Dataset Information

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.

SUBMITTER: Wang G

PROVIDER: S-EPMC7443312 | biostudies-literature | 2019 Aug

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

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

Wang Gang G Swick Steven M SM Matta Micaela M Mukherjee Subhrangsu S Strzalka Joseph W JW Logsdon Jenna Leigh JL Fabiano Simone S Huang Wei W Aldrich Thomas J TJ Yang Tony T Timalsina Amod A Powers-Riggs Natalia N Alzola Joaquin M JM Young Ryan M RM DeLongchamp Dean M DM Wasielewski Michael R MR Kohlstedt Kevin L KL Schatz George C GC Melkonyan Ferdinand S FS Facchetti Antonio A Marks Tobin J TJ

Journal of the American Chemical Society 20190816 34

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 pr ...[more]

PMID: 31379156

Similar Datasets

Project description:Star-shaped three-dimensional (3D) twisted configured acceptors are a type of nonfullerene acceptors (NFAs) which are getting considerable attention of chemists and physicists on account of their promising photovoltaic properties and manifestly promoted the rapid progress of organic solar cells (OSCs). This report describes the peripheral substitution of the recently reported highly efficient 3D star-shaped acceptor compound, STIC, containing a 2-(3-oxo-2,3-dihydroinden-1-ylidene)malononitrile (IC) end-capped group and a subphthalocyanine (SubPc) core unit. The 3D star-shaped SubPc-based NFA compound STIC is peripherally substituted with well-known end-capped groups, and six new molecules (S1-S6) are quantum chemically designed and explored using density functional theory (DFT) and time-dependent DFT (TDDFT). Density of states (DOS) analysis, frontier molecular orbital (FMO) analysis, reorganization energies of electrons and holes, open-circuit voltage, transition density matrix (TDM) surface, photophysical characteristics, and charge-transfer analysis of selected molecules (S1-S6) are evaluated with the synthesized reference STIC. The designed molecules are found in the ambience of 2.52-2.27 eV with a reduction in energy gap of up to 0.19 eV compared to R values. The designed molecules S3-S6 showed a red shift in the absorption spectrum in the visible region and broader shift in the range of 605.21-669.38 nm (gas) and 624.34-698.77 (chloroform) than the R phase values of 596.73 nm (gas) and 616.92 nm (chloroform). The open-circuit voltages are found with the values larger than R values in S3-S6 (1.71-1.90 V) and comparable to R in the S1 and S2 molecules. Among all investigated molecules, S5 due to the combination of extended conjugation and electron-withdrawing capability of end-capped acceptor moiety A5 is proven as the best candidate owing to promising photovoltaic properties including the lowest band gap (2.27 eV), smallest λe = 0.00232 eV and λh = 0.00483 eV, highest λmax values of 669.38 nm (in gas) and 698.77 nm (in chloroform), and highest V oc = 1.90 V with respect to HOMOPTB7-Th-LUMOacceptor. Our results suggest that the selected molecules are fine acceptor materials and can be used as electron and/or hole transport materials with excellent photovoltaic properties for OSCs.

Dataset Information

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

Publications

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

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets