First hyperpolarizability orientation in [70]PCBM isomers: A DFT study

Akhtari, Keivan; Hassanzadeh, Keyumars; Fakhraei, Bahareh; Hassanzadeh, Halaleh; Akhtari, Ghazal; Zarei, Seyed Amir

doi:10.1016/j.comptc.2014.03.036

Cited by 31 publications

(18 citation statements)

References 34 publications

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“…Polarizability and hyperpolarizability parameters evaluate the linear and nonlinear optical properties of a system which illustrate the response of the system in an applied electric field [38,48]. In order to determine these parameters, DFT/B3LYP/6-311G(d,p) is used.…”

Section: The Second-order Optical Nonlinear Calculationmentioning

confidence: 99%

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Synthesis, characterization, crystal structure and predicting the second-order optical nonlinearity of a new dicobalt(III) complex with Schiff base ligand

Zarei

Piltan

Hassanzadeh

et al. 2015

Journal of Molecular Structure

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Section: The Second-order Optical Nonlinear Calculationmentioning

confidence: 99%

“…The calculation of the polarizability and the first hyperpolarizability tensor components was performed by using the finite-field (FF) method with field step of 0.001 au [38] at B3LYP/6-311G(d,p) level of theory.…”

Section: Computational Detailsmentioning

confidence: 99%

Synthesis, characterization, crystal structure and predicting the second-order optical nonlinearity of a new dicobalt(III) complex with Schiff base ligand

Zarei

Piltan

Hassanzadeh

et al. 2015

Journal of Molecular Structure

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“…Polarisability and hyperpolarisability parameters evaluate the linear and NLO properties of a system which illustrate the response of the system in an applied electric field [32,33]. In order to determine these parameters in CuL and NiL complexes, DFT/(U)PBE0/Def2-TZVP is used.…”

Section: Nonlinear Optical Propertymentioning

confidence: 99%

Copper(II) and nickel(II) complexes of tetradentate Schiff base ligand: UV-Vis and FT-IR spectra and DFT calculation of electronic, vibrational and nonlinear optical properties

et al. 2015

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The experimental fourier transform infrared (FT-IR) and ultraviolet-visible (UV-Vis) spectra of copper(II) and nickel(II) complexes of the deprotonated tetradentate Schiff base ligand N,N -bis(2-hydroxybenzylidene)-2,2-dimethyl-1,3-propanediamine (H 2 L) are compared with their corresponding theoretical ones. The applied theoretical method is based on the density functional theory and time-dependent density functional theory at the UPBE0/PBE0 levels using Def2-TZVP basis set. The computational optimised geometric parameters of the complexes are in good agreement with their corresponding experimental data. The FT-IR and UV-Vis spectra of the complexes were reproduced on the basis of their optimised structures. The vibrational assignments of some fundamental modes of the complexes are performed. The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies are calculated. The analyses of the calculated electronic absorption spectra of the complexes are carried out to elucidate the electronic transitions assignments and their characters. Second-order nonlinear optical property of the complexes is evaluated by the above-mentioned theoretical method that implies much greater values for the complexes in comparison with the corresponding value of urea.

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“…The optically generated dipoles have been estimated by calculating the dipole-moment change from ground state to excited state 13, 15 -17 . It should be pointed out that the widely used acceptor molecules of fullerene derivatives possess very high polarizabilities in exposure to an electric field 18,19,20 . With the high polarizabilities a photoexcitation can largely polarize the fullerene molecules, leading to optically polarized acceptor molecules.…”

Section: Introductionmentioning

confidence: 99%

Revealing optically induced dipole-dipole interaction effects on charge dissociation at donor:acceptor interfaces in organic solar cells under device-operating condition

Hsiao

et al. 2016

Nano Energy

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Organic materials normally have low dielectric constants and are often formed with high electron-hole binding energy, which are detrimental to the generation of photovoltaic actions in solution-processing thin-film solar cells. Here, we show that optically induced dipoledipole interaction can largely decrease the electron-hole binding energy at donor:acceptor (D:A) based on the PTB7:PCBM bulk-heterojunctions. Our experimental measurements combine (i) double-beam 325 nm and 532 nm excitations to establish dipole-dipole interaction by selectively exciting the intramolecular charge-transfer donor and optically polarizable acceptor and (ii) magneto-photocurrent to monitor the electron-hole binding energy through charge dissociation at D:A interfaces. We find that the electron-hole binding energy at D:A interfaces can be significantly decreased when the dipole-dipole interaction is optically established in PTB7:PCBM solar cells. Furthermore, the dipole-dipole interaction forms a drifting field to facilitate charge transport, and consequently enhancing the V oc and FF in developing photovoltaic actions in organic solar cells.

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First hyperpolarizability orientation in [70]PCBM isomers: A DFT study

Cited by 31 publications

References 34 publications

Synthesis, characterization, crystal structure and predicting the second-order optical nonlinearity of a new dicobalt(III) complex with Schiff base ligand

Synthesis, characterization, crystal structure and predicting the second-order optical nonlinearity of a new dicobalt(III) complex with Schiff base ligand

Copper(II) and nickel(II) complexes of tetradentate Schiff base ligand: UV-Vis and FT-IR spectra and DFT calculation of electronic, vibrational and nonlinear optical properties

Revealing optically induced dipole-dipole interaction effects on charge dissociation at donor:acceptor interfaces in organic solar cells under device-operating condition

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