Fullerene-Based Photoactive Layers for Heterojunction  Solar Cells: Structure, Absorption Spectra and Charge  Transfer Process

Li, Yuanzuo; Qi, Dawei; Song, Peng; Ma, Fang

doi:10.3390/ma8010042

Cited by 42 publications

(25 citation statements)

References 40 publications

(44 reference statements)

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“…[20][21][22] The oxidation steps occurring on the aniline moieties are irreversible, as shown in the CV curves. Optimized geometry of the compound calculated from the B3LYP functional 6-31G(d,p) within the DFT level [45][46][47][48] shows the greatly twisted conguration of the charge-transfer moieties and the slight distortion in the OPV 3 bridge. The HOMO and LUMO obtained from DFT calculations show the electrons of HOMO are relatively homogeneous and a clear electron transfer while the electrons of LUMO are mainly distributed in the TCNQ derivative moieties.…”

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confidence: 99%

Third- and high-order nonlinear optical properties of an intramolecular charge-transfer compound

et al. 2017

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An oligo(phenylenevinylene) bridged intramolecular charge-transfer (ICT) compound, (TCNQ) 2 OPV 3 , has been synthesized and its third-and fifth-order nonlinear optical refraction indexes have been determined by measurement with the 4f system with a phase-object, under near-infrared excitation.Organic p-conjugated molecules have been extensively studied and applied in diverse elds ranging from eld-effect transistors (FETs), by taking advantage of the "click-type" near-quantitative [2 + 2] cycloadditions with appropriately activated alkynes, followed by retro-electrocyclizations. These naturally stable, nonplanar chromophores are ideal platforms for efficient intramolecular charge-transfer (ICT) processes and are regarded as promising nonlinear optical materials. [19][20][21][22][32][33][34][35][36] In this work, we have designed and synthesized an oligo-(phenylenevinylene) (OPV) bridged ICT compound, (TCNQ) 2 -OPV 3 , and studied its third-and h-order optical nonlinearities by a nonlinear optical imaging technique with the phase-object (NIT-PO) at the entry of a 4f coherent imaging system. 37 The method is based on a 4f system with top-hat beams and its theoretical model is simple Fourier optics, which leads to many advantages such as simple optical alignment, very high sensitivity and insensitivity to statistical uc-tuations of the laser beam.38 The improved technique of greater signal sensibility can be used to measure the nonlinear absorption and refraction at the same time. Another vital advantage of the technique is that it can extract information about both the magnitude and the sign of the nonlinear coefcients simultaneously with only one-laser-shot 39 without the necessarity of scanning of the sample as that of the Z-scan method.40 Although the method was initially developed to measure the nonlinear refraction index of the materials, it can simultaneously measure the nonlinear refraction index and nonlinear absorption coefficient of materials conveniently from the analysis of three experiment images.41 Moreover, the results of different sensitivity of nonlinear absorption and refraction are given by choosing different phase shi of the phase object. 42As an efficient method, the technique of measurement has successfully utilized to study the kinetics of photo-induced effects by shot-by-shot measurements. 43The ICT compound (TCNQ) 2 OPV 3 has been synthesized following the [2 + 2] cycloaddition and the subsequent retroelectrocyclization of TCNQ with the OPV bridged alkynes which have been activated by electronic donating groups (Fig. 1a and Scheme S1 in the ESI †). The compound displays two charge-transfer (CT) bands at 470 nm and 677 nm, respectively, in CH 2 Cl 2 in the UV-vis absorbance spectra, resulting from the two different D-A transitions of the compound (Fig. 1c and S1 in the ESI †). A distinct solvatochromic effect of (TCNQ) 2 OPV 3 has been observed in varied solvents, which was a characteristic behavior of the dipolar ICT molecules. [19][20][21][22]44 The major CT band at 677 nm (1.83 eV...

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Third- and high-order nonlinear optical properties of an intramolecular charge-transfer compound

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“…The rate of charge transfer and recombination can be calculated by Marcus theory

true k = \sqrt{\frac{4 π^{3}}{h^{2} λ k_{B} t}} {|V_{D A}|}^{2} prefixexp ((), - \frac{{((), Δ G + λ)}^{2}}{4 λ k_{B} T})

…”

Section: Resultsmentioning

confidence: 99%

A DFT Study of the Structures and Photoelectric Properties of Benzodithiophene‐Based Molecules by Replacing Sulfur with a Variety of Heteroatoms (O, N, P, Si, Se)

Song

et al. 2017

ChemistrySelect

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The sulfur atoms on TIB were replaced by oxygen, nitrogen, phosphorus, silicon and selenium atoms to design a serial of new molecules. The bond lengths, dihedral angles, energy levels and energy gaps, ionization potentials, electron affinities, frontier molecular orbitals, absorption and fluorescence spectrums, reorganization energies and charge transfer rates of all molecules were calculated with density functional theory and the time‐dependent density functional theory methods. The results indicated that the structure and photoelectric properties of TIB have obvious changes after atoms substitution. Both sides of the structures of the designed molecules are distorted obviously. The energy levels, energy gaps, ionization potentials and electron affinities, adsorption and fluorescence spectrums, charge transfer and recombination rates of TIB−P and TIB−Si are better than that of other molecules. It is found that proper atoms substitution can effectively improve the photoelectric properties.

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“…Organic solar cells (OSCs) have received wide attention due to their low cost and ease of preparation, but lower power conversion efficiency (PCE) limits its wide application . For polymer solar cells, one promising strategy is to use donor–acceptor (D–A) polymers, which allows for efficient and selective tuning of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) by varying the D and A units, respectively . Jørgensen et al trained a grammar variational autoencoder (GVA) model by a dataset of 3,989 monomers obtained from DFT calculations.…”

Section: Machine Learning Application In Energy Materialsmentioning

confidence: 99%

Simulation and design of energy materials accelerated by machine learning

Wang

2019

WIREs Comput Mol Sci

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In the light of mature mathematical algorithms and material database construction, a basic research framework of machine learning (ML) method integrated with computational chemistry toolkits exhibits great potentials and advantages in the field of material researches. In this review, we introduce a work flow of ML in energy materials and demonstrate its recent applications in accelerating the material exploration, especially significant progresses in designing novel catalysts, organic and inorganic battery materials and metal-organic framework materials. As a rising research direction, we also identify the prospects and challenges of ML. More automated and intelligent workflows will be widely used in energy material design with the development of ML. Our review provides a guideline to study and design energy materials in the framework of ML. DatabasesDescription URL AFLOWLIBStructure and property repository from high-throughput ab initio calculations of inorganic materials http://afowlib.org Materials Project Computed properties of known and hypothetical materials carried out using a standard calculation scheme https://materialsproject.org GDB Databases of hypothetical small organic molecules http://gdb.unibe.ch/downloads ZINC Commercially available organic molecules in 2D and 3D formats https://zinc15.docking.org NREL Materials Database Computed properties of materials for renewable energy applications https://materials.nrel.gov Harvard Clean Energy Project Computed properties of candidate organic solar absorber materials https://cepdb.molecularspace.org TEDesignLab Experimental and computed properties to aid the design of new thermoelectric materials

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Fullerene-Based Photoactive Layers for Heterojunction Solar Cells: Structure, Absorption Spectra and Charge Transfer Process

Cited by 42 publications

References 40 publications

Third- and high-order nonlinear optical properties of an intramolecular charge-transfer compound

Third- and high-order nonlinear optical properties of an intramolecular charge-transfer compound

A DFT Study of the Structures and Photoelectric Properties of Benzodithiophene‐Based Molecules by Replacing Sulfur with a Variety of Heteroatoms (O, N, P, Si, Se)

Simulation and design of energy materials accelerated by machine learning

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