Molecular engineering with benzothiophene based bracing units to improve the photovoltaic properties of the naphthalene core based chromophores.

Muhammad Adnan Asghar, Iqra Shafiq, Sadia Jamal, Khalid Abdullah Alrashidi, Ke Chen

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Article in Scientific reports, 2025. 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 authors.

Muhammad Adnan Asghar *Department of Chemistry, Division of Science and Technology, University of Education, Lahore, Pakistan. adnan.muhammad@ue.edu.pk.

Iqra Shafiq *Institute of Chemistry, Khwaja Fareed University of Engineering & Information Technology, Rahim Yar Khan, 64200, Pakistan.

Sadia JamalInstitute of Chemistry, Khwaja Fareed University of Engineering & Information Technology, Rahim Yar Khan, 64200, Pakistan.

Khalid Abdullah AlrashidiDepartment of Chemistry, College of Science, King Saud University, Riyadh, Saudi Arabia.

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

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

A series of fused naphthalene-based chromophores (PT1-PT7) with an A-π-A configuration was designed through reference compound (PTR) for photovoltaic materials. Structural tailoring was done by incorporating benzothiophene (BT) based acceptor groups at the peripheral positions. Quantum chemical calculations were accomplished at MPW1PW91/6-31(d, p) functional to explore the fundamental photovoltaic and electronic characteristics of newly designed chromophores. Structural modeling with efficient BT-based acceptors had marked an impact on the absorption spectra across all derivatives, leading to a reduction in band gaps. The PT1-PT7 compounds displayed a band gap in the span of 2.267 to 2.137 eV, and broader absorption spectra of 685.109 to 718.666 nm in chloroform. The significant exciton dissociation rate was investigated for entitled compounds due to their smaller binding energy values (E

Indexed as

BenzothiopheneFrontier molecular orbitalNon-fullerenePhotovoltaicTransition density matrix

Identifiers

PMID40702029

DOI10.1038/s41598-025-02101-z

PMCPMC12287449

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.