Workshop Details
Multiscale Simulations of Organic Electronic Materials
07/13/2015 - 07/17/2015
Meeting Description:

Organic electronic materials are of considerable academic and industrial interest for optoelectronic applications, such as light-emitting diodes, transistors, and solar cells. Organic materials offer the advantages of low-cost manufacturing, light-weight and flexible materials, transparency, and most importantly, a vast chemical compound space for materials design. Current devices, however, are typically less efficient and degrade faster than their inorganic counterparts. Multiple physical and chemical processes take place during device operation and degradation over multiple length and time scales. Theory and computational simulations offer critical insight into both understanding these process and designing new materials. Important properties include electronic excitations, charge-carrier transport and trapping, and (photo)chemical reactions. Structural disorder, multiple hidden interfaces, and the dependence of quantum-mechanical processes on the local environment add complexity to the study of the intrinsic electronic and optical phenomena in organic devices.

Recent advances in the development of theoretical methodology and efficient simulations of organic-based materials have pushed forward fundamental understanding, for instance: (i) developments in dispersion-inclusive DFT have advanced the description of the structure and energetics of weakly-bound systems, such as solid-state packing of pi-conjugated molecules; (ii) developments in many-body perturbation theory have advanced the accurate description of excited states; (iii) atomic and coarse-grained molecular dynamics have shed light on disorder and transport across length and time scales; and (iv) charge transport simulations have revealed mechanisms of trapping and interfaces relevant to nanoscale device operation. Though these accomplishments are substantial, much work remains, and bridging the necessary length and time scales will entail bringing together research from diverse scientific sub-communities. We propose to bring together leading researchers working at the forefront of the aforementioned areas to discuss the current state-of-the-art and chart paths forward. The workshop will include, in addition to talks, discussions in small groups, comprising researchers from different subfields. These will be tasked with formulating solutions for integrating different types of simulations and streamlining the flow of information. We hope that this will catalyze the formation of innovative collaborations.

Supporting Files:

Meeting Venue:

Telluride Elementary School
447 West Columbia Telluride CO 81435

Multiscale Simulations of Organic Electronic Materials Registered Meeting Participants:
Participant Organization
Ananth, Nandini Cornell University
Beljonne, David university of mons
Brown, Joshua University of Colorado
Corminboeuf, Clemence Ecole Polytechnique Fédérale de Lausanne
Draxl, Claudia Humboldt-Universität Berlin
ganapathysubramanian, baskar Iowa State University
Heimel, Georg Humboldt-Universitaet zu Berlin
Hofmann, Oliver TU Graz
Hutchison, Geoffrey University of Pittsburgh
Jezowski, Sebastian Penn State University
Korzdorfer, Thomas University of Potsdam
Krylov, Anna USC
Krylov, Anna [5th Reservation] USC
Marom, Noa Tulane University
Mintmire, John Oklahoma State University
Oberhofer, Harald TU Munich
Ratner, Mark Northwestern
Schatschneider, Bohdan Penn State
Shaheen, Sean University of Colorado Boulder
Sharifzadeh, Sahar Boston University
Tkatchenko, Alexandre Fritz-Haber-Institut der MPG

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