Constrained self-consistent field method revisited toward theoretical designs of functional materials under external field

Yamagata, Yuya; Imamura, Yutaka; Nakai, Hiromi

doi:10.1016/j.cplett.2012.01.065

Cited by 3 publications

(2 citation statements)

References 31 publications

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“…In this study, the electronic couplings for recombination and hole-transfer processes were investigated because the electronic coupling reflects the electronic transition strongly, as defined in eqn (2). In detail, the ground and charge-transfer states were calculated using HF and constrained HF methods, [53][54][55] respectively, with the 6-31G* basis function, and the electronic couplings between the ground and charge-transfer states in the supermolecules of the donor and acceptor molecules were estimated. Then, the electronic couplings for hole transfers were also calculated using the constrained HF method with the 6-31G* basis function.…”

Section: Theoretical Calculationsmentioning

confidence: 99%

Photon-absorbing charge-bridging states in organic bulk heterojunctions consisting of diketopyrrolopyrrole derivatives and PCBM

Fujii

Shin

Yasuda

et al. 2016

Phys. Chem. Chem. Phys.

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We have investigated the photo- and electrochemical properties of five diketopyrrolopyrrole (DPP) derivatives both experimentally and theoretically. In the experimental study, we found that a blend of a DPP derivative named D2 and phenyl-C61-butyric acid methyl ester (PCBM) exhibits the highest internal quantum efficiency (IQE) and power convergence efficiency (PCE) among the five derivatives investigated. In the theoretical study, we found that the open-circuit voltage can be estimated from the difference between the energy gap of frontier orbitals and the voltage loss and that the latter is suppressed when the IQE is large. Then, to investigate the factors that influence the IQE, investigations on charge recombination, hole transfer, and charge transfer induced by photoabsorption were conducted for the complexes of each DPP derivative and PCBM. It was found that D2/PCBM exhibits the largest charge-bridging upon photoabsorption, which leads to the highest IQE and PCE among the five DPP derivatives.

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Section: Theoretical Calculationsmentioning

confidence: 99%

Photon-absorbing charge-bridging states in organic bulk heterojunctions consisting of diketopyrrolopyrrole derivatives and PCBM

Fujii

Shin

Yasuda

et al. 2016

Phys. Chem. Chem. Phys.

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“…An external electric field (EEF) can modulate the nature and strength of intermolecular interactions, [1][2][3][4] affect the products of known chemical processes, [5][6][7][8][9] energies of the electronic states 10,11 and consequently response properties of molecules. [12][13][14][15] The EEF has been employed for molecular sensing 16,17 and recently for catalysis. [18][19][20] Carbon nanostructures, in particular graphene, 21 because of their polarizable extended p-systems are a fascinating class of materials whose properties can be influenced considerably by means of an EEF.…”

Section: Introductionmentioning

confidence: 99%

Solvent effects on ion–receptor interactions in the presence of an external electric field

Novák

Foroutan‐Nejad

Marek

2016

Phys. Chem. Chem. Phys.

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In this work we investigated the influence of an external electric field on the arrangement of the solvent shells around ions interacting with a carbon-based receptor. Our survey reveals that the mechanism of interaction between a monoatomic ion and a π-type ion receptor varies by the variation in the solvent polarity, the nature of the ion, and the strength of the external field. The characteristics of the ion-surface interaction in nonpolar solvents are similar to those observed in a vacuum. However, in water, we identified two mechanisms. Soft and polarizable ions preferentially interact with the π-receptor. In contrast, two bonded states were found for hard ions. A fully solvated ion, weakly interacting with the receptor at weak field, and a strong π-complex at the strong-field regime were identified. An abrupt variation in the potential energy surface (PES) associated with the rearrangement of the solvation shell on the surface of the receptor induced by an external field was observed both in implicit and explicit solvent environments. The electric field at which the solvation shell breaks is proportional to the hardness of the ion as has been suggested recently based on experimental observations.

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Theoretical Study on Excess-Electron Transfer in DNA Based on the Marcus Theory

Takada¹,

Okoshi²,

Hoshino³

et al. 2014

J. Comput. Chem. Jpn.

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Constrained self-consistent field method revisited toward theoretical designs of functional materials under external field

Cited by 3 publications

References 31 publications

Photon-absorbing charge-bridging states in organic bulk heterojunctions consisting of diketopyrrolopyrrole derivatives and PCBM

Photon-absorbing charge-bridging states in organic bulk heterojunctions consisting of diketopyrrolopyrrole derivatives and PCBM

Solvent effects on ion–receptor interactions in the presence of an external electric field

Theoretical Study on Excess-Electron Transfer in DNA Based on the Marcus Theory

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