Perylene Diimides (PDI) with Electronic Donor Core-Substituted Structures for Application of Solar Cell Materials by Theoretical Study (Showing PCE > 18.7%).

Ali Raza Ayub, Sidra Rafiq, Umer Yaqoob, Salba, Hui Li

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In one paragraph

Review in Journal of fluorescence, 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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0citing papers in PubMed

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1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

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0 citing papers in PubMed.

No citing paper in PubMed yet.

4 · The record

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5 · Who and what money

Authors and funding

5 authors.

Ali Raza AyubKey Laboratory of Clusters Science of Ministry of Education, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 100081, P. R. China.

Sidra RafiqDepartment of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan.

Umer YaqoobDepartment of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan.

SalbaDepartment of Chemical Physics, University of Science and Technology of China, Hefei, China.

Hui LiKey Laboratory of Clusters Science of Ministry of Education, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 100081, P. R. China. lihui@bit.edu.cn.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Five novel unfused non-fullerene acceptors were rationally designed via molecular engineering of a benchmark PDI-based molecule, achieving predicted power conversion efficiencies (PCEs) exceeding 18.7%. Comprehensive theoretical investigations employing density functional theory (DFT) and time-dependent DFT (TD-DFT) with the 6-31G(d, p) basis set elucidated the planarity of molecular geometries, molecular electrostatic potential (MEP) distributions, excitation energies, light-harvesting efficiencies, molar absorption coefficients, binding energies, density of states, and transition density matrices. The tailored structures exhibit strong optical absorption in the 589-618 nm range and favorable ealectronic transitions, as demonstrated by UV-Vis spectral simulations and transition density matrix analyses. Enhanced photovoltaic characteristics were observed, including reduced hole reorganization energies (as low as -0.26 eV, compared to 0.30 eV for the reference PDI), optimal open-circuit voltages (V

Indexed as

Electronic donor core-substitutedPerylene diimides (PDI)Theoretical studyTransition density matrix

Identifiers

PMID41045413

DOI10.1007/s10895-025-04499-1

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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.