Designing and theoretical study of benzocarbazole-based D-π-D type small molecules donor for organic solar cells

Hanane Etabti; Asmae Fitri; Adil Touimi Benjelloun; Mohammed Benzakour; Mohammed Mcharfi

doi:10.1016/j.jmgm.2023.108455

Designing and theoretical study of benzocarbazole-based D-π-D type small molecules donor for organic solar cells

J Mol Graph Model. 2023 Jun:121:108455. doi: 10.1016/j.jmgm.2023.108455. Epub 2023 Mar 20.

Authors

Hanane Etabti¹, Asmae Fitri², Adil Touimi Benjelloun², Mohammed Benzakour², Mohammed Mcharfi²

Affiliations

¹ LIMAS, Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, Fez, Morocco. Electronic address: etabti.hanane@gmail.com.
² LIMAS, Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, Fez, Morocco.

PMID: 36965230
DOI: 10.1016/j.jmgm.2023.108455

Abstract

Seven new molecules (S1-S7) of D-π-D type have been designed for organic photovoltaic applications. The DFT and TD-DFT methods were used to investigate the effect of different central bridge groups on the geometric, optoelectronic, and charge transport properties of the constructed molecules. Among them, S4 and S6 have the lowest energy band gap and a red shift in the absorption spectra, revealing the perfect relationship between the central bridge and the strong electron withdrawal character through extended conjugation. Similarly, S6 explored the lowest reorganization energy (RE) value for electron and hole revealing its enhanced charge transition, also shows better ICT characteristics with its highest NLO properties. Compound S4 showed the smallest value of ΔE_L-L and E_b, and the highest V_oc due to its low HOMO, which improves the photocurrent density of the devices. Thus, the results suggest that bridge modification is a practical strategy to improve the efficiency of OSCs.

Keywords: Benzocarbazole; D-π-D; DFT and TD-DFT analysis; Organic solar cells; Photovoltaic properties.

MeSH terms

Density Functional Theory
Electrons*
Humans
Models, Theoretical
Osteosclerosis*