• DFT and TD-DFT computational investigations of diphenyl polyene derivatives for optoelectronic application

• # Fulltext

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

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

• # Bulletin of Materials Science

Volume 46, 2023
All articles
Continuous Article Publishing mode

• # 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
Chemical Sciences 2020