Gabriele D'Avino

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We present a theoretical investigation of the anomalous ferroelectricity of mixed-stack charge transfer molecular crystals, based on the Peierls-Hubbard model, and first-principles calculations for its parametrization. This approach is first validated by reproducing the temperature-induced transition and the electronic polarization of TTF-CA, and then(More)
The increasing use of wireless sensor networks (WSNs) calls for solutions for mastering the complexity due to WSN heterogeneity and differentiated user needs. This paper presents an architecture, named iCAAS, designed to collect, to store, to manage and to make available to users data received from heterogeneous WSNs. The aim of the architecture is to(More)
Fc-PTM is a valence tautomeric radical, where the ferrocene (Fc) group, a good electron donor, is linked by an ethylenic spacer to a perchlorotriphenylmethyl radical (PTM(*)), a good electron acceptor. In solution this compound exists mainly in the neutral Fc-PTM(*) form which can be photoexcited through an intramolecular electron transfer to the(More)
We address charge separation and recombination in polymer/fullerene solar cells with a multiscale modeling built from accurate atomistic inputs and accounting for disorder, interface electrostatics and genuine quantum effects on equal footings. Our results show that bound localized charge transfer states at the interface coexist with a large majority of(More)
Essential state models are presented to discuss absorption spectra of two related donor-acceptor (DA) chromophores that show two solvatochromic bands in the near-infrared spectral region. The two-state model only accounts for the lowest energy band and results in a very small value of mu(0), the dipole moment associated with the D(+)A(-) state. The model is(More)
Organic ferroelectric materials operating at room temperature are in demand in the emerging field of lightweight, flexible and environmentally friendly electronics. Tayi et al.1 reported roomtemperature ferroelectricity in organic mixed-stack charge-transfer crystals, produced using a supramolecular design concept—the lock-arm supra molecular ordering(More)
The molecular organization of functional organic materials is one of the research areas where the combination of theoretical modeling and experimental determinations is most fruitful. Here we present a brief summary of the simulation approaches used to investigate the inner structure of organic materials with semiconducting behavior, paying special(More)
Diffuse x-ray data for mixed-stack organic charge-transfer crystals approaching the neutral-ionic phase transition can be quantitatively explained as due to the softening of the optical phonon branch. The interpretation is fully consistent with vibrational spectra, and underlines the importance of electron-phonon coupling in low-dimensional systems with(More)
Current research in organic electronics is clearly evidencing that the strive to produce efficient organic electronic devices requires high performance materials that can only be realized through a rational design [Special11]. Although polymer-based systems are at the moment the most appealing for market applications, mainly because of their solution(More)
The rise of 2D materials made it possible to form heterostructures held together by weak interplanar van der Waals interactions. Within such van der Waals heterostructures, the occurrence of 2D periodic potentials significantly modifies the electronic structure of single sheets within the stack, therefore modulating the material properties. However, these(More)