Optoelectronic Properties of C60 and C70 Fullerene Derivatives: Designing and Evaluating Novel Candidates for Efficient P3HT Polymer Solar Cells.

Juganta K Roy,Jerzy Leszczynski,Supratik Kar

doi:10.3390/ma12142282

Juganta K Roy, Jerzy Leszczynski + Show 1 more

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https://doi.org/10.3390/ma12142282

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Journal: Materials	Publication Date: Jul 16, 2019
Citations: 17	License type: CC BY 4.0

Affiliation: Jackson State University

Abstract

Ten novel fullerene-derivatives (FDs) of C60 and C70 had been designed as acceptor for polymer solar cell (PSC) by employing the quantitative structure-property relationship (QSPR) model, which was developed strategically with a reasonably big pool of experimental power conversion efficiency (PCE) data. The QSPR model was checked and validated with stringent parameter and reliability of predicted PCE values of all designed FDs. They were assessed by the applicability domain (AD) and process randomization test. The predicted PCE of FDs range from 7.96 to 23.01. The obtained encouraging results led us to the additional theoretical analysis of the energetics and UV-Vis spectra of isolated dyes employing Density functional theory (DFT) and Time-dependent-DFT (TD-DFT) calculations using PBE/6-31G(d,p) and CAM-B3LYP/6-311G(d,p) level calculations, respectively. The FD4 is the best C60-derivatives candidates for PSCs as it has the lowest exciton binding energy, up-shifted lowest unoccupied molecular orbital (LUMO) energy level to increase open-circuit voltage (VOC) and strong absorption in the UV region. In case of C70-derivatives, FD7 is potential candidate for future PSCs due to its strong absorption in UV-Vis region and lower exciton binding energy with higher VOC. Our optoelectronic results strongly support the developed QSPR model equation. Analyzing QSPR model and optoelectronic parameters, we concluded that the FD1, FD2, FD4, and FD10 are the most potential candidates for acceptor fragment of fullerene-based PSC. The outcomes of tactical molecular design followed by the investigation of optoelectronic features are suggested to be employed as a significant resource for the synthesis of FDs as an acceptor of PSCs.

Highlights

Polymer solar cell (PSC) is a subject of discussion over the last decade due to its initial encouraging power conversion efficiency (PCE)
The quantitative structure-property relationship (QSPR) model led us to development of 10 novel FDs as acceptor including seven C60 and three C70
Based on the predicted PCE, optoelectronic properties of four FDs were evaluated by Density functional theory (DFT) and TDDFT

Summary

Introduction

Polymer solar cell (PSC) is a subject of discussion over the last decade due to its initial encouraging power conversion efficiency (PCE). Organic dye-sensitized solar cells (DSSCs) and perovskite solar systems outperform the PSCs based on better and efficient PCE. The PSC functions to another kind of solar cell through the conversion of photons into an electrical current. The most common types of PSC are fullerene-based and non-fullerene based where they act as acceptor fragment and the role of polymer is a donor. [2] experimentally showed that chlorinated non-fullerene acceptor-based PSC converts 16.5% of solar energy into an electrical current which is the highest reported PCE value for any non-fullerene PSCs till date Cuiet al. [2] experimentally showed that chlorinated non-fullerene acceptor-based PSC converts 16.5% of solar energy into an electrical current which is the highest reported PCE value for any non-fullerene PSCs till date

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