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      Permanent link:
      https://www.ias.ac.in/article/fulltext/boms/045/0223

    • Keywords

       

      DFT; computational investigations; diphenyl polyene derivatives; optoelectronic application.

    • Abstract

       

      In this study, seven diphenylpolyene (DPPE) derivatives have been designed with the aim of studying its application for bulk heterojunction (BHJ) solar cell. These DPPE derivatives were designed based on the extended system of conjugated ${\pi}$-systems. Density functional theory has been used to study the electronic and geometric properties of DPPE derivatives. A comparative study of absorption properties has been carried out using B3LYP and CAM-B3LYP methods. The electrostatic potential plots indicated significant charge transfer characteristics for all the designed molecules. The $E_{gap}$ calculated for all the molecules have shown potential application for BHJ solar cell, where best results were obtained for DPPE7 derivative containing electron-withdrawing groups at the acceptor unit. The $E_{gap}$ is the lowest in this derivative and have shown the most favourable photoelectronic properties.

    • Author Affiliations

       

      TEODORA KNEŽ EVIĆ1 JOYDEEP BISWAS2 BANDITA DATTA3

      1. Faculty of Natural Sciences and Mathematics, Department of Chemistry, University of Banja Luka, 78000 Banja Luka, Bosnia and Herzegovina
      2. Department of Chemistry, Sikkim Manipal Institute of Technology, Sikkim Manipal University, East Sikkim 737136, India
      3. Department of Chemistry, Amity Institute of Applied Science, Amity University, Kolkata 700156, India

    • Dates

       
      Published
      7 November 2022
      Manuscript received
      24 February 2022
      Accepted
      14 July 2022
      Final version published online
      7 November 2022

  • Bulletin of Materials Science | News

    • Dr Shanti Swarup Bhatnagar for Science and Technology

      Posted on October 12, 2020

      Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
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      Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
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    • Editorial Note on Continuous Article Publication

      Posted on July 25, 2019

      Click here for Editorial Note on CAP Mode

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