ArticleRSC advances2023
Novel A-π-D-π-A type non-fullerene acceptors of dithienyl diketopyrropopyrrole derivatives to enhance organic photovoltaic applications: a DFT study.
Article in RSC advances, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Development of Dopant-Free N,N'-Bicarbazole-Based Hole Transport Materials for Efficient Perovskite Solar Cells.International journal of molecular sciences · 2024Article
- Tuning optoelectronic properties of indandione-based D-A materials by malononitrile group acceptors: A DFT and TD-DFT approach.Journal of molecular modeling · 2024Article
- Engineering of the Central Core on DBD-Based Materials with Improved Power-Conversion Efficiency by Using the DFT Approach.ACS omega · 2024Article
- Designing Thieno[3,4-ACS omega · 2024Article
- Article
- Theoretical design and evaluation of efficient small donor molecules for organic solar cells.Journal of molecular modeling · 2023Article
- A narrow band gap non-fullerene electron acceptor based on a dithieno-3,2-RSC advances · 2023Article
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Authors and funding
10 authors.
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Abstract
To boost the photovoltaic attributes of organic photovoltaic cells, seven dithienyl diketopyrropopyrrole (TDPP) donor-based A-π-D-π-A (acceptor-bridge-donor-bridge-acceptor) type molecules (TM1-TM7) were formulated by modifying the electron accepting ends of the reference molecule (TMR). Optical and quantum chemical parameters of seven synthesized molecules were investigated using density functional theory with the MPW1PW91/6-31G(d,p) functional. Several parameters that can be used to measure and improve the efficiency of solar cells have been analyzed and summed up. These parameters include binding energy of exciton, excitation energy of electron, reorganization energies, dipole moment, molecular electrostatic potential, charge mobility, wavelength of maximum absorption, open circuit voltage, short circuit current, fill factor, density of states, transition density matrices, as well as iso-surface and non-covalent interactions. Thus, all of our proposed structures are perceived to be superior to the reference in terms of the maximum possible solar energy yield in solar cells with bulk heterojunctions, as determined by analyses of our designed molecules for the aforementioned parameters.
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