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

Ashtiani Abdi A, Nourmohammadian F, Ameri T (2019)

Publication Type: Journal article

Publication year: 2019

Journal

Journal of Molecular Modeling Springer Verlag (Germany)

Book Volume: 25

Article Number: 224

Journal Issue: 8

DOI: 10.1007/s00894-019-4110-8

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.].

Authors with CRIS profile

Tayebeh Ameri Institute Materials for Electronics and Energy Technology (i-MEET)

Involved external institutions

Institute for Color Science and Technology IR Iran, Islamic Republic of (IR)

How to cite

APA:

Ashtiani Abdi, A., Nourmohammadian, F., & Ameri, T. (2019). Energy level gamut—a wide-angle lens to look at photoelectronic properties of diketopyrrolopyrrole-benzothiadiazole-based small molecules. Journal of Molecular Modeling, 25(8). https://dx.doi.org/10.1007/s00894-019-4110-8

MLA:

Ashtiani Abdi, Ali, Farahnaz Nourmohammadian, and Tayebeh Ameri. "Energy level gamut—a wide-angle lens to look at photoelectronic properties of diketopyrrolopyrrole-benzothiadiazole-based small molecules." Journal of Molecular Modeling 25.8 (2019).

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