We present a combined theoretical and experimental investigation of the role of pyridine-based functionalizers (IMs) at the hybrid titania (TiO 2)/poly(3-hexylthiophene) (P3HT) interface. We first used density functional theory to study the electronic structure and adsorption energy of several IMs, isolated and self-assembled, on a TiO2 anatase (101) surface. Small details in the molecular structure are found to induce strong differences in the morphology of the corresponding self-assembled monolayer. We then used model potential molecular dynamics simulations to study the translational and rotational diffusion of a P3HT oligomer on the naked and functionalized TiO2 surfaces. We correlate the photovoltaic performance measured on TiO2/IM/P3HT with the degree of order of the interface. In particular, we find that the thiol group of 4-mercaptopyridine is able to stabilize the corresponding self-assembled interlayer. This, in turn, increases the polymer mobility on the inorganic surface, yielding a larger polymer/substrate interface area.

Role of molecular thermodynamical processes at functionalized polymer/metaloxide interfaces for photovoltaics

MALLOCI, GIULIANO;
2013

Abstract

We present a combined theoretical and experimental investigation of the role of pyridine-based functionalizers (IMs) at the hybrid titania (TiO 2)/poly(3-hexylthiophene) (P3HT) interface. We first used density functional theory to study the electronic structure and adsorption energy of several IMs, isolated and self-assembled, on a TiO2 anatase (101) surface. Small details in the molecular structure are found to induce strong differences in the morphology of the corresponding self-assembled monolayer. We then used model potential molecular dynamics simulations to study the translational and rotational diffusion of a P3HT oligomer on the naked and functionalized TiO2 surfaces. We correlate the photovoltaic performance measured on TiO2/IM/P3HT with the degree of order of the interface. In particular, we find that the thiol group of 4-mercaptopyridine is able to stabilize the corresponding self-assembled interlayer. This, in turn, increases the polymer mobility on the inorganic surface, yielding a larger polymer/substrate interface area.
Physical and Theoretical Chemistry; Electronic, Optical and Magnetic Materials; Surfaces, Coatings and Films; Energy (all)
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11584/137534
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