Optical properties of regioregular poly(3-hexylthiophene) aggregates from fully atomistic investigations-Reference-Cited by-同舟云学术

Optical properties of regioregular poly(3-hexylthiophene) aggregates from fully atomistic investigations

Published:2016 Issue:38 Volume:18 Page:7297-7304
ISSN:1466-8033
Container-title:CrystEngComm
language:en
Short-container-title:CrystEngComm

Author:

Wang Linjun¹²³,Beljonne David⁴⁵⁶

Affiliation:

1. Department of Chemistry

2. Zhejiang University

3. Hangzhou 310027, China

4. Laboratory for Chemistry of Novel Materials

5. University of Mons

6. B-7000 Mons, Belgium

Abstract

We report on a first-principle theoretical investigation of the optical absorption and emission spectra of poly(3-hexylthiophene) (P3HT) aggregates by means of a multiscale all-atom hybrid approach, which combines molecular dynamics simulations, quantum-chemical calculations, and solving of a Frenkel–Holstein model.

Publisher

Royal Society of Chemistry (RSC)

Subject

Condensed Matter Physics,General Materials Science,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CE/C6CE00645K

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