A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynamics simulations

Yu, Tao; Fabunmi, Florence; Huang, Jingsong; Sumpter, Bobby G.; Jakowski, Jacek

doi:10.1002/jcc.25749

Title: A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynamics simulations

Abstract

We propose a fast and accurate calculation method to compute the electronic couplings between molecular units in a thiophene-ring-based polymer chain mimicking a real organic semiconducting polymer, poly(3-hexylthiophene). Through a unit block diabatization scheme, the method employed minimal number of diabatic orbitals to compute the site energies and electronic couplings, which were validated by comparing with benchmark density functional theory calculations. In addition, by using the obtained electronic couplings, a quantum dynamics simulation was carried out to propagate a hole initially localized in a thiophene-ring unit of the polymer chain. Here, this work establishes a simple, efficient, and robust means for the simulation of electron or hole transfer processes in organic semiconducting materials, an important capability for study and understanding of the class of organic optoelectronic and photovoltaic materials.

Authors:

^[1]; Fabunmi, Florence ^[1];

^[2];

^[3];

^[3]

Tennessee Technological Univ., Cookeville, TN (United States). Dept. of Chemistry
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center of Nanophase Materials Sciences & Computational Sciences and Engineering Division
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center of Nanophase Materials Sciences & Computational Sciences and Engineering Division

Publication Date:: Wed Dec 12 00:00:00 EST 2018

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1488703

Alternate Identifier(s):: OSTI ID: 1485692

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Computational Chemistry

Additional Journal Information:: Journal Volume: 40; Journal Issue: 2; Journal ID: ISSN 0192-8651

Publisher:: Wiley

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; band structure; electronic structure; quantum dynamics; DFT; conducting polymers

Citation Formats


                    Yu, Tao, Fabunmi, Florence, Huang, Jingsong, Sumpter, Bobby G., and Jakowski, Jacek. A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynamics simulations.  United States: N. p., 2018. 
Web.  doi:10.1002/jcc.25749.

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                    Yu, Tao, Fabunmi, Florence, Huang, Jingsong, Sumpter, Bobby G., & Jakowski, Jacek. A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynamics simulations.  United States.  https://doi.org/10.1002/jcc.25749

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                    Yu, Tao, Fabunmi, Florence, Huang, Jingsong, Sumpter, Bobby G., and Jakowski, Jacek. Wed .  
"A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynamics simulations".  United States.  https://doi.org/10.1002/jcc.25749.  https://www.osti.gov/servlets/purl/1488703.

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@article{osti_1488703,

  title        = {A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynamics simulations},

  author       = {Yu, Tao and Fabunmi, Florence and Huang, Jingsong and Sumpter, Bobby G. and Jakowski, Jacek},

  abstractNote = {We propose a fast and accurate calculation method to compute the electronic couplings between molecular units in a thiophene-ring-based polymer chain mimicking a real organic semiconducting polymer, poly(3-hexylthiophene). Through a unit block diabatization scheme, the method employed minimal number of diabatic orbitals to compute the site energies and electronic couplings, which were validated by comparing with benchmark density functional theory calculations. In addition, by using the obtained electronic couplings, a quantum dynamics simulation was carried out to propagate a hole initially localized in a thiophene-ring unit of the polymer chain. Here, this work establishes a simple, efficient, and robust means for the simulation of electron or hole transfer processes in organic semiconducting materials, an important capability for study and understanding of the class of organic optoelectronic and photovoltaic materials.},

  doi          = {10.1002/jcc.25749},

  journal      = {Journal of Computational Chemistry},

  number       = 2,

  volume       = 40,

  place        = {United States},

  year         = {Wed Dec 12 00:00:00 EST 2018},

  month        = {Wed Dec 12 00:00:00 EST 2018}

}

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Title: A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynamics simulations

Abstract

Citation Formats

Implementation and benchmark tests of the DFTB method and its application in the ONIOM method journal, January 2009

The Structure of Electronic Excitation Levels in Insulating Crystals journal, August 1937

Preparation of thermostable and electric-conducting poly(2,5-thienylene) journal, January 1980

Charge Trapping at the Step Edges of TiO 2 Anatase (101) journal, March 2014

Electronic-Structure Theory of Organic Semiconductors: Charge-Transport Parameters and Metal/Organic Interfaces journal, July 2013

Density functional tight binding: values of semi-empirical methods in an ab initio era journal, January 2014

Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals journal, September 1969

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states journal, February 2009

Charge Transport in Organic Semiconductors journal, April 2007

Probing Charge Transport in π-Stacked Fluorene-Based Systems journal, May 2006

Time-dependent quantum dynamical simulations of C 2 condensation under extreme conditions journal, January 2012

A Strategy for Revealing the Packing in Semicrystalline π-Conjugated Polymers: Crystal Structure of Bulk Poly-3-hexyl-thiophene (P3HT) journal, October 2012

Dynamical Simulation of Electron Transfer Processes in Alkanethiolate Self-Assembled Monolayers at the Au(111) Surface journal, November 2013

Understanding How Isotopes Affect Charge Transfer in P3HT/PCBM: A Quantum Trajectory-Electronic Structure Study with Nonlinear Quantum Corrections journal, August 2016

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Voltage Losses in Organic Solar Cells: Understanding the Contributions of Intramolecular Vibrations to Nonradiative Recombinations journal, December 2017

Modeling Charge Transfer in Fullerene Collisions via Real-Time Electron Dynamics journal, May 2012

Liouville–von Neumann molecular dynamics journal, June 2009

Effect of annealing on the electronic structure of poly(3-hexylthiophene) thin film journal, January 2010

Crystal step edges can trap electrons on the surfaces of n-type organic semiconductors journal, May 2018

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Deuteration as a Means to Tune Crystallinity of Conducting Polymers journal, August 2017

Density functional tight binding journal, March 2014

Poly(3-hexylthiophene): synthetic methodologies and properties in bulk heterojunction solar cells journal, January 2012

Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets journal, April 1984

Analytic Properties of Bloch Waves and Wannier Functions journal, August 1959

Orthogonal Orbitals and Generalized Wannier Functions journal, January 1963

π-Conjugated Polymers for Organic Electronics and Photovoltaic Cell Applications † journal, February 2011

Photoinduced electron transfer processes in dye-semiconductor systems with different spacer groups journal, December 2012

Organic photovoltaics journal, January 2009

An experimental and computational study of donor-linker-acceptor block copolymers for organic photovoltaics journal, August 2018

Self‐Consistent Molecular Orbital Methods. XIV. An Extended Gaussian‐Type Basis for Molecular Orbital Studies of Organic Molecules. Inclusion of Second Row Elements journal, June 1972

Density functional tight binding: application to organic and biological molecules: Density functional tight binding journal, June 2013

On the Non‐Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals journal, March 1950

Self‐Consistent Molecular Orbital Methods. XIII. An Extended Gaussian‐Type Basis for Boron journal, April 1972

Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules journal, March 1972

A Strategy for Revealing the Packing in Semicrystalline π-Conjugated Polymers: Crystal Structure of Bulk Poly-3-hexyl-thiophene (P3HT) journal, October 2012

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Implementation and benchmark tests of the DFTB method and its application in the ONIOM method
journal, January 2009

The Structure of Electronic Excitation Levels in Insulating Crystals
journal, August 1937

Preparation of thermostable and electric-conducting poly(2,5-thienylene)
journal, January 1980

Charge Trapping at the Step Edges of TiO ₂ Anatase (101)
journal, March 2014

Electronic-Structure Theory of Organic Semiconductors: Charge-Transport Parameters and Metal/Organic Interfaces
journal, July 2013

Density functional tight binding: values of semi-empirical methods in an ab initio era
journal, January 2014

Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals
journal, September 1969

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states
journal, February 2009

Charge Transport in Organic Semiconductors
journal, April 2007

Probing Charge Transport in π-Stacked Fluorene-Based Systems
journal, May 2006

Time-dependent quantum dynamical simulations of C ₂ condensation under extreme conditions
journal, January 2012

A Strategy for Revealing the Packing in Semicrystalline π-Conjugated Polymers: Crystal Structure of Bulk Poly-3-hexyl-thiophene (P3HT)
journal, October 2012

Dynamical Simulation of Electron Transfer Processes in Alkanethiolate Self-Assembled Monolayers at the Au(111) Surface
journal, November 2013

Understanding How Isotopes Affect Charge Transfer in P3HT/PCBM: A Quantum Trajectory-Electronic Structure Study with Nonlinear Quantum Corrections
journal, August 2016

Two‐layer organic photovoltaic cell
journal, January 1986

Functionalized Acenes and Heteroacenes for Organic Electronics
journal, December 2006

Effect of Electronic Polarization on Charge-Transport Parameters in Molecular Organic Semiconductors
journal, August 2006

Voltage Losses in Organic Solar Cells: Understanding the Contributions of Intramolecular Vibrations to Nonradiative Recombinations
journal, December 2017

Modeling Charge Transfer in Fullerene Collisions via Real-Time Electron Dynamics
journal, May 2012

Liouville–von Neumann molecular dynamics
journal, June 2009

Effect of annealing on the electronic structure of poly(3-hexylthiophene) thin film
journal, January 2010

Crystal step edges can trap electrons on the surfaces of n-type organic semiconductors
journal, May 2018

Polymer semiconductor crystals
journal, May 2010

Deuteration as a Means to Tune Crystallinity of Conducting Polymers
journal, August 2017

Density functional tight binding
journal, March 2014

Poly(3-hexylthiophene): synthetic methodologies and properties in bulk heterojunction solar cells
journal, January 2012

Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
journal, April 1984

Analytic Properties of Bloch Waves and Wannier Functions
journal, August 1959

Orthogonal Orbitals and Generalized Wannier Functions
journal, January 1963

π-Conjugated Polymers for Organic Electronics and Photovoltaic Cell Applications ^†
journal, February 2011

Photoinduced electron transfer processes in dye-semiconductor systems with different spacer groups
journal, December 2012

Organic photovoltaics
journal, January 2009

An experimental and computational study of donor-linker-acceptor block copolymers for organic photovoltaics
journal, August 2018

Self‐Consistent Molecular Orbital Methods. XIV. An Extended Gaussian‐Type Basis for Molecular Orbital Studies of Organic Molecules. Inclusion of Second Row Elements
journal, June 1972

Density functional tight binding: application to organic and biological molecules: Density functional tight binding
journal, June 2013

On the Non‐Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals
journal, March 1950

Self‐Consistent Molecular Orbital Methods. XIII. An Extended Gaussian‐Type Basis for Boron
journal, April 1972

Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
journal, March 1972

A Strategy for Revealing the Packing in Semicrystalline π-Conjugated Polymers: Crystal Structure of Bulk Poly-3-hexyl-thiophene (P3HT)
journal, October 2012

Functionalized Acenes and Heteroacenes for Organic Electronics
journal, May 2007

Charge Transport in Organic Semiconductors
journal, July 2007

Ion conformation and orientational order in a dicationic ionic liquid crystal studied by solid-state nuclear magnetic resonance spectroscopy
journal, March 2021

Organic Photovoltaics
audiovisual, January 2015

Charge Trapping at the Step Edges of TiO2 Anatase (101)
text, January 2018