Excitons in organics using time-dependent density functional theory: PPV, pentacene, and picene

S. Sharma*, J. K. Dewhurst, S. Shallcross, G. K. Madjarova, E. K.U. Gross

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

Abstract

We apply the bootstrap kernel within time-dependent density functional theory to study the one-dimensional chain of polymer polyphenylenevinylene and molecular crystals of picene and pentacene. The absorption spectra of poly(p-phenylenevinylene) has a bound excitonic peak that is well-reproduced. Pentacene and picene, electronically similar materials, have remarkably different excitonic physics, and this difference is also well captured. We show that the inclusion of local-field effects dramatically changes the spectra of both picene and pentacene but not for poly(p-phenylenevinylene).

Original languageAmerican English
Pages (from-to)1710-1714
Number of pages5
JournalJournal of Chemical Theory and Computation
Volume11
Issue number4
DOIs
StatePublished - 14 Apr 2015
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2015 American Chemical Society.

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