Tuning the optoelectronic properties of Subphthalocyanine (SubPc) derivatives for photovoltaic applications

Farhat, Afifa; Khera, Rasheed Ahmad; Iqbal, Saleem; Iqbal, Javed

doi:10.1016/j.optmat.2020.110154

Cited by 85 publications

(33 citation statements)

References 43 publications

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“…Insights into charge transfer efficiency are revealed by the smooth morphology of the thin film, which is the distinctive trait of effective OSCs. 52 , 53 …”

Section: Resultsmentioning

confidence: 99%

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Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells

et al. 2021

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This quantum mechanical study focuses on the designing of twelve (MPAM1–MPAM12) bithieno thiophene (BTTI) central core-based small molecules to explore optoelectronic properties as donor candidates for organic solar cells (OSCs) and hole transport materials (HTMs) accompanied by enhanced charge mobility for perovskite solar cells (PSCs). MPAM1–MPAM6 have been designed by the substitution of thiophene-bridged end-capped acceptors on both side terminals of reference ( MPAR). MPAM7–MPAM12 are tailored by adopting the same tactic on one side terminal only. MPW1PW91/6-311G (d,p) has been employed for all computational simulations. MPAM12 revealed the highest λ max at 639 nm in dichloromethane (DCM) solvent with the lowest E g of 1.78 eV and dipole moment (20.74 D) in the solvent phase, showing excellent miscibility as compared to the reference. All designed chromophores (MPAM1–MPAM12) demonstrated higher estimated V OC and power conversion efficiency (PCE) when compared to MPAR , suggesting their prominent operational efficiency. Among all, MPAM4 manifested the highest PCE (47.86%). MPAM2 portrayed the highest electron mobility (0.0041573 eV) and MPAM3 exhibited the highest hole mobility (0.0047178 eV). The outcomes highlight the adequacy of the planned strategies, paving a new route for the development of small-molecule HTMs for PSCs and donor contributors for OSCs.

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“…Insights into charge transfer efficiency are revealed by the smooth morphology of the thin film, which is the distinctive trait of effective OSCs. 52 , 53 …”

Section: Resultsmentioning

confidence: 99%

“…The solubility of the molecule is strongly correlated to the smooth structure of the donor–acceptor blend layer in OSCs. Insights into charge transfer efficiency are revealed by the smooth morphology of the thin film, which is the distinctive trait of effective OSCs. , …”

Section: Resultsmentioning

confidence: 99%

Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells

et al. 2021

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“…in 2020 used DFT at B3LYP with 6-31G(d,p) basis-set to calculate the λ max , reorganization energy (charge mobility), frontier molecular orbitals (FMOs) energy and open circuit voltage (V oc ) of newly designed subphthalocyanine derived chromophores as donor materials. These designed donor molecules showed improved photovoltaic properties than the reference compounds 24 . Thus DFT with B3LYP theory level showed promising results for the evaluation of photovoltaic materials.…”

Section: Introductionmentioning

confidence: 98%

Designing small organic non-fullerene acceptor molecules with diflorobenzene or quinoline core and dithiophene donor moiety through density functional theory

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Ghani

Jamil

et al. 2021

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The non-fullerene acceptors A1–A5 with diflourobenzene or quinoline core (bridge) unit, donor cyclopenta[1,2-b:3,4-b′]dithiophene unit and 2-(2-methylene-3-oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile as acceptor unit with additional phenyl, fulvene or thieno[3,2-d]pyrimidinyl 5-oxide groups have been designed through DFT calculations. The optimization of molecular geometries were performed with density functional theory (DFT) at B3LYP 6-31G (d,p) level of theory. The frontier molecular orbital (FMO) energies, band gap energies and dipole moments (ground and excited state) have been calculated to probe the photovoltaic properties. The band gap (1.42–2.01 eV) and dipole moment values (5.5–18. Debye) showed that these designed acceptors are good candidates for organic solar cells. Time-Dependent Density Functional Theory (TD-DFT) results showed λmax (wave length at maximum absorption) value (611–837 nm), oscillator strength (f) and excitation energies (1.50–2.02 eV) in gas phase and in CHCl3 solvent (1.48–1.89 eV) using integral equation formalism variant (IEFPCM) model. The λmax in CHCl3 showed marginal red shift for all designed acceptors compared with gas phase absorption. The partial density of states (PDOS) has been plotted by using multiwfn which showed that all the designed molecules have more electronic distribution at the donor moiety and lowest at the central bridge. The reorganization energies of electron (λe) (0.0007 eV to 0.017 eV), and the hole reorganization energy values (0.0003 eV to − 0.0403 eV) were smaller which suggested that higher charged motilities. The blends of acceptors A1–A5 with donor polymer D1 provided open circuit voltage (Voc) and ∆HOMO off-set of the HOMO of donor and acceptors. These blends showed 1.04 to 1.5 eV values of Voc and 0 to 0.38 eV ∆HOMO off set values of the donor–acceptor bends which indicate improved performance of the cell. Finally, the blend of D1–A4 was used for the study of distribution of HOMO and LUMO. The HOMO were found distributed on the donor polymer (D1) while the A4 acceptor was found with LUMO distribution. Based on λmax values, and band gap energies (Eg), excitation energies (Ex), reorganization energies; the A3 and A4 will prove good acceptor molecules for the development of organic solar cells.

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“…Although single crystalline, multi-crystalline and amorphous inorganic systems have obtained reliable e ciency levels of the order of 25% yet these have various shortcomings including uneconomical fabrication, resource scarcity of the required material, less thermal stability and brittleness [16,18,19]. After their serendipitous discovery, organic photovoltaics have been extensively investigated owing to remarkable features like solution processability, structural diversity, exibility, low weight, transparency, cost effectiveness and easy control of energy levels in contradiction to inorganic photovoltaics [20][21][22][23]. Great advances have been made over years in the device design and applications of polymer and small molecules based bulk heterojunction photovoltaic devices [23,24].…”

Section: Introductionmentioning

confidence: 99%

Designing and theoretical study of fluorinated small molecule donor materials for organic solar cells

et al. 2021

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A recently synthesized photoactive donor named uorinated thienyl substituted benzodithiophene (DRTB-FT), modi ed with four novel end capped acceptor molecules, have been investigated through different electrical, quantum and spectrochemical techniques for their enhanced electro-optical and photovoltaic properties. DRTB-FT was connected to 2-methylenemalononitrile (D-1), 2-methylene-3-oxobutanenitrile (D-2), 2-(2-methylene-3-oxo-2,3-dihydro-1H-inden-1-ylidene) malonitrile (D-3) and 3-methyl-5methylene-2thioxothiazolidin-4-one (D-4) as terminal acceptor moieties. The architectural D-1 and D-3 molecules owe reduced optical band gap of 2.45 and 2.28 eV bene ted from A-D-A con guration and have broaden maximum absorption band (λ max ) at 617 and 602 nm in polar organic solvent (chloroform). Reduced optical band gap set the ease for enhanced absorption. Reorganization energy of electron (λ e ) of D-3 molecule (0.00397 eV) was smaller amongst all which disclosed its greater mobility of conducting electrons (ICT). Larger values of dipole moment (µ) of D-1(5.939 Debye) and D-3 (3.661 Debye) molecules in comparison to R indicated greater solubilities of the targeted molecules. Among the tailored molecules, D-3 showed lowest binding energy of 0.25 eV in solvent phase and 0.08 eV in gaseous phase.The voltaic strength of designed molecules was examined with respect to fullerene derivative (PC 61 BM) which exposed that D-1 is the best choice for achieving higher PCE. TDM (transition density matrix), DOS (density of states) analysis and binding energies all were estimated at MPW1PW91/6-31G (d, p) level of DFT (density functional theory).

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Tuning the optoelectronic properties of Subphthalocyanine (SubPc) derivatives for photovoltaic applications

Cited by 85 publications

References 43 publications

Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells

Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells

Designing small organic non-fullerene acceptor molecules with diflorobenzene or quinoline core and dithiophene donor moiety through density functional theory

Designing and theoretical study of fluorinated small molecule donor materials for organic solar cells

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