Computational design of two-photon active organic molecules for infrared responsive materials

Robert Zaleśny, Md Mehboob Alam, Paul N. Day, Kiet A. Nguyen, Ruth Pachter, Chang Keun Lim, Paras N. Prasad, Hans Ågren

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)


In this study we report theoretical studies of the linear and nonlinear optical properties of a series of π-conjugated organic cations and their neutral precursors which show π-stacking to exhibit aggregation-enhanced optical properties. These organic cations show promise as photoactive layers in hybrid quasi-2D perovskites for applications in optoelectronics, particularly in the short wavelength infrared region. We analyze the one- A nd two-photon (2P) absorption (2PA) transition strengths of several excited states in the considered systems at the coupled-cluster level theory employing the CC2 model. Furthermore, a microscopic insight into their 2P activity has been obtained using the generalized few-state model (GFSM). Based on our GFSM results, we pinpoint the origin of the desired nonlinear optical properties and provide a design strategy for efficient IR photoactive organic materials with potential application in organic-inorganic hybrid quasi-2D perovskites.

Original languageEnglish
Pages (from-to)9867-9873
Number of pages7
JournalJournal of Materials Chemistry C
Issue number29
Publication statusPublished - Aug 7 2020

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Chemistry

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