Elucidating the Role of the Organic Cation in Tuning the Optical Response of Two-Dimensional Organic-Inorganic Halide Perovskites by Computational Investigation

Jie Jiang, Ruth Pachter, Chang Keun Lim, Joy E. Haley, Paras N. Prasad

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

Layered hybrid organic-inorganic halide perovskites (OIHPs) are receiving increased attention for optoelectronic applications, including photovoltaics, light-emitting diodes, and nonlinear optics. However, investigations on the effects of incorporating a larger chromophore as the ammonium cation in the two-dimensional (2D) OIHP inorganic framework are mostly lacking. To elucidate the role of the organic cation type in tuning the optical properties, we studied herein 2D OIHPs with 14 organic cations, which range from aliphatic molecules to chromophores, by a first-principles analysis. We examined the effects of the structural distortion in the 2D OIHPs, which is correlated to the band gaps in some cases. Band alignments indicated variability in the quantum-well types and were modified for organic cations with functional groups, as compared to the more inert cations. The absorption spectra demonstrated tunability in the optical response, including enhanced absorption. The absorption spectrum for a two-layer OIHP incorporating a cyanostilbene derivative was qualitatively consistent with experimental data. This work can provide guidelines in the choice of the organic cation in 2D OIHPs and motivate further experimental synthesis and characterization.

Original languageEnglish
Pages (from-to)3224-3232
Number of pages9
JournalJournal of Physical Chemistry C
Volume124
Issue number5
DOIs
Publication statusPublished - Feb 6 2020
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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