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Analysis molecular design of novel D-A-Di-A-D conjugated compounds for high-efficiency organic solar cells

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Abstract

Context

The work described in this section uses DFT/TD-DFT/B3LYP/6-31G (d,p) (density functional theory and time-dependent density functional theory) to study and simulate the structural, optoelectronic, and optical properties of a series of conjugated compounds based on a modular D-A-Di-A-D architecture. These compounds integrate the D donor unit (carbazole), the A acceptor unit (benzothiadiazole) and various Di donor units. Using AMPS-1D (analysis of micronic structure and photonics), work has been carried out to evaluate the photovoltaic performance of these conjugated compounds in the context of organic solar cells. The compounds show variable performance in terms of energy conversion efficiency, ranging from 7.11 to 11.70%. The addition of a PEDOT layer between the active layer and the anode results in a significant improvement in photovoltaic performance, with energy conversion efficiencies of up to 15.31%, the highest value achieved. The use of ZnO as an intermediate layer remarkably improves photovoltaic performance for all compounds, with notable energy conversion efficiencies reaching 17.13%, 17.20%, and 18%. All in all, the compounds studied present promising prospects as viable candidates for organic block heterojunction (BHJ) solar cell applications.

Methods

DFT/TD-DFT/B3LYP/6-31G (d,p), these acronyms stand for the computational methods used to study the properties of compounds. DFT, for “Density Functional Theory”, is a quantum computation method used to describe the electronic and structural properties of molecular systems. TD-DFT, for “Time-Dependent Density Functional Theory”, is an extension of DFT that allows the treatment of optical and excitation properties. B3LYP is a density functional frequently used in DFT to calculate molecular properties. In addition, 6-31G (d,p) refers to a basic wave function used to approximate the distribution of electrons in molecules. AMPS-1D, or “Analysis of Micro and Photonic Structure”, is a modeling tool for studying the photovoltaic properties of multilayer structures, particularly in the context of organic solar cells.

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Authors and Affiliations

  1. High School of Technology, (ESTM), Modeling, Materials and Systems Control (MMSC), Computer Engineering and Intelligent Electrical Systems (2ISEI), Moulay Ismail University, Meknes, Morocco

    Imane EL Mhamedi, Zakaria EL Malki & Anass EL Karkri

  2. MCNS Laboratory, Faculty of Science, University Moulay Ismail, Meknes and EST Khenifra, Sultan Moulay Slimane University, Beni Mellal, Morocco

    Mohammed Bouachrine

Authors
  1. Imane EL Mhamedi
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  2. Zakaria EL Malki
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  3. Anass EL Karkri
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  4. Mohammed Bouachrine
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Contributions

Zakaria EL Malki and Mohammad Bouachrine wrote the first version of the manuscript, while Imane EL Mhamedi and Anass EL Karkri were responsible for the main content. In addition, Imane EL Mhamedi was responsible for creating the figures. The final manuscript was approved by all authors after thorough reading and revision.

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Correspondence to Imane EL Mhamedi.

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EL Mhamedi, I., EL Malki, Z., EL Karkri, A. et al. Analysis molecular design of novel D-A-Di-A-D conjugated compounds for high-efficiency organic solar cells. J Mol Model 29, 324 (2023). https://doi.org/10.1007/s00894-023-05729-8

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