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

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,more » 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.« less

Authors:
ORCiD logo; ORCiD logo; ORCiD logo
Publication Date:
Research Org.:
Jackson State Univ., Jackson, MS (United States)
Sponsoring Org.:
USDOE Office of Science (SC); National Science Foundation (NSF)
OSTI Identifier:
1543015
Alternate Identifier(s):
OSTI ID: 1612922
Grant/Contract Number:  
SC0018322; OIA-1757220; OCI-1053575
Resource Type:
Published Article
Journal Name:
Materials
Additional Journal Information:
Journal Name: Materials Journal Volume: 12 Journal Issue: 14; Journal ID: ISSN 1996-1944
Publisher:
MDPI AG
Country of Publication:
Switzerland
Language:
English
Subject:
36 MATERIALS SCIENCE; materials science; DFT; fullerene derivative; P3HT; polymer solar cell; QSPR; TD-DFT

Citation Formats

Roy, Juganta K., Kar, Supratik, and Leszczynski, Jerzy. Optoelectronic Properties of C60 and C70 Fullerene Derivatives: Designing and Evaluating Novel Candidates for Efficient P3HT Polymer Solar Cells. Switzerland: N. p., 2019. Web. doi:10.3390/ma12142282.
Roy, Juganta K., Kar, Supratik, & Leszczynski, Jerzy. Optoelectronic Properties of C60 and C70 Fullerene Derivatives: Designing and Evaluating Novel Candidates for Efficient P3HT Polymer Solar Cells. Switzerland. doi:10.3390/ma12142282.
Roy, Juganta K., Kar, Supratik, and Leszczynski, Jerzy. Tue . "Optoelectronic Properties of C60 and C70 Fullerene Derivatives: Designing and Evaluating Novel Candidates for Efficient P3HT Polymer Solar Cells". Switzerland. doi:10.3390/ma12142282.
@article{osti_1543015,
title = {Optoelectronic Properties of C60 and C70 Fullerene Derivatives: Designing and Evaluating Novel Candidates for Efficient P3HT Polymer Solar Cells},
author = {Roy, Juganta K. and Kar, Supratik and Leszczynski, Jerzy},
abstractNote = {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.},
doi = {10.3390/ma12142282},
journal = {Materials},
number = 14,
volume = 12,
place = {Switzerland},
year = {2019},
month = {7}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.3390/ma12142282

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Works referenced in this record:

High Photovoltaic Performance of a Low-Bandgap Polymer
journal, November 2006


A photophysical study of PCBM thin films
journal, September 2007


High-Efficiency Polymer Solar Cells Enhanced by Solvent Treatment
journal, January 2013

  • Zhou, Huiqiong; Zhang, Yuan; Seifter, Jason
  • Advanced Materials, Vol. 25, Issue 11
  • DOI: 10.1002/adma.201204306

Fullerene derivative acceptors for high performance polymer solar cells
journal, January 2011

  • He, Youjun; Li, Yongfang
  • Phys. Chem. Chem. Phys., Vol. 13, Issue 6
  • DOI: 10.1039/C0CP01178A

Enhanced Performance and Stability of a Polymer Solar Cell by Incorporation of Vertically Aligned, Cross-Linked Fullerene Nanorods
journal, August 2011

  • Chang, Chih-Yu; Wu, Cheng-En; Chen, Shih-Yung
  • Angewandte Chemie International Edition, Vol. 50, Issue 40
  • DOI: 10.1002/anie.201103782

Conjugated Polymers: Evaluating DFT Methods for More Accurate Orbital Energy Modeling
journal, May 2013

  • McCormick, Theresa M.; Bridges, Colin R.; Carrera, Elisa I.
  • Macromolecules, Vol. 46, Issue 10
  • DOI: 10.1021/ma4005023

A quantitative structure-property relationship study of the photovoltaic performance of phenothiazine dyes
journal, March 2015


High efficiency P3HT:PCBM solar cells with an inserted PCBM layer
journal, January 2014

  • Chi, Dan; Qu, Shengchun; Wang, Zhanguo
  • Journal of Materials Chemistry C, Vol. 2, Issue 22
  • DOI: 10.1039/c4tc00003j

Below-Gap Excitation of π -Conjugated Polymer-Fullerene Blends: Implications for Bulk Organic Heterojunction Solar Cells
journal, July 2008


Structural and electronic properties of the P3HT–PCBM dimer: A theoretical Study
journal, September 2014

  • Gutiérrez-González, Israel; Molina-Brito, Bertha; Götz, Andreas W.
  • Chemical Physics Letters, Vol. 612
  • DOI: 10.1016/j.cplett.2014.08.030

Fluorinated Copolymer PCPDTBT with Enhanced Open-Circuit Voltage and Reduced Recombination for Highly Efficient Polymer Solar Cells
journal, August 2012

  • Albrecht, Steve; Janietz, Silvia; Schindler, Wolfram
  • Journal of the American Chemical Society, Vol. 134, Issue 36
  • DOI: 10.1021/ja305039j

Effects of Dispersion Forces on Structure and Photoinduced Charge Separation in Organic Photovoltaics
journal, September 2017

  • Martínez, Juan Pablo; Trujillo-González, Daniel Eduardo; Götz, Andreas W.
  • The Journal of Physical Chemistry C, Vol. 121, Issue 37
  • DOI: 10.1021/acs.jpcc.7b05107

Solution-processed bulk heterojunction organic solar cells based on an oligothiophene derivative
journal, July 2010

  • Yin, Bin; Yang, Liying; Liu, Yongsheng
  • Applied Physics Letters, Vol. 97, Issue 2
  • DOI: 10.1063/1.3460911

Comparative Studies on Some Metrics for External Validation of QSPR Models
journal, January 2012

  • Roy, Kunal; Mitra, Indrani; Kar, Supratik
  • Journal of Chemical Information and Modeling, Vol. 52, Issue 2
  • DOI: 10.1021/ci200520g

Organic and solution-processed tandem solar cells with 17.3% efficiency
journal, August 2018


Polythiophene based bulk heterojunction solar cells: Morphology and its implications
journal, July 2006


Bulk heterojunction solar cells with internal quantum efficiency approaching 100%
journal, April 2009

  • Park, Sung Heum; Roy, Anshuman; Beaupré, Serge
  • Nature Photonics, Vol. 3, Issue 5, p. 297-302
  • DOI: 10.1038/nphoton.2009.69

Beware of q2!
journal, January 2002


Low bandgap polymers for photon harvesting in bulk heterojunction solar cells
journal, January 2004

  • Winder, Christoph; Sariciftci, Niyazi Serdar
  • Journal of Materials Chemistry, Vol. 14, Issue 7
  • DOI: 10.1039/b306630d

Polymer–Fullerene Composite Solar Cells
journal, January 2008

  • Thompson, Barry C.; Fréchet, Jean M. J.
  • Angewandte Chemie International Edition, Vol. 47, Issue 1, p. 58-77
  • DOI: 10.1002/anie.200702506

Manipulating regioregular poly(3-hexylthiophene) : [6,6]-phenyl-C61-butyric acid methyl ester blends—route towards high efficiency polymer solar cells
journal, January 2007

  • Li, Gang; Shrotriya, Vishal; Yao, Yan
  • Journal of Materials Chemistry, Vol. 17, Issue 30
  • DOI: 10.1039/b703075b

A cascaded QSAR model for efficient prediction of overall power conversion efficiency of all-organic dye-sensitized solar cells
journal, March 2015

  • Li, Hongzhi; Zhong, Ziyan; Li, Lin
  • Journal of Computational Chemistry, Vol. 36, Issue 14
  • DOI: 10.1002/jcc.23886

A Wide Band Gap Polymer with a Deep Highest Occupied Molecular Orbital Level Enables 14.2% Efficiency in Polymer Solar Cells
journal, May 2018

  • Li, Sunsun; Ye, Long; Zhao, Wenchao
  • Journal of the American Chemical Society, Vol. 140, Issue 23
  • DOI: 10.1021/jacs.8b02695

High-Yield Synthesis and Electrochemical and Photovoltaic Properties of Indene-C70 Bisadduct
journal, August 2010

  • He, Youjun; Zhao, Guangjin; Peng, Bo
  • Advanced Functional Materials, Vol. 20, Issue 19
  • DOI: 10.1002/adfm.201001122

Ultrafast Studies of Charge Generation in PCBM:P3HT Blend Films following Excitation of the Fullerene PCBM
journal, January 2009

  • Cook, Steffan; Katoh, Ruyzi; Furube, Akihiro
  • The Journal of Physical Chemistry C, Vol. 113, Issue 6
  • DOI: 10.1021/jp8050774

QSAR analysis of the toxicity of nitroaromatics in Tetrahymena pyriformis : structural factors and possible modes of action
journal, July 2011

  • Artemenko, A. G.; Muratov, E. N.; Kuz’min, V. E.
  • SAR and QSAR in Environmental Research, Vol. 22, Issue 5-6
  • DOI: 10.1080/1062936X.2011.569950

Absorption spectra modification in poly(3-hexylthiophene):methanofullerene blend thin films
journal, August 2005


Over 16% efficiency organic photovoltaic cells enabled by a chlorinated acceptor with increased open-circuit voltages
journal, June 2019


Time-dependent density functional theory for molecules in liquid solutions
journal, September 2001

  • Cossi, Maurizio; Barone, Vincenzo
  • The Journal of Chemical Physics, Vol. 115, Issue 10
  • DOI: 10.1063/1.1394921

External Validation and Prediction Employing the Predictive Squared Correlation Coefficient — Test Set Activity Mean vs Training Set Activity Mean
journal, October 2008

  • Schüürmann, Gerrit; Ebert, Ralf-Uwe; Chen, Jingwen
  • Journal of Chemical Information and Modeling, Vol. 48, Issue 11
  • DOI: 10.1021/ci800253u

In silico designing of power conversion efficient organic lead dyes for solar cells using todays innovative approaches to assure renewable energy for future
journal, June 2017

  • Kar, Supratik; Roy, Juganta K.; Leszczynski, Jerzy
  • npj Computational Materials, Vol. 3, Issue 1
  • DOI: 10.1038/s41524-017-0025-z