First-Principles Study on the Electronic Properties of PDPP-Based Conjugated Polymer via Density Functional Theory

Alesadi, Amirhadi; Fatima, F.; Xia, Wenjie; Kilin, Dmitri

doi:10.1021/acs.jpcb.1c02518

Title: First-Principles Study on the Electronic Properties of PDPP-Based Conjugated Polymer via Density Functional Theory

Journal Article · 29 July 2021 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

DOI: https://doi.org/10.1021/acs.jpcb.1c02518 · OSTI ID:1839860

Alesadi, Amirhadi ^[1]; Fatima, F. ^[2];

^[2];

^[2]

North Dakota State Univ., Fargo, ND (United States); North Dakota State University
North Dakota State Univ., Fargo, ND (United States)

In this study, we focus on computational predictions of the electronic and optical properties of a one-dimensional periodic model of a single chain of a diketopyrrolopyrrole (DPP)-based conjugated polymer (PDPP3T) as a function of electronic configuration changes due to charge injection. Here, we employ density functional theory (DFT) to explore the ground-state and excited-state electronic properties as well as optical properties influenced by charge injection. We utilize both the Heyd–Scuseria–Ernzerhof (HSE06) and Perdew–Burke–Ernzerhof (PBE) functionals to predict the band gap and compute the absorption spectrum. Our DFT results point out that utilizing the HSE06 functional in conjunction with momentum sampling over the Brillouin zone can appropriately predict the band gap and absorption spectrum in good agreement with experimental data. Moreover, we explore the influence of charge-carrier injection on the electronic configuration of the PDPP3T polymer. Our results indicate that the injection of charge carriers into the PDPP3T semiconducting polymer model greatly affects the electrical properties and ends in a low band gap and high mobility of charge carriers in PDPP3T polymers, offering the potential to tailor the material electronic performance for organic photovoltaic and optoelectronic device applications.

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Research Organization:: North Dakota State Univ., Fargo, ND (United States); North Dakota State University, Fargo, ND (United States)

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

Grant/Contract Number:: AC02-05CH11231; SC0021287

OSTI ID:: 1839860

Journal Information:: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Journal Name: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry Journal Issue: 31 Vol. 125; ISSN 1520-6106

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (76)

Energy Level Modulation of HOMO, LUMO, and Band-Gap in Conjugated Polymers for Organic Photovoltaic Applications Kim, Bong-Gi; Ma, Xiao; Chen, Chelsea Advanced Functional Materials, Vol. 23, Issue 4 https://doi.org/10.1002/adfm.201201385	journal	September 2012
Toward the Prediction and Control of Glass Transition Temperature for Donor–Acceptor Polymers Zhang, Song; Alesadi, Amirhadi; Selivanova, Mariia Advanced Functional Materials, Vol. 30, Issue 27 https://doi.org/10.1002/adfm.202002221	journal	May 2020
Molecular Origin of Strain‐Induced Chain Alignment in PDPP‐Based Semiconducting Polymeric Thin Films Zhang, Song; Alesadi, Amirhadi; Mason, Gage T. Advanced Functional Materials, Vol. 31, Issue 21 https://doi.org/10.1002/adfm.202100161	journal	March 2021
Optical Bandgaps of π-Conjugated Organic Materials at the Polymer Limit: Experiment and Theory Gierschner, J.; Cornil, J.; Egelhaaf, H. -J. Advanced Materials, Vol. 19, Issue 2 https://doi.org/10.1002/adma.200600277	journal	January 2007
Controlling Electrical Properties of Conjugated Polymers via a Solution-Based p-Type Doping Yim, Keng-Hoong; Whiting, Gregory L.; Murphy, Craig E. Advanced Materials, Vol. 20, Issue 17, p. 3319-3324 https://doi.org/10.1002/adma.200800735	journal	September 2008
Stretchable Organic Solar Cells Lipomi, Darren J.; Tee, Benjamin C. -K.; Vosgueritchian, Michael Advanced Materials, Vol. 23, Issue 15 https://doi.org/10.1002/adma.201004426	journal	February 2011
Highly π-Extended Copolymers with Diketopyrrolopyrrole Moieties for High-Performance Field-Effect Transistors Chen, Huajie; Guo, Yunlong; Yu, Gui Advanced Materials, Vol. 24, Issue 34 https://doi.org/10.1002/adma.201201318	journal	June 2012
25th Anniversary Article: Organic Field-Effect Transistors: The Path Beyond Amorphous Silicon Sirringhaus, Henning Advanced Materials, Vol. 26, Issue 9 https://doi.org/10.1002/adma.201304346	journal	January 2014
High Conductivity in Molecularly p-Doped Diketopyrrolopyrrole-Based Polymer: The Impact of a High Dopant Strength and Good Structural Order Karpov, Yevhen; Erdmann, Tim; Raguzin, Ivan Advanced Materials, Vol. 28, Issue 28 https://doi.org/10.1002/adma.201506295	journal	May 2016
Flexible and Stretchable Devices Bao, Zhenan; Chen, Xiaodong Advanced Materials, Vol. 28, Issue 22 https://doi.org/10.1002/adma.201601422	journal	June 2016
Second Skin Enabled by Advanced Electronics Oh, Jin Young; Bao, Zhenan Advanced Science https://doi.org/10.1002/advs.201900186	journal	April 2019
Chemical Doping of Conjugated Polymers with the Strong Oxidant Magic Blue Hofmann, Anna I.; Kroon, Renee; Zokaei, Sepideh Advanced Electronic Materials, Vol. 6, Issue 8 https://doi.org/10.1002/aelm.202000249	journal	July 2020
Molecular structure-property engineering of low-band-gap copolymers, based on fluorene, for efficient bulk heterojunction solar cells: A density functional theory study Mabrouk, A.; Azazi, A.; Alimi, K. Polymer Engineering & Science, Vol. 53, Issue 5 https://doi.org/10.1002/pen.23354	journal	October 2012
Lithium benzoate doped high performance n-type diketopyrrolopyrrole based organic thin-film transistors Huseynova, Gunel; Shin, Eul-Yong; Park, Won-Tae Dyes and Pigments, Vol. 162 https://doi.org/10.1016/j.dyepig.2018.10.032	journal	March 2019
Calculation of band gap in long alkyl-substituted heterocyclic-thiophene-conjugated polymers with electron donor–acceptor fragment Zhang, Li; Zhang, Qiuyu; Ren, Hua Solar Energy Materials and Solar Cells, Vol. 92, Issue 5 https://doi.org/10.1016/j.solmat.2007.12.010	journal	May 2008
Bandgap calculations for conjugated polymers Yang, Shujiang; Olishevski, Pavel; Kertesz, Miklos Synthetic Metals, Vol. 141, Issue 1-2 https://doi.org/10.1016/j.synthmet.2003.08.019	journal	March 2004
Conjugated polymers: A systematic investigation of their electronic and geometric properties using density functional theory and semi-empirical methods Vu, Khanh B.; Vu, Van V.; Thi Thu, Huong Phung Synthetic Metals, Vol. 246 https://doi.org/10.1016/j.synthmet.2018.10.007	journal	December 2018
Semiconducting and metallic polymers: the fourth generation of polymeric materials Heeger, Alan J. Current Applied Physics, Vol. 1, Issue 4-5 https://doi.org/10.1016/s1567-1739(01)00053-0	journal	November 2001
Molecular Electrical Doping of Organic Semiconductors: Fundamental Mechanisms and Emerging Dopant Design Rules Salzmann, Ingo; Heimel, Georg; Oehzelt, Martin Accounts of Chemical Research, Vol. 49, Issue 3 https://doi.org/10.1021/acs.accounts.5b00438	journal	February 2016
Mobility Exceeding 10 cm ² /(V·s) in Donor–Acceptor Polymer Transistors with Band-like Charge Transport Yamashita, Yu; Hinkel, Felix; Marszalek, Tomasz Chemistry of Materials, Vol. 28, Issue 2 https://doi.org/10.1021/acs.chemmater.5b04567	journal	January 2016
Light-Driven and Phonon-Assisted Dynamics in Organic and Semiconductor Nanostructures Kilina, Svetlana; Kilin, Dmitri; Tretiak, Sergei Chemical Reviews, Vol. 115, Issue 12 https://doi.org/10.1021/acs.chemrev.5b00012	journal	May 2015
Mechanical Properties of Organic Semiconductors for Stretchable, Highly Flexible, and Mechanically Robust Electronics Root, Samuel E.; Savagatrup, Suchol; Printz, Adam D. Chemical Reviews, Vol. 117, Issue 9 https://doi.org/10.1021/acs.chemrev.7b00003	journal	March 2017
Photoinduced Charge Transfer versus Fragmentation Pathways in Lanthanum Cyclopentadienyl Complexes Han, Yulun; Meng, Qingguo; Rasulev, Bakhtiyor Journal of Chemical Theory and Computation, Vol. 13, Issue 9 https://doi.org/10.1021/acs.jctc.7b00050	journal	August 2017
Theoretical Study of p- and n-Doping of Polythiophene- and Polypyrrole-Based Conjugated Polymers Jayasundara, W. J. M. J. Saumya R.; Schreckenbach, Georg The Journal of Physical Chemistry C, Vol. 124, Issue 32 https://doi.org/10.1021/acs.jpcc.0c05109	journal	July 2020
Spin Unrestricted Excited State Relaxation Study of Vanadium(IV)-Doped Anatase Jensen, Stephanie J.; Inerbaev, Talgat M.; Kilin, Dmitri S. The Journal of Physical Chemistry C, Vol. 120, Issue 11 https://doi.org/10.1021/acs.jpcc.5b12167	journal	March 2016
First-Principles Study of Fluorescence in Silver Nanoclusters Brown, Samuel L.; Hobbie, Erik K.; Tretiak, Sergei The Journal of Physical Chemistry C, Vol. 121, Issue 43 https://doi.org/10.1021/acs.jpcc.7b04870	journal	October 2017
Spectral Signatures of Positive and Negative Polarons in Lead-Halide Perovskite Nanocrystals Forde, Aaron; Inerbaev, Talgat; Kilin, Dmitri The Journal of Physical Chemistry C, Vol. 124, Issue 1 https://doi.org/10.1021/acs.jpcc.9b08044	journal	October 2019
Photoinduced Single- and Multiple-Electron Dynamics Processes Enhanced by Quantum Confinement in Lead Halide Perovskite Quantum Dots Vogel, Dayton J.; Kryjevski, Andrei; Inerbaev, Talgat The Journal of Physical Chemistry Letters, Vol. 8, Issue 13 https://doi.org/10.1021/acs.jpclett.6b03048	journal	June 2017
Photofragmentation of Tetranitromethane: Spin-Unrestricted Time-Dependent Excited-State Molecular Dynamics Han, Yulun; Rasulev, Bakhtiyor; Kilin, Dmitri S. The Journal of Physical Chemistry Letters, Vol. 8, Issue 14 https://doi.org/10.1021/acs.jpclett.7b01330	journal	June 2017
Unraveling Photodimerization of Cyclohexasilane from Molecular Dynamics Studies Han, Yulun; Anderson, Kenneth; Hobbie, Erik K. The Journal of Physical Chemistry Letters, Vol. 9, Issue 15 https://doi.org/10.1021/acs.jpclett.8b01691	journal	July 2018
Oriented Liquid Crystalline Polymer Semiconductor Films with Large Ordered Domains Xue, Xiao; Chandler, George; Zhang, Xinran ACS Applied Materials & Interfaces, Vol. 7, Issue 48 https://doi.org/10.1021/acsami.5b08710	journal	November 2015
Electronic Energy Gaps for π-Conjugated Oligomers and Polymers Calculated with Density Functional Theory Sun, Haitao; Autschbach, Jochen Journal of Chemical Theory and Computation, Vol. 10, Issue 3 https://doi.org/10.1021/ct4009975	journal	February 2014
Integrated Materials Design of Organic Semiconductors for Field-Effect Transistors Mei, Jianguo; Diao, Ying; Appleton, Anthony L. Journal of the American Chemical Society, Vol. 135, Issue 18 https://doi.org/10.1021/ja400881n	journal	April 2013
A Thienoisoindigo-Naphthalene Polymer with Ultrahigh Mobility of 14.4 cm ² /V·s That Substantially Exceeds Benchmark Values for Amorphous Silicon Semiconductors Kim, Gyoungsik; Kang, Seok-Ju; Dutta, Gitish K. Journal of the American Chemical Society, Vol. 136, Issue 26 https://doi.org/10.1021/ja504537v	journal	June 2014
Near-IR Femtosecond Transient Absorption Spectroscopy of Ultrafast Polaron and Triplet Exciton Formation in Polythiophene Films with Different Regioregularities Guo, Jiamo; Ohkita, Hideo; Benten, Hiroaki Journal of the American Chemical Society, Vol. 131, Issue 46 https://doi.org/10.1021/ja906621a	journal	November 2009
Poly(diketopyrrolopyrrole−terthiophene) for Ambipolar Logic and Photovoltaics Bijleveld, Johan C.; Zoombelt, Arjan P.; Mathijssen, Simon G. J. Journal of the American Chemical Society, Vol. 131, Issue 46 https://doi.org/10.1021/ja907506r	journal	November 2009
A Strategy of Enhancing the Photoactivity of g-C ₃ N ₄ via Doping of Nonmetal Elements: A First-Principles Study Ma, Xinguo; Lv, Yanhui; Xu, Jing The Journal of Physical Chemistry C, Vol. 116, Issue 44 https://doi.org/10.1021/jp308334x	journal	October 2012
DFT Calculation of Russell–Saunders Splitting for Lanthanide Ions Doped in Hexagonal (β)-NaYF ₄ Nanocrystals Yao, Ge; Berry, Mary T.; May, P. Stanley The Journal of Physical Chemistry C, Vol. 117, Issue 33 https://doi.org/10.1021/jp404206e	journal	August 2013
Doping and Dedoping Processes of Polypyrrole: DFT Study with Hybrid Functionals Ullah, Habib; Shah, Anwar-ul-Haq Ali; Bilal, Salma The Journal of Physical Chemistry C, Vol. 118, Issue 31 https://doi.org/10.1021/jp505626d	journal	July 2014
Isolating the Effect of Torsional Defects on Mobility and Band Gap in Conjugated Polymers Darling, Seth B. The Journal of Physical Chemistry B, Vol. 112, Issue 30 https://doi.org/10.1021/jp8017919	journal	July 2008
Photoinduced Conductivity of a Porphyrin−Gold Composite Nanowire ^† Kilin, Dmitri S.; Tsemekhman, Kiril L.; Kilina, Svetlana V. The Journal of Physical Chemistry A, Vol. 113, Issue 16 https://doi.org/10.1021/jp811169c	journal	April 2009
Theoretical Studies of the Absorption and Emission Properties of the Fluorene-Based Conjugated Polymers Wang, Ji-Fen; Feng, Ji-Kang; Ren, Ai-Min Macromolecules, Vol. 37, Issue 9 https://doi.org/10.1021/ma035725c	journal	April 2004
General Strategy for Self-Assembly of Highly Oriented Nanocrystalline Semiconducting Polymers with High Mobility Luo, Chan; Kyaw, Aung Ko Ko; Perez, Louis A. Nano Letters, Vol. 14, Issue 5 https://doi.org/10.1021/nl500758w	journal	April 2014
The rise of plastic bioelectronics Someya, Takao; Bao, Zhenan; Malliaras, George G. Nature, Vol. 540, Issue 7633 https://doi.org/10.1038/nature21004	journal	December 2016
Exploring the origin of high optical absorption in conjugated polymers Vezie, Michelle S.; Few, Sheridan; Meager, Iain Nature Materials, Vol. 15, Issue 7 https://doi.org/10.1038/nmat4645	journal	May 2016
Pursuing prosthetic electronic skin Chortos, Alex; Liu, Jia; Bao, Zhenan Nature Materials, Vol. 15, Issue 9 https://doi.org/10.1038/nmat4671	journal	July 2016
The meniscus-guided deposition of semiconducting polymers Gu, Xiaodan; Shaw, Leo; Gu, Kevin Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-02833-9	journal	February 2018
High Thermoelectric Power Factor of a Diketopyrrolopyrrole-Based Low Bandgap Polymer via Finely Tuned Doping Engineering Jung, In Hwan; Hong, Cheon Taek; Lee, Un-Hak Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/srep44704	journal	March 2017
A quantum-chemical perspective into low optical-gap polymers for highly-efficient organic solar cells Risko, Chad; McGehee, Michael D.; Brédas, Jean-Luc Chem. Sci., Vol. 2, Issue 7 https://doi.org/10.1039/c0sc00642d	journal	January 2011
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Assessment and validation of a screened Coulomb hybrid density functional Heyd, Jochen; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 120, Issue 16 https://doi.org/10.1063/1.1668634	journal	April 2004
Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional Heyd, Jochen; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 121, Issue 3, p. 1187-1192 https://doi.org/10.1063/1.1760074	journal	July 2004
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional Heyd, Jochen; Peralta, Juan E.; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 123, Issue 17 https://doi.org/10.1063/1.2085170	journal	November 2005
Screened hybrid density functionals applied to solids Paier, J.; Marsman, M.; Hummer, K. The Journal of Chemical Physics, Vol. 124, Issue 15 https://doi.org/10.1063/1.2187006	journal	April 2006
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 124, Issue 21 https://doi.org/10.1063/1.2204597	journal	June 2006
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space Moussa, Jonathan E.; Schultz, Peter A.; Chelikowsky, James R. The Journal of Chemical Physics, Vol. 136, Issue 20 https://doi.org/10.1063/1.4722993	journal	May 2012
Toward reliable density functional methods without adjustable parameters: The PBE0 model Adamo, Carlo; Barone, Vincenzo The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478522	journal	April 1999
Time-dependent excited-state molecular dynamics of photodissociation of lanthanide complexes for laser-assisted metal-organic chemical vapour deposition Chen, Jiangchao; Meng, Qingguo; Stanley May, P. Molecular Physics, Vol. 112, Issue 3-4 https://doi.org/10.1080/00268976.2013.845310	journal	October 2013
First-principles study of electron dynamics with explicit treatment of momentum dispersion on Si nanowires along different directions Molecular Physics, Vol. 117, Issue 17 https://doi.org/10.1080/00268976.2018.1538624	journal	August 2018
Proton reduction at surface of transition metal nanocatalysts Meng, Qingguo; Chen, Jiangchao; Kilin, Dmitri Molecular Simulation, Vol. 41, Issue 1-3 https://doi.org/10.1080/08927022.2014.911871	journal	May 2014
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/physrev.136.b864	journal	November 1964
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/physrev.140.a1133	journal	November 1965
Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111) Neugebauer, Jörg; Scheffler, Matthias Physical Review B, Vol. 46, Issue 24 https://doi.org/10.1103/physrevb.46.16067	journal	December 1992
Periodic boundary conditions in ab initio calculations Makov, G.; Payne, M. C. Physical Review B, Vol. 51, Issue 7 https://doi.org/10.1103/physrevb.51.4014	journal	February 1995
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/physrevb.54.11169	journal	October 1996
Ab initio complex band structure of conjugated polymers: Effects of hydrid density functional theory and GW schemes Ferretti, Andrea; Mallia, Giuseppe; Martin-Samos, Layla Physical Review B, Vol. 85, Issue 23 https://doi.org/10.1103/physrevb.85.235105	journal	June 2012
Accurate Density Functional for the Energy: Real-Space Cutoff of the Gradient Expansion for the Exchange Hole Perdew, John P. Physical Review Letters, Vol. 55, Issue 16 https://doi.org/10.1103/physrevlett.55.1665	journal	October 1985
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/physrevlett.77.3865	journal	October 1996
Density functional theory: Its origins, rise to prominence, and future Jones, R. O. Reviews of Modern Physics, Vol. 87, Issue 3 https://doi.org/10.1103/revmodphys.87.897	journal	August 2015
Integrated Optoelectronic Devices Based on Conjugated Polymers Sirringhaus, H. Science, Vol. 280, Issue 5370 https://doi.org/10.1126/science.280.5370.1741	journal	June 1998
Density functional theory is straying from the path toward the exact functional Medvedev, Michael G.; Bushmarinov, Ivan S.; Sun, Jianwei Science, Vol. 355, Issue 6320 https://doi.org/10.1126/science.aah5975	journal	January 2017
Organic and solution-processed tandem solar cells with 17.3% efficiency Meng, Lingxian; Zhang, Yamin; Wan, Xiangjian Science, Vol. 361, Issue 6407 https://doi.org/10.1126/science.aat2612	journal	August 2018
Theoretical Description of Structural and Electronic Properties of Organic Photovoltaic Materials Zhugayevych, Andriy; Tretiak, Sergei Annual Review of Physical Chemistry, Vol. 66, Issue 1 https://doi.org/10.1146/annurev-physchem-040214-121440	journal	April 2015
Stretchable and ultraflexible organic electronics Lipomi, Darren J.; Bao, Zhenan MRS Bulletin, Vol. 42, Issue 02 https://doi.org/10.1557/mrs.2016.325	journal	February 2017
DFT Prediction of Factors Affecting the Structural Characteristics, the Transition Temperature and the Electronic Density of Some New Conjugated Polymers Vu, Quoc-Trung; Tran, Thi-Thuy-Duong; Nguyen, Thuy-Chinh Polymers, Vol. 12, Issue 6 https://doi.org/10.3390/polym12061207	journal	May 2020

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