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Vol. 33 No. 9 (2021): Vol 33 Issue 9, 2021

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Density Functional Theory (DFT) Study of Electronic and Optical Properties of Donor (D)- Acceptor (A) Monomers Based on 2,7-Carbazole Linked with Some Acceptor Groups

https://doi.org/10.14233/ajchem.2021.23284
Charitha Annam
Department of Chemistry, Acharya Nagarjuna University, Nagarjuna Nagar-522510, India
N. Murali Krishna
Department of Chemistry, V.R. Siddhartha Engineering College, Kanuru, Vijayawada-520007, India
Mannam Subbarao
Department of Chemistry, Acharya Nagarjuna University, Nagarjuna Nagar-522510, India

Corresponding Author(s) : Mannam Subbarao

mannamsrao@gmail.com

Asian Journal of Chemistry, Vol. 33 No. 9 (2021): Vol 33 Issue 9, 2021

Abstract

In present study, a progression of low bandgap carbazole molecules was developed and rendered to increase their performance for organic solar cells. Thus, a design of D-A monomers from 2,7-carbazole donors (D) and a few acceptors (A) based D-A monomers was attempted. The calculation of the electronic and optical properties of the D-A monomers considered was based on the techniques of DFT and TD-DFT at the level of B3LYP with a basis set of 6-31G (d) in the gas and chlorobenzene. The HOMO and LUMO orbital energies, the bandgap energy (Eg), and the open-circuit voltage (VOC) were calculated in the gas and solvent phase. The impacts of the acceptor groups on the calculations and optoelectronic properties of these D-A monomers are discussed in the study of the link between the electronic structure and the optoelectronic properties. Some of these D-A monomers suggested that the after-effects of this work are a good possibility for formation of organic solar cells.

Keywords

Carbazole D-A monomers Electronic properties DFT TD-DFT HOMO and LUMO
Annam, C., Murali Krishna, N., & Subbarao, M. (2021). Density Functional Theory (DFT) Study of Electronic and Optical Properties of Donor (D)- Acceptor (A) Monomers Based on 2,7-Carbazole Linked with Some Acceptor Groups. Asian Journal of Chemistry, 33(9), 2073–2081. https://doi.org/10.14233/ajchem.2021.23284
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