Photovoltaic Blend Microstructure for High Efficiency Post-Fullerene Solar Cells. To Tilt or Not to Tilt?

Gang Wang, Steven M. Swick, Micaela Matta, Subhrangsu Mukherjee, Joseph W. Strzalka, Jenna Leigh Logsdon, Simone Fabiano, Wei Huang, Thomas J. Aldrich, Tony Yang, Amod Timalsina, Natalia Powers-Riggs, Joaquin M. Alzola, Ryan M. Young, Dean M. Delongchamp, Michael R. Wasielewski, Kevin L. Kohlstedt, George C. Schatz, Ferdinand S. Melkonyan, Antonio FacchettiTobin J. Marks

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Achieving efficient polymer solar cells (PSCs) requires a structurally optimal donor-acceptor heterojunction morphology. Here we report the combined experimental and theoretical characterization of a benzodithiophene-benzothiadiazole donor polymer series (PBTZF4-R; R = alkyl substituent) blended with the non-fullerene acceptor ITIC-Th and analyze the effects of substituent dimensions on blend morphology, charge transport, carrier dynamics, and PSC metrics. Varying substituent dimensions has a pronounced effect on the blend morphology with a direct link between domain purity, to some extent domain dimensions, and charge generation and collection. The polymer with the smallest alkyl substituent yields the highest PSC power conversion efficiency (PCE, 11%), reflecting relatively small, high-purity domains and possibly benefiting from "matched" donor polymer-small molecule acceptor orientations. The distinctive morphologies arising from the substituents are investigated using molecular dynamics (MD) simulations which reveal that substituent dimensions dictate a well-defined set of polymer conformations, in turn driving chain aggregation and, ultimately, the various film morphologies and mixing with acceptor small molecules. A straightforward energetic parameter explains the experimental polymer domain morphological trends, hence PCE, and suggests strategies for substituent selection to optimize PSC materials morphologies.

Original languageEnglish
JournalJournal of the American Chemical Society
DOIs
Publication statusAccepted/In press - Jan 1 2019

Fingerprint

Fullerenes
Solar cells
Polymers
Microstructure
Molecules
Solar Energy
Conversion efficiency
Conformations
Heterojunctions
Molecular dynamics
Charge transfer
Agglomeration
Molecular Dynamics Simulation
Polymer solar cells
Computer simulation

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

Cite this

Photovoltaic Blend Microstructure for High Efficiency Post-Fullerene Solar Cells. To Tilt or Not to Tilt? / Wang, Gang; Swick, Steven M.; Matta, Micaela; Mukherjee, Subhrangsu; Strzalka, Joseph W.; Logsdon, Jenna Leigh; Fabiano, Simone; Huang, Wei; Aldrich, Thomas J.; Yang, Tony; Timalsina, Amod; Powers-Riggs, Natalia; Alzola, Joaquin M.; Young, Ryan M.; Delongchamp, Dean M.; Wasielewski, Michael R.; Kohlstedt, Kevin L.; Schatz, George C.; Melkonyan, Ferdinand S.; Facchetti, Antonio; Marks, Tobin J.

In: Journal of the American Chemical Society, 01.01.2019.

Research output: Contribution to journalArticle

Wang, G, Swick, SM, Matta, M, Mukherjee, S, Strzalka, JW, Logsdon, JL, Fabiano, S, Huang, W, Aldrich, TJ, Yang, T, Timalsina, A, Powers-Riggs, N, Alzola, JM, Young, RM, Delongchamp, DM, Wasielewski, MR, Kohlstedt, KL, Schatz, GC, Melkonyan, FS, Facchetti, A & Marks, TJ 2019, 'Photovoltaic Blend Microstructure for High Efficiency Post-Fullerene Solar Cells. To Tilt or Not to Tilt?', Journal of the American Chemical Society. https://doi.org/10.1021/jacs.9b03770
Wang, Gang ; Swick, Steven M. ; Matta, Micaela ; Mukherjee, Subhrangsu ; Strzalka, Joseph W. ; Logsdon, Jenna Leigh ; Fabiano, Simone ; Huang, Wei ; Aldrich, Thomas J. ; Yang, Tony ; Timalsina, Amod ; Powers-Riggs, Natalia ; Alzola, Joaquin M. ; Young, Ryan M. ; Delongchamp, Dean M. ; Wasielewski, Michael R. ; Kohlstedt, Kevin L. ; Schatz, George C. ; Melkonyan, Ferdinand S. ; Facchetti, Antonio ; Marks, Tobin J. / Photovoltaic Blend Microstructure for High Efficiency Post-Fullerene Solar Cells. To Tilt or Not to Tilt?. In: Journal of the American Chemical Society. 2019.
@article{7876017cd6b2401280fc0bd16913c7a2,
title = "Photovoltaic Blend Microstructure for High Efficiency Post-Fullerene Solar Cells. To Tilt or Not to Tilt?",
abstract = "Achieving efficient polymer solar cells (PSCs) requires a structurally optimal donor-acceptor heterojunction morphology. Here we report the combined experimental and theoretical characterization of a benzodithiophene-benzothiadiazole donor polymer series (PBTZF4-R; R = alkyl substituent) blended with the non-fullerene acceptor ITIC-Th and analyze the effects of substituent dimensions on blend morphology, charge transport, carrier dynamics, and PSC metrics. Varying substituent dimensions has a pronounced effect on the blend morphology with a direct link between domain purity, to some extent domain dimensions, and charge generation and collection. The polymer with the smallest alkyl substituent yields the highest PSC power conversion efficiency (PCE, 11{\%}), reflecting relatively small, high-purity domains and possibly benefiting from {"}matched{"} donor polymer-small molecule acceptor orientations. The distinctive morphologies arising from the substituents are investigated using molecular dynamics (MD) simulations which reveal that substituent dimensions dictate a well-defined set of polymer conformations, in turn driving chain aggregation and, ultimately, the various film morphologies and mixing with acceptor small molecules. A straightforward energetic parameter explains the experimental polymer domain morphological trends, hence PCE, and suggests strategies for substituent selection to optimize PSC materials morphologies.",
author = "Gang Wang and Swick, {Steven M.} and Micaela Matta and Subhrangsu Mukherjee and Strzalka, {Joseph W.} and Logsdon, {Jenna Leigh} and Simone Fabiano and Wei Huang and Aldrich, {Thomas J.} and Tony Yang and Amod Timalsina and Natalia Powers-Riggs and Alzola, {Joaquin M.} and Young, {Ryan M.} and Delongchamp, {Dean M.} and Wasielewski, {Michael R.} and Kohlstedt, {Kevin L.} and Schatz, {George C.} and Melkonyan, {Ferdinand S.} and Antonio Facchetti and Marks, {Tobin J.}",
year = "2019",
month = "1",
day = "1",
doi = "10.1021/jacs.9b03770",
language = "English",
journal = "Journal of the American Chemical Society",
issn = "0002-7863",
publisher = "American Chemical Society",

}

TY - JOUR

T1 - Photovoltaic Blend Microstructure for High Efficiency Post-Fullerene Solar Cells. To Tilt or Not to Tilt?

AU - Wang, Gang

AU - Swick, Steven M.

AU - Matta, Micaela

AU - Mukherjee, Subhrangsu

AU - Strzalka, Joseph W.

AU - Logsdon, Jenna Leigh

AU - Fabiano, Simone

AU - Huang, Wei

AU - Aldrich, Thomas J.

AU - Yang, Tony

AU - Timalsina, Amod

AU - Powers-Riggs, Natalia

AU - Alzola, Joaquin M.

AU - Young, Ryan M.

AU - Delongchamp, Dean M.

AU - Wasielewski, Michael R.

AU - Kohlstedt, Kevin L.

AU - Schatz, George C.

AU - Melkonyan, Ferdinand S.

AU - Facchetti, Antonio

AU - Marks, Tobin J.

PY - 2019/1/1

Y1 - 2019/1/1

N2 - Achieving efficient polymer solar cells (PSCs) requires a structurally optimal donor-acceptor heterojunction morphology. Here we report the combined experimental and theoretical characterization of a benzodithiophene-benzothiadiazole donor polymer series (PBTZF4-R; R = alkyl substituent) blended with the non-fullerene acceptor ITIC-Th and analyze the effects of substituent dimensions on blend morphology, charge transport, carrier dynamics, and PSC metrics. Varying substituent dimensions has a pronounced effect on the blend morphology with a direct link between domain purity, to some extent domain dimensions, and charge generation and collection. The polymer with the smallest alkyl substituent yields the highest PSC power conversion efficiency (PCE, 11%), reflecting relatively small, high-purity domains and possibly benefiting from "matched" donor polymer-small molecule acceptor orientations. The distinctive morphologies arising from the substituents are investigated using molecular dynamics (MD) simulations which reveal that substituent dimensions dictate a well-defined set of polymer conformations, in turn driving chain aggregation and, ultimately, the various film morphologies and mixing with acceptor small molecules. A straightforward energetic parameter explains the experimental polymer domain morphological trends, hence PCE, and suggests strategies for substituent selection to optimize PSC materials morphologies.

AB - Achieving efficient polymer solar cells (PSCs) requires a structurally optimal donor-acceptor heterojunction morphology. Here we report the combined experimental and theoretical characterization of a benzodithiophene-benzothiadiazole donor polymer series (PBTZF4-R; R = alkyl substituent) blended with the non-fullerene acceptor ITIC-Th and analyze the effects of substituent dimensions on blend morphology, charge transport, carrier dynamics, and PSC metrics. Varying substituent dimensions has a pronounced effect on the blend morphology with a direct link between domain purity, to some extent domain dimensions, and charge generation and collection. The polymer with the smallest alkyl substituent yields the highest PSC power conversion efficiency (PCE, 11%), reflecting relatively small, high-purity domains and possibly benefiting from "matched" donor polymer-small molecule acceptor orientations. The distinctive morphologies arising from the substituents are investigated using molecular dynamics (MD) simulations which reveal that substituent dimensions dictate a well-defined set of polymer conformations, in turn driving chain aggregation and, ultimately, the various film morphologies and mixing with acceptor small molecules. A straightforward energetic parameter explains the experimental polymer domain morphological trends, hence PCE, and suggests strategies for substituent selection to optimize PSC materials morphologies.

UR - http://www.scopus.com/inward/record.url?scp=85071639432&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85071639432&partnerID=8YFLogxK

U2 - 10.1021/jacs.9b03770

DO - 10.1021/jacs.9b03770

M3 - Article

C2 - 31379156

AN - SCOPUS:85071639432

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

SN - 0002-7863

ER -