Energy level gamut—a wide-angle lens to look at photoelectronic properties of diketopyrrolopyrrole-benzothiadiazole-based small molecules

A. Ashtiani Abdi, F. Nourmohammadian, T. Ameri

Research output: Contribution to journalArticlepeer-review

Abstract

Demands in the field of molecular design for optimized bandgap and proper energy levels to obtain high efficiencies are growing progressively in organic electronics. In the present work, we designed a series of molecules based on diketopyrrolopyrrole (DPP) and benzothiadiazoles (BT). We also studied the efeect of the presence and position of the nitrogen atom as an effective heteroatom. Finally, we optimized the energy levels of the designed structures to find the most favorable donor properties along with fullerene and non-fullerene (NF) acceptors in bulk heterojunction (BHJ) solar cell systems. To shed new light on the electronic characteristics of the designed structures, we developed a correction gamut of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels. The gamut is a span that predicts the occurrence of practical HOMO or LUMO with high probability from density functional theory computations in the gas phase. The model was validated using experimental energy level values of a similar structure as reference material. The results obtained by the new pathway of combining the idea of energy level gamuts with the modified Scharber model for NF BHJ suggested that the designed structures can afford power conversion efficiencies (PCE) for NF-BHJ of 8.5–10.5%. [Figure not available: see fulltext.]. © 2019, Springer-Verlag GmbH Germany, part of Springer Nature.
Original languageEnglish
JournalJournal of Molecular Modeling
Volume25
Issue number8
DOIs
Publication statusPublished - 2019

Keywords

  • benzothiadiazole
  • diketopyrrolopyrrole
  • fluorene
  • fullerene derivative
  • nitrogen
  • polymer
  • pyrrole derivative
  • thiadiazole derivative
  • unclassified drug
  • Article
  • chemical structure
  • conjugation
  • cyclic potentiometry
  • density functional theory
  • energy
  • high throughput screening
  • molecule
  • priority journal
  • solar radiation
  • ultraviolet photoelectron spectroscopy

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