Tuning the electronic and photovoltaic properties of naphthalene diamine through molecular engineering with efficient acceptors: a quantum chemical study.

Iqra Shafiq, Zain Tariq, Ayesha Asghar, Khalid Mahmood, Muhammad Imran, Ke Chen

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Article in Scientific reports, 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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6 authors.

Iqra ShafiqInstitute of Chemistry, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, 64200, Pakistan.

Zain TariqInstitute of Chemistry, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, 64200, Pakistan.

Ayesha AsgharInstitute of Chemistry, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, 64200, Pakistan.

Khalid MahmoodInstitute of Chemical Sciences, Bahauddin Zakariya University, Multan, Pakistan. khalidmahmood@bzu.edu.pk.

Muhammad ImranDepartment of Chemistry, Faculty of Science, King Khalid University, P.O. Box 9004, 61413, Abha, Saudi Arabia.

Ke ChenDepartment of Infectious Diseases, The Affiliated Hospital of Southwest Medical University, Luzhou, 646000, China. chen_ke@swmu.edu.cn.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Non-fullerene-based organic solar cells (NF-OSCs) have emerged as promising photovoltaic systems owing to their tunable optoelectronic properties and enhanced power conversion efficiencies. Currently, three series of naphthalene-1,5-diamine (NDA)-based compounds(NBT1-NBT4, NBT5-NBT8, and NBT9-NBT12) featuring an A1-π1-A2-π2-A2-π1-A1 configuration were rationally designed through terminal modifications with thiophene linkers, malononitrile (MN)-based and benzothiophene (BT) based acceptor units. Quantum chemical calculations were performed at the MPW1PW91/6-311G(d, p) level to investigate their electronic, optical, and photovoltaic characteristics. Comprehensive analyses, including frontier molecular orbitals (FMOs), global reactivity parameters (GRPs), density of states (DOS), UV-Vis absorption spectra, transition density matrix (TDM), electron-hole distribution, and open-circuit voltage (V

Indexed as

DFTGlobal reactivity parametersNaphthalene-diamineOrganic solar cellsPhotovoltaic properties

Identifiers

PMID42203817

DOI10.1038/s41598-026-48264-1

PMCPMC13462114

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