Photo-Induced Charge Transfer of Fullerene and Non-Fullerene Conjugated Polymer Blends via Ab Initio Excited-State Dynamics

Alesadi, Amirhadi; Xia, Wenjie; Kilin, Dmitri

doi:10.1021/acs.jpcc.2c01640

Photo-Induced Charge Transfer of Fullerene and Non-Fullerene Conjugated Polymer Blends via Ab Initio Excited-State Dynamics

Journal Article · 14 July 2022 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.2c01640· OSTI ID:1978053

Alesadi, Amirhadi ^[1]; ^[1]; ^[2]

Department of Civil, Construction and Environmental Engineering, North Dakota State University, Fargo, North Dakota 58108, United States
Department of Chemistry and Biochemistry, North Dakota State University, Fargo, North Dakota 58108, United States

Not provided.

Research Organization:: North Dakota State Univ., Fargo, ND (United States); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0021287; AC02-05CH11231

OSTI ID:: 1978053

Journal Information:: Journal of Physical Chemistry. C, Vol. 126, Issue 29; ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (39)

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
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
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
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
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
Machine learning prediction of glass transition temperature of conjugated polymers from chemical structure Alesadi, Amirhadi; Cao, Zhiqiang; Li, Zhaofan Cell Reports Physical Science, Vol. 3, Issue 6 https://doi.org/10.1016/j.xcrp.2022.100911	journal	June 2022
Conjugated polymers for high-efficiency organic photovoltaics Zhan, Xiaowei; Zhu, Daoben Polymer Chemistry, Vol. 1, Issue 4 https://doi.org/10.1039/b9py00325h	journal	January 2010
π-Conjugated polymers and molecules enabling small photon energy loss simultaneously with high efficiency in organic photovoltaics Saito, Masahiko; Ohkita, Hideo; Osaka, Itaru Journal of Materials Chemistry A, Vol. 8, Issue 39 https://doi.org/10.1039/d0ta05108j	journal	January 2020
Tailoring Regioisomeric Structures of π-Conjugated Polymers Containing Monofluorinated π-Bridges for Highly Efficient Polymer Solar Cells Fan, Baobing; Li, Meijing; Zhang, Difei ACS Energy Letters, Vol. 5, Issue 6 https://doi.org/10.1021/acsenergylett.0c00939	journal	May 2020
Molecular Design of Photovoltaic Materials for Polymer Solar Cells: Toward Suitable Electronic Energy Levels and Broad Absorption Li, Yongfang Accounts of Chemical Research, Vol. 45, Issue 5 https://doi.org/10.1021/ar2002446	journal	January 2012
Polymer Photovoltaic Cells: Enhanced Efficiencies via a Network of Internal Donor-Acceptor Heterojunctions Yu, G.; Gao, J.; Hummelen, J. C. Science, Vol. 270, Issue 5243, p. 1789-1791 https://doi.org/10.1126/science.270.5243.1789	journal	December 1995
Influence of Acceptor Type and Polymer Molecular Weight on the Mechanical Properties of Polymer Solar Cells Choi, Joonhyeong; Kim, Wansun; Kim, Seonha Chemistry of Materials, Vol. 31, Issue 21 https://doi.org/10.1021/acs.chemmater.9b03333	journal	September 2019
An Electron Acceptor Challenging Fullerenes for Efficient Polymer Solar Cells Lin, Yuze; Wang, Jiayu; Zhang, Zhi-Guo Advanced Materials, Vol. 27, Issue 7 https://doi.org/10.1002/adma.201404317	journal	January 2015
Side-Chain Isomerization on an n-type Organic Semiconductor ITIC Acceptor Makes 11.77% High Efficiency Polymer Solar Cells Yang, Yankang; Zhang, Zhi-Guo; Bin, Haijun Journal of the American Chemical Society, Vol. 138, Issue 45 https://doi.org/10.1021/jacs.6b09110	journal	November 2016
Photostability of Fullerene and Non-Fullerene Polymer Solar Cells: The Role of the Acceptor Doumon, Nutifafa Y.; Dryzhov, Mikhail V.; Houard, Félix V. ACS Applied Materials & Interfaces, Vol. 11, Issue 8 https://doi.org/10.1021/acsami.8b20493	journal	January 2019
Fullerene-Free Polymer Solar Cells with over 11% Efficiency and Excellent Thermal Stability Zhao, Wenchao; Qian, Deping; Zhang, Shaoqing Advanced Materials, Vol. 28, Issue 23 https://doi.org/10.1002/adma.201600281	journal	April 2016
Organic solar cells based on non-fullerene acceptors Hou, Jianhui; Inganäs, Olle; Friend, Richard H. Nature Materials, Vol. 17, Issue 2 https://doi.org/10.1038/nmat5063	journal	January 2018
Non-fullerene acceptors for organic solar cells Yan, Cenqi; Barlow, Stephen; Wang, Zhaohui Nature Reviews Materials, Vol. 3, Issue 3 https://doi.org/10.1038/natrevmats.2018.3	journal	February 2018
Ab initio study of the photocurrent at the Au/Si metal–semiconductor nanointerface Han, Yulun; Micha, David A.; Kilin, Dmitri S. Molecular Physics, Vol. 113, Issue 3-4 https://doi.org/10.1080/00268976.2014.944598	journal	August 2014
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
First-Principles Study on the Electronic Properties of PDPP-Based Conjugated Polymer via Density Functional Theory Alesadi, Amirhadi; Fatima, F.; Xia, Wenjie The Journal of Physical Chemistry B, Vol. 125, Issue 31 https://doi.org/10.1021/acs.jpcb.1c02518	journal	July 2021
Hole Transfer in Dye-Sensitized Cesium Lead Halide Perovskite Photovoltaics: Effect of Interfacial Bonding Forde, Aaron; Kilin, Dmitri The Journal of Physical Chemistry C, Vol. 121, Issue 37 https://doi.org/10.1021/acs.jpcc.7b04961	journal	September 2017
On the Theory of Relaxation Processes Redfield, A. G. IBM Journal of Research and Development, Vol. 1, Issue 1 https://doi.org/10.1147/rd.11.0019	journal	January 1957
Proton transfer in solution: Molecular dynamics with quantum transitions Hammes‐Schiffer, Sharon; Tully, John C. The Journal of Chemical Physics, Vol. 101, Issue 6 https://doi.org/10.1063/1.467455	journal	September 1994
Nonradiative Relaxation Dynamics of a Cesium Lead Halide Perovskite Photovoltaic Architecture: Effect of External Electric Fields Han, Yulun; Kilin, Dmitri S. The Journal of Physical Chemistry Letters, Vol. 11, Issue 23 https://doi.org/10.1021/acs.jpclett.0c02973	journal	November 2020
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
Excited-State Dynamics of a CsPbBr ₃ Nanocrystal Terminated with Binary Ligands: Sparse Density of States with Giant Spin–Orbit Coupling Suppresses Carrier Cooling Forde, Aaron; Inerbaev, Talgat; Hobbie, Erik K. Journal of the American Chemical Society, Vol. 141, Issue 10 https://doi.org/10.1021/jacs.8b13385	journal	February 2019
Hot Carrier Dynamics at Ligated Silicon(111) Surfaces: A Computational Study Han, Yulun; Iduoku, Kweeni; Grant, Gena The Journal of Physical Chemistry Letters, Vol. 12, Issue 31 https://doi.org/10.1021/acs.jpclett.1c02084	journal	August 2021
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
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
Computational simulation of the p-n doped silicon quantum dot Chen, Jiangchao; Schmitz, Andrew; Kilin, Dmitri S. International Journal of Quantum Chemistry, Vol. 112, Issue 24 https://doi.org/10.1002/qua.24291	journal	August 2012
Relaxation of Photoexcited Electrons at a Nanostructured Si(111) Surface Kilin, Dmitri S.; Micha, David A. The Journal of Physical Chemistry Letters, Vol. 1, Issue 7 https://doi.org/10.1021/jz100122f	journal	March 2010
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
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
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
Physics of organic bulk heterojunction devices for photovoltaic applications Waldauf, Christoph; Scharber, Marcus C.; Schilinsky, Pavel Journal of Applied Physics, Vol. 99, Issue 10, Article No. 104503 https://doi.org/10.1063/1.2198930	journal	May 2006
Efficient photodiodes from interpenetrating polymer networks Halls, J. J. M.; Walsh, C. A.; Greenham, N. C. Nature, Vol. 376, Issue 6540, p. 498-500 https://doi.org/10.1038/376498a0	journal	August 1995
Design of Nanostructured Heterojunction Polymer Photovoltaic Devices Kannan, Balaji; Castelino, Kenneth; Majumdar, Arun Nano Letters, Vol. 3, Issue 12 https://doi.org/10.1021/nl034810v	journal	December 2003
Mobility Relaxation of Holes and Electrons in Polymer:Fullerene and Polymer : Non‐Fullerene Acceptor Solar Cells Hamada, Fumiya; Saeki, Akinori ChemSusChem, Vol. 14, Issue 17 https://doi.org/10.1002/cssc.202100566	journal	May 2021

Similar Records

Photo-Induced Charge Transfer of Fullerene and Non-Fullerene Conjugated Polymer Blends via Ab Initio Excited-State Dynamics

Journal Article · 2022 · Journal of Physical Chemistry. C · OSTI ID:2483992

Alesadi, Amirhadi; Xia, Wenjie; Kilin, Dmitri

Light-induced electron paramagnetic resonance evidence of charge transfer in electrospun fibers containing conjugated polymer/fullerene and conjugated polymer/fullerene/carbon nanotube blends

Journal Article · 2012 · Applied Physics Letters · OSTI ID:22025468

Shames, Alexander I; Bounioux, Celine; Katz, Eugene A; +2 more

Structural Dynamics and Charge Transfer via Complexation with Fullerene in Large Area Conjugated Polymer Honeycomb Thin Films

Journal Article · 2011 · Chemistry of Materials · OSTI ID:1020930

Cotlet, M; Tsai, H; Xu, Z; +5 more

Related Subjects

Chemistry
Science & Technology - Other Topics
Materials Science

Photo-Induced Charge Transfer of Fullerene and Non-Fullerene Conjugated Polymer Blends via Ab Initio Excited-State Dynamics

Citation Formats

References (39)

Similar Records

Related Subjects