder, Tobias ORCID iD icon; Fediai, Artem; Friederich, Pascal ORCID iD icon; Wenzel, Wolfgang

Abstract (englisch):

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.

Verlagsausgabe §
DOI: 10.5445/IR/1000141627
Veröffentlicht am 04.01.2022
DOI: 10.3389/fchem.2021.801589
Zitationen: 7
Web of Science
Zitationen: 5
Zitationen: 8
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Nanotechnologie (INT)
Institut für Theoretische Informatik (ITI)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2021
Sprache Englisch
Identifikator ISSN: 2296-2646
KITopen-ID: 1000141627
HGF-Programm 43.31.01 (POF IV, LK 01) Multifunctionality Molecular Design & Material Architecture
Erschienen in Frontiers in Chemistry
Verlag Frontiers Media SA
Band 9
Seiten Article no: 1082
Projektinformation MWK, 34-04 HH.1403-70 (10/11)/55/2
MWK, 14735 (intern)
MSMEE (BW-STFG, 17323 (intern))
GRK 2450/1 (DFG, DFG KOORD, GRK 2450/1 - 2019)
EXC 2082; 3DMM2O (DFG, DFG EXSTRAT, EXC 2082/1)
Vorab online veröffentlicht am 24.12.2021
Externe Relationen Abstract/Volltext
Schlagwörter organic semiconductor, KMC, de novo, mobility, multiscale workflow
Nachgewiesen in Scopus
Web of Science
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