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Layer-by-Layer Organic Photovoltaic Solar Cells Using a Solution-Processed Silicon Phthalocyanine Non-Fullerene Acceptor.

ABSTRACT: Silicon phthalocyanines (SiPcs) are promising, inexpensive, and easy to synthesize non-fullerene acceptor (NFA) candidates for all-solution sequentially processed layer-by-layer (LbL) organic photovoltaic (OPV) devices. Here, we report the use of bis(tri-n-butylsilyl oxide) SiPc ((3BS)₂-SiPc) paired with poly(3-hexylthiophene) (P3HT) and poly[(2,6-(4,8-bis(5-(2-ethylhexyl)thiophen-2-yl)-benzo[1,2-b:4,5-b']dithiophene))-alt-(5,5-(1',3'-di-2-thienyl-5',7'-bis(2-ethylhexyl)benzo[1',2'-c:4',5'-c']dithiophene-4,8-dione))] (PBDB-T) donors in an LbL OPV structure. Using a direct architecture, P3HT/(3BS)₂-SiPc LbL devices show power conversion efficiencies (PCEs) up to 3.0%, which is comparable or better than the corresponding bulk heterojunction (BHJ) devices with either (3BS)₂-SiPc or PC₆₁BM. PBDB-T/(3BS)₂-SiPc LbL devices resulted in PCEs up to 3.3%, with an impressive open-circuit voltage (V _oc) as high as 1.06 V, which is among the highest V _oc obtained employing the LbL approach. We also compared devices incorporating vanadium oxide (VOx) or poly(3,4-ethylenedioxythiophene) polystyrene sulfonate (PEDOT:PSS) as a hole transporting layer and found that VOx modified the donor layer morphology and led to improved V _oc. Probing the composition as a function of film layer depths revealed a similar distribution of active material for both BHJ and LbL structures when using (3BS)₂-SiPc as an NFA. These findings suggest that (3BS)₂-SiPc is a promising NFA that can be processed using the LbL technique, an inherently easier fabrication methodology for large-area production of OPVs.

SUBMITTER: Faure MDM

PROVIDER: S-EPMC8908506 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature

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Layer-by-Layer Organic Photovoltaic Solar Cells Using a Solution-Processed Silicon Phthalocyanine Non-Fullerene Acceptor.

Faure Marie D M MDM Dindault Chloé C Rice Nicole A NA Lessard Benoît H BH

ACS omega 20220222 9

Silicon phthalocyanines (SiPcs) are promising, inexpensive, and easy to synthesize non-fullerene acceptor (NFA) candidates for all-solution sequentially processed layer-by-layer (LbL) organic photovoltaic (OPV) devices. Here, we report the use of bis(tri-n-butylsilyl oxide) SiPc ((3BS)2-SiPc) paired with poly(3-hexylthiophene) (P3HT) and poly[(2,6-(4,8-bis(5-(2-ethylhexyl)thiophen-2-yl)-benzo[1,2-b:4,5-b']dithiophene))-alt-(5,5-(1',3'-di-2-thienyl-5',7'-bis(2-ethylhexyl) ...[more]

PMID: 35284724

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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.

Project description:Modifying the central core is a very efficient strategy to boost the performance of non-fullerene acceptors. Herein five non-fullerene acceptors (M1-M5) of A-D-D'-D-A type were designed by substituting the central acceptor core of the reference (A-D-A'-D-A type) with different strongly conjugated and electron donating cores (D') to enhance the photovoltaic attributes of OSCs. All the newly designed molecules were analyzed through quantum mechanical simulations to compute their optoelectronic, geometrical, and photovoltaic parameters and compare them to the reference. Theoretical simulations of all the structures were carried out through different functionals with a carefully selected 6-31G(d,p) basis set. Absorption spectra, charge mobility, dynamics of excitons, distribution pattern of electron density, reorganization energies, transition density matrices, natural transition orbitals and frontier molecular orbitals, respectively of the studied molecules were evaluated at this functional. Among the designed structures in various functionals, M5 showed the most improved optoelectronic properties, such as the lowest band gap (2.18 e V), highest maximum absorption (720 nm), and lowest binding energy (0.46 eV) in chloroform solvent. Although the highest photovoltaic aptitude as acceptors at the interface was perceived to be of M1, its highest band gap and lowest absorption maxima lowered its candidature as the best molecule. Thus, M5 with its lowest electron reorganization energy, highest light harvesting efficiency, and promising open-circuit voltage (better than the reference), amongst other favorable features, outperformed the others. Conclusively, each evaluated property commends the aptness of designed structures to augment the power conversion efficiency (PCE) in the field of optoelectronics in one way or another, which reveals that a central un-fused core having an electron-donating capability with terminal groups being significantly electron withdrawing, is an effective configuration for the attainment of promising optoelectronic parameters, and thus the proposed molecules could be utilized in future NFAs.

Dataset Information

Layer-by-Layer Organic Photovoltaic Solar Cells Using a Solution-Processed Silicon Phthalocyanine Non-Fullerene Acceptor.

Publications

Layer-by-Layer Organic Photovoltaic Solar Cells Using a Solution-Processed Silicon Phthalocyanine Non-Fullerene Acceptor.

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