Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 117, Issue 27, Pages 13894-13901Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp4042759
Keywords
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Funding
- Italian Institute of Technology under Project Seed POLYPHEMO
- Regione Autonoma della Sardegna under L. R. [CRP-249078]
- MIUR Under PON (Project NETERGIT)
- Consiglio Nazionale delle Ricerche (Project RADIUS)
- European Union Seventh Framework Programme [FP7] [316494]
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We present a combined theoretical and experimental investigation of the role of pyridine-based functionalizers (IMs) at the hybrid titania (TiO2)/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.
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