Theoretical study on the efficiency of new organic dyes based on (E)-2-(2-(thiophen-3-yl)vinyl)-1,1'-bipyrrole as dye-sensitized solar cell sensitizers

Abstract

Dye-sensitized solar cells (DSSCs) have gained critical importance as a leading emerging photovoltaic technology for low-cost power generation due to their simple production, light weight, applicability to the development of flexible photovoltaic devices, and use of abundant and inexpensive materials, including advantageous metal-free organic dyes. In this context, as a continuation of our work on DSSCs, a theoretical examination using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) was conducted to evaluate the photovoltaic performance of eight new organic dyes. Each dye contains an electron donor group ((E)-2-(2-(thiophen-3-yl)vinyl)-1,1′-bipyrrole), an electron acceptor group (cyanoacrylic acid (CCA)), and four auxiliary donor/acceptor groups, i.e., 3,4-ethylenedioxythiophene (EDOT), furan/benzothiadiazole (BTZ), diketopyrrolopyrrole (DPP) linked to π-conjugated bridges such as styrene or thiophene. We calculated several parameters for each dye, including E_HOMO, E_LUMO, E_gap, λ_max, E_ex, pen-circuit photovoltage (V_OC), light harvesting efficiency (LHE), regeneration driving force (ΔG_reg), electron injection driving force (ΔG_inject), and excitation lifetime (τ) to determine the photovoltaic efficiency of each dye. The results showed that the new dyes exhibited good performance and remarkable energy-conversion efficiencies. Additionally, all investigated dyes posed as promising candidates for the generation of effective DSSC sensitizers, particularly M₆, which contained a styrene-linked EDOT auxiliary donor group.

Keywords

Bipyrrole / DFT/TD-DFT / DSSC / Theoretical study / Quantum modelling / π-bridge

Declaration of Competing Interest

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

CRediT authorship contribution statement

Mohammed Ouachekradi: Writing - review & editing, Writing original draft, Visualization, Methodology, Investigation, Formal analysis, Data curation, Conceptualization. Mohammed Elkabous: Writing - review & editing, Formal analysis. Yasser Karzazi: Writing - review & editing, Validation, Supervision, Methodology.

Acknowledgements

We express our sincere appreciation to the Center of Doctoral Studies (CEDOC) at Mohammed I University for their support. Furthermore, we wish to thank the reviewers for their constructive feedback and suggestions, which greatly improved the clarity and rigor of this paper.

Supplementary materials

Supplementary material associated with this article can be found, in the online version, at doi:10.1016/j.chphma.2024.06.008.

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