The anisotropy of the n-type charge transport of a fluoro-alkylated naphthalene diimide is investigated in the framework of the non-adiabatic hopping mechanism. Charge transfer rate constants are computed within the Marcus–Levich–Jortner formalism including a single effective mode treated quantum-mechanically and areinjectedinakineticMonteCarloschemetopropagatethechargecarrierinthecrystal.Chargemobilities are computed at room temperature with and without the influence of an electric field and are shown to compare very well with previous measurements in single-crystal devices which offer a superior substrate for testing molecular models of charge transport. Thermally induced dynamical effects are investigated by means of an integrated computational approach including molecular dynamics simulations coupled to quantum-chemical evaluation of electronic couplings. It is shown that charge transport occurs mainly in the b,c crystallographic plane with a major component along the c axis which implies an anisotropy factor in very good agreement with the observed value.

Sofia Canola, Fabrizia Negri (2014). Anisotropy of the n-type charge transport and thermal effects in crystals of a fluoro-alkylated naphthalene diimide: a computational investigation. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 21550-21558 [10.1039/C4CP03231D].

Anisotropy of the n-type charge transport and thermal effects in crystals of a fluoro-alkylated naphthalene diimide: a computational investigation

CANOLA, SOFIA;NEGRI, FABRIZIA
2014

Abstract

The anisotropy of the n-type charge transport of a fluoro-alkylated naphthalene diimide is investigated in the framework of the non-adiabatic hopping mechanism. Charge transfer rate constants are computed within the Marcus–Levich–Jortner formalism including a single effective mode treated quantum-mechanically and areinjectedinakineticMonteCarloschemetopropagatethechargecarrierinthecrystal.Chargemobilities are computed at room temperature with and without the influence of an electric field and are shown to compare very well with previous measurements in single-crystal devices which offer a superior substrate for testing molecular models of charge transport. Thermally induced dynamical effects are investigated by means of an integrated computational approach including molecular dynamics simulations coupled to quantum-chemical evaluation of electronic couplings. It is shown that charge transport occurs mainly in the b,c crystallographic plane with a major component along the c axis which implies an anisotropy factor in very good agreement with the observed value.
2014
Sofia Canola, Fabrizia Negri (2014). Anisotropy of the n-type charge transport and thermal effects in crystals of a fluoro-alkylated naphthalene diimide: a computational investigation. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 21550-21558 [10.1039/C4CP03231D].
Sofia Canola;Fabrizia Negri
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/342532
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