Intra-molecular Charge Transfer and Electron Delocalization in Non-fullerene Organic Solar Cells

Wu, Qinghe; Zhao, Donglin; Goldey, Matthew B.; Filatov, Alexander S.; Sharapov, Valerii; Colon, Yamil J.; Cai, Zhengxu; Chen, Wei; de Pablo, Juan; Galli, Giulia; Yu, Luping

doi:10.1021/acsami.7b18717

Title: Intra-molecular Charge Transfer and Electron Delocalization in Non-fullerene Organic Solar Cells

Abstract

Two types of electron acceptors were synthesized by coupling two kinds of electron-rich cores with four equivalent perylene diimides (PDIs) at the a position. With fully aromatic cores, TPB and TPSe have pi-orbitals spread continuously over the whole aromatic conjugated backbone, unlike TPC and TPSi, which contain isolated PDI units due to the use of a tetrahedron carbon or silicon linker. Density functional theory calculations of the projected density of states showed that the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) for TPB are localized in separate regions of space. Further, the LUMO of TPB shows a greater contribution from the orbitals belonging to the connective core of the molecules than that of TPC. Overall, the properties of the HOMO and LUMO point at increased intra-molecular delocalization of negative charge carriers for TPB and TPSe than for TPC and TPSi and hence at a more facile intra-molecular charge transfer for the former. The film absorption and emission spectra showed evidences for the inter -molecular electron delocalization in TPB and TPSe, which is consistent with the network structure revealed by X-ray diffraction studies on single crystals of TPB. These features benefit the formation of charge transfer statesmore »« less

Authors:

^[1]; Zhao, Donglin ^[2];

^[3];

^[2];

^[2]; Colon, Yamil J. ^[4];

^[2];

^[4];

^[4]; Galli, Giulia ^[4]; Yu, Luping ^[2]

Shantou Univ., Guangdong (China). Dept. of Chemistry, Key Lab. for Preparation and Application of Ordered Structural Materials of Guangdong Province
Univ. of Chicago, IL (United States). Dept. of Chemistry, The James Franck Inst.
Univ. of Chicago, IL (United States). Inst. for Molecular Engineering
Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division, Inst. for Molecular Engineering; Univ. of Chicago, IL (United States). Inst. for Molecular Engineering

Publication Date:: 2018-03-02

Research Org.:: Argonne National Lab. (ANL), Argonne, IL (United States); Energy Frontier Research Centers (EFRC) (United States). Argonne-Northwestern Solar Energy Research Center (ANSER)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

OSTI Identifier:: 1433912

Grant/Contract Number:: AC02-06CH11357; SC0001059; DMR-1263006; CHE-1346572

Resource Type:: Accepted Manuscript

Journal Name:: ACS Applied Materials and Interfaces

Additional Journal Information:: Journal Volume: 10; Journal Issue: 12; Journal ID: ISSN 1944-8244

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 25 ENERGY STORAGE; 14 SOLAR ENERGY; electron delocalization; intra-molecular charge transfer; non-fullerene electron acceptor; organic solar cell; perylene diimide

Citation Formats


                    Wu, Qinghe, Zhao, Donglin, Goldey, Matthew B., Filatov, Alexander S., Sharapov, Valerii, Colon, Yamil J., Cai, Zhengxu, Chen, Wei, de Pablo, Juan, Galli, Giulia, and Yu, Luping. Intra-molecular Charge Transfer and Electron Delocalization in Non-fullerene Organic Solar Cells.  United States: N. p., 2018. 
Web.  doi:10.1021/acsami.7b18717.

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                    Wu, Qinghe, Zhao, Donglin, Goldey, Matthew B., Filatov, Alexander S., Sharapov, Valerii, Colon, Yamil J., Cai, Zhengxu, Chen, Wei, de Pablo, Juan, Galli, Giulia, & Yu, Luping. Intra-molecular Charge Transfer and Electron Delocalization in Non-fullerene Organic Solar Cells.  United States.  https://doi.org/10.1021/acsami.7b18717

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                    Wu, Qinghe, Zhao, Donglin, Goldey, Matthew B., Filatov, Alexander S., Sharapov, Valerii, Colon, Yamil J., Cai, Zhengxu, Chen, Wei, de Pablo, Juan, Galli, Giulia, and Yu, Luping. Fri .  
"Intra-molecular Charge Transfer and Electron Delocalization in Non-fullerene Organic Solar Cells".  United States.  https://doi.org/10.1021/acsami.7b18717.  https://www.osti.gov/servlets/purl/1433912.

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@article{osti_1433912,

  title        = {Intra-molecular Charge Transfer and Electron Delocalization in Non-fullerene Organic Solar Cells},

  author       = {Wu, Qinghe and Zhao, Donglin and Goldey, Matthew B. and Filatov, Alexander S. and Sharapov, Valerii and Colon, Yamil J. and Cai, Zhengxu and Chen, Wei and de Pablo, Juan and Galli, Giulia and Yu, Luping},

  abstractNote = {Two types of electron acceptors were synthesized by coupling two kinds of electron-rich cores with four equivalent perylene diimides (PDIs) at the a position. With fully aromatic cores, TPB and TPSe have pi-orbitals spread continuously over the whole aromatic conjugated backbone, unlike TPC and TPSi, which contain isolated PDI units due to the use of a tetrahedron carbon or silicon linker. Density functional theory calculations of the projected density of states showed that the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) for TPB are localized in separate regions of space. Further, the LUMO of TPB shows a greater contribution from the orbitals belonging to the connective core of the molecules than that of TPC. Overall, the properties of the HOMO and LUMO point at increased intra-molecular delocalization of negative charge carriers for TPB and TPSe than for TPC and TPSi and hence at a more facile intra-molecular charge transfer for the former. The film absorption and emission spectra showed evidences for the inter -molecular electron delocalization in TPB and TPSe, which is consistent with the network structure revealed by X-ray diffraction studies on single crystals of TPB. These features benefit the formation of charge transfer states and/or facilitate charge transport. Thus, higher electron mobility and higher charge dissociation probabilities under Jsc condition were observed in blend films of TPB:PTB7-Th and TPSe:PTB7-Th than those in TPC:PTB7Th and TPSi:PTB7-Th blend films. As a result, the Jsc and fill factor values of 15.02 mA/cm2, 0.58 and 14.36 mA/cm2, 0.55 for TPB- and TPSe-based solar cell are observed, whereas those for TPC and TPSi are 11.55 mA/cm2, 0.47 and 10.35 mA/cm2, 0.42, respectively.},

  doi          = {10.1021/acsami.7b18717},

  journal      = {ACS Applied Materials and Interfaces},

  number       = 12,

  volume       = 10,

  place        = {United States},

  year         = {2018},

  month        = {3}

}

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https://doi.org/10.1021/acsami.7b18717

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Cited by: 11 works

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Figure 1: (a) J-V curves, (b) External quantum efficiency spectrum and (c) Photocurrent density (J_ph) versus effective voltage (V_eff) characteristics for solar cells with PTB7-Th as donor and TPC, TPSi, TPB or TPSe as acceptor.

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Title: Intra-molecular Charge Transfer and Electron Delocalization in Non-fullerene Organic Solar Cells

Abstract

Citation Formats

Figures / Tables:

High-efficiency and air-stable P3HT-based polymer solar cells with a new non-fullerene acceptor journal, June 2016

Fast charge separation in a non-fullerene organic solar cell with a small driving force journal, June 2016

Reducing the efficiency–stability–cost gap of organic photovoltaics with highly efficient and stable small molecule acceptor ternary solar cells journal, November 2016

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Additive-Assisted Control over Phase-Separated Nanostructures by Manipulating Alkylthienyl Position at Donor Backbone for Solution-Processed, Non-Fullerene, All-Small-Molecule Solar Cells journal, March 2014

Push–Pull Type Non-Fullerene Acceptors for Polymer Solar Cells: Effect of the Donor Core journal, July 2017

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Atomistic simulation of structure and dynamics of columnar phases of hexabenzocoronene derivatives journal, September 2006

Structure–charge mobility relation for hexabenzocoronene derivatives journal, May 2008

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Meta-analysis: the molecular organization of non-fullerene acceptors journal, January 2020

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High-efficiency and air-stable P3HT-based polymer solar cells with a new non-fullerene acceptor
journal, June 2016

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journal, June 2016

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