Length‐dependence of electron transfer coupling matrix in polyene wires: Ab initio molecular orbital theory study

Mallick, Govind; Karna, Shashi P.; He, Haiying; Pandey, Ravindra

doi:10.1002/qua.21927

Cited by 3 publications

(2 citation statements)

References 34 publications

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“…The L 0 values in table 1 are similar to the ligand length l of the C 8 , C 12 and C 18 molecules [31], and hence are compatible with the interdigitation of monolayer ligand chains between NCs in the assembly, as found in previous results [14].…”

Section: Structural Characterization Of the Ito Nc And Their Stripessupporting

confidence: 89%

Electron transport within transparent assemblies of tin-doped indium oxide colloidal nanocrystals

Grisolia

Decorde²,

Gauvin³

et al. 2015

Nanotechnology

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Stripe-like compact assemblies of tin-doped indium oxide (ITO) colloidal nanocrystals (NCs) are fabricated by stop-and-go convective self-assembly (CSA). Systematic evaluation of the electron transport mechanisms in these systems is carried out by varying the length of carboxylate ligands protecting the NCs: butanoate (C4), octanoate (C8) and oleate (C18). The interparticle edge-to-edge distance L0, along with a number of carbon atoms in the alkyl chain of the coating ligand, are deduced from small-angle x-ray scattering (SAXS) measurements and exhibit a linear relationship with a slope of 0.11 nm per carbon pair unit. Temperature-dependent resistance characteristics are analyzed using several electron transport models: Efros-Shklovskii variable range hopping (ES-VRH), inelastic cotunneling (IC), regular island array and percolation. The analysis indicated that the first two models (ES-VRH and IC) fail to explain the observed behavior, and that only simple activated transport takes place in these systems under the experimental conditions studied (T = 300 K to 77 K). Related transport parameters were then extracted using the regular island array and percolation models. The effective tunneling decay constant βeff of the ligands and the Coulomb charging energy EC are found to be around 5.5 nm(-1) and 25 meV, respectively, irrespective of ligand lengths. The theoretical tunneling decay constant β calculated using the percolation model is in the range 9 nm(-1). Electromechanical tests on the ITO nanoparticle assemblies indicate that their sensitivities are as high as ∼30 and remain the same regardless of ligand lengths, which is in agreement with the constant effective βeff extracted from regular island array and percolation models.

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Section: Structural Characterization Of the Ito Nc And Their Stripessupporting

confidence: 89%

Electron transport within transparent assemblies of tin-doped indium oxide colloidal nanocrystals

Grisolia

Decorde²,

Gauvin³

et al. 2015

Nanotechnology

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“…The λ i n t in eq for the self-exchange process has two contributions, arising from the geometric relaxation along internuclear coordinate upon moving from the neutral-state to the charged-state geometry and vice versa. The electronic coupling V , another key parameter in the CT process, is the geometrically most dependent element of the kinetic constant because of its value depends on the distance between donor–acceptor and the geometry of the system (orientation of the orbitals); this parameter is also sensitive to changes in the systems under study such as solvents, and temperature, among others. − …”

Section: Resultsmentioning

confidence: 99%

Optical and Electronic Properties of Molecular Systems Derived from Rhodanine

et al. 2018

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Push-Pull functional compounds consisting of dicyanorhodanine derivatives have attracted a lot of interest because their optical, electronic, and charge transport properties make them useful as building blocks for organic photovoltaic implementations.The analysis of the frontier molecular orbitals shows that the vertical transitions of electronic absorption are characterized as intramolecular charge transfer; furthermore, we show that the analyzed compounds exhibit bathochromic displacements when comparing the presence (or absence) of solvent as an interacting medium. In comparison with materials defined by their energy of reorganization of electrons (holes) as electron (hole) transporters, we find a transport hierarchy whereby the molecule (Z)-2-((1,1-Dicyanomethylene)-5-(4-dimethylamino)benzylidene)-1,3-thiazol-4 is better at transporting holes than molecule (Z)-2-((1,1-Dicyanomethylene)-5-(tetrathiafulvalene-2-ylidene)-1,3-thiazol-4.

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Steady-state and time-resolved spectroscopic investigations on intramolecular electron transfer processes within a synthesized methoxynaphthalene dyad by using a nematic liquid crystal medium

Bardhan

Mandal

et al. 2010

Journal of Luminescence

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Length‐dependence of electron transfer coupling matrix in polyene wires: Ab initio molecular orbital theory study

Cited by 3 publications

References 34 publications

Electron transport within transparent assemblies of tin-doped indium oxide colloidal nanocrystals

Electron transport within transparent assemblies of tin-doped indium oxide colloidal nanocrystals

Optical and Electronic Properties of Molecular Systems Derived from Rhodanine

Steady-state and time-resolved spectroscopic investigations on intramolecular electron transfer processes within a synthesized methoxynaphthalene dyad by using a nematic liquid crystal medium

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