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

Roy, Juganta K.; Kar, Supratik; Leszczynski, Jerzy

doi:10.3390/ma12142282

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

Journal Article · Tue Jul 16 00:00:00 EDT 2019 · Materials

DOI:https://doi.org/10.3390/ma12142282· OSTI ID:1543015

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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.

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Research Organization:: Jackson State Univ., Jackson, MS (United States)

Sponsoring Organization:: USDOE Office of Science (SC); National Science Foundation (NSF)

Grant/Contract Number:: SC0018322; OIA-1757220; OCI-1053575

OSTI ID:: 1543015

Alternate ID(s):: OSTI ID: 1612922

Journal Information:: Materials, Journal Name: Materials Vol. 12 Journal Issue: 14; ISSN 1996-1944

Publisher:: MDPI AGCopyright Statement

Country of Publication:: Switzerland

Language:: English

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Cited by: 8 works

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

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