Modeling organic electronic materials: bridging length and time scales

Harrelson, Thomas F.; Moulé, Adam J.; Faller, Roland

doi:10.1080/08927022.2016.1273526

Modeling organic electronic materials: bridging length and time scales

Journal Article · Thu Mar 02 04:00:00 EST 2017 · Molecular Simulation

DOI:https://doi.org/10.1080/08927022.2016.1273526· OSTI ID:1924293

Harrelson, Thomas F. ^[1]; ^[2]; Faller, Roland ^[2]

Univ. of California, Davis, CA (United States); UC Davis
Univ. of California, Davis, CA (United States)

Organic electronics is a popular and rapidly growing field of research. The optical, electrical and mechanical properties of organic molecules and materials can be tailored using increasingly well controlled synthetic methods. The challenge and fascination with this field of research is derived from the fact that not only the chemical identity, but also the spatial arrangement of the molecules critically affects the performance of the material. Thus synthetic, fabrication, characterisation and computational scientists need to work closely to relate a materials performance in a device to the molecular details that cause and optimise that performance. For computational scientists in particular, the need to relate macroscopic device performance to details of molecular electronic structure brings challenges in methodology due to the need to bridge many orders of time and length scales. Furthermore, this article provides a survey of computational methods applied to multiple-length and time scale problems in organic electronic materials. Here we seek to highlight a few particular approaches that expand the simulation toolbox.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of California, Davis, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: SC0010419

OSTI ID:: 1924293

Journal Information:: Molecular Simulation, Journal Name: Molecular Simulation Journal Issue: 10-11 Vol. 43; ISSN 0892-7022

Publisher:: Taylor & FrancisCopyright Statement

Country of Publication:: United States

Language:: English

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