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

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...

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Bibliographic Details
Published in:Journal of molecular modeling 2019-08, Vol.25 (8), p.224-224, Article 224
Main Authors: Ashtiani Abdi, Ali, Nourmohammadian, Farahnaz, Ameri, Tayebeh
Format: Article
Language:English
Subjects:
Characterization and Evaluation of Materials
Chemistry
Chemistry and Materials Science
Computer Appl. in Life Sciences
Computer Applications in Chemistry
Density functional theory
Design optimization
Energy
Energy conversion efficiency
Energy levels
Fullerenes
Heterojunctions
Molecular Medicine
Molecular orbitals
Original Paper
Photovoltaic cells
Solar cells
Theoretical and Computational Chemistry
Vapor phases
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Summary: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%. Graphical abstract Improved approach for predicting power conversion efficiencies (PCE) of designed molecules
ISSN:1610-2940
0948-5023
DOI:10.1007/s00894-019-4110-8