From molecular design to high performance: interpreting the combined effect of π-linkers and acceptor groups in benzotriazole-based non-fullerene acceptors.

Komal Ateeq, Muhammad Kamran Shehzad, Yasir Altaf, Maaz Ur Rehman, Rabia Bassran, Muhammad Farhan Waris, Fahim Ahmed, Farasat Haider, Basit Ali

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Article in RSC advances, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 · Who and what money

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9 authors.

Komal AteeqDepartment of Chemistry, Division of Science and Technology, University of Education Lahore 54770 Pakistan.

Muhammad Kamran ShehzadSchool of Materials Science and Engineering, Hefei University of Technology Hefei 230009 China.

Yasir AltafDepartment of Chemistry, Division of Science and Technology, University of Education Lahore 54770 Pakistan.ORCID https://orcid.org/0000-0001-7509-6500

Maaz Ur RehmanDepartment of Chemistry, Division of Science and Technology, University of Education Lahore 54770 Pakistan.

Rabia BassranDepartment of Chemistry, Division of Science and Technology, University of Education Lahore 54770 Pakistan.

Muhammad Farhan WarisDepartment of Chemistry, Division of Science and Technology, University of Education Lahore 54770 Pakistan.ORCID https://orcid.org/0009-0009-0787-0635

Fahim AhmedDepartment of Physics, University of Sargodha 40100 Sargodha Pakistan.ORCID https://orcid.org/0000-0001-5530-9492

Farasat HaiderInternational Graduate School of Nanoscience and Technology, College of Interdisciplinary and Integrative Studies, Chulalongkorn University Bangkok 10330 Thailand.

Basit AliDepartment of Chemistry and Materials Science, School of Chemical Engineering, Aalto University P.O. Box 16100 FI-00076 Aalto Finland basit.ali@aalto.fi.ORCID https://orcid.org/0000-0002-6272-486X

Funding

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6 · The paper itself

Abstract

The combined effect of π-linkers and terminal groups presents a powerful yet underexplored strategy for boosting the performance of benzotriazole (BZ)-based non-fullerene acceptors (NFAs). In this computational study, we employ density functional theory (DFT) and time-dependent DFT (TD-DFT) to design and evaluate the photovoltaic performance of five benzotriazole (BZ)-core-based non-fullerene small molecule acceptors (BD1-BD5). These molecules are engineered by modifying the terminal acceptor groups of a reference structure (BZE-31) and incorporating a methyl thieno[3,4-

Identifiers

PMID42898668

DOI10.1039/d6ra05880a

PMCPMC13678501

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