Enrico Ronca

TL;DR: A fully first-principles investigation on APbI3 perovskites with A = Cs(+), MA, and FA shows evidence that the tetragonal-to-quasi cubic structural evolution observed when moving from MA to FA is due to the interplay of size effects and enhanced hydrogen bonding between the FA cations and the inorganic matrix altering the covalent/ionic character of Pb-I bonds.

TL;DR: PySCF as mentioned in this paper is a Python-based general-purpose electronic structure platform that supports first-principles simulations of molecules and solids as well as accelerates the development of new methodology and complex computational workflows.

TL;DR: The prototypical interface between organohalide perovskites and TiO2 is investigated by first-principles electronic structure calculations and it is found that the stronger interaction of MAPbI3-xClx withTiO2 modifies the interface electronic structure, leading to a stronger interfacial coupling and to a slight TiO1 conduction band energy upshift.

TL;DR: In this article, the effect of dye adsorption on the TiO2 conduction band energy in dye-sensitized solar cells was investigated, and it was shown that an extensive charge rearrangement accompanies the dye-TiO2 interaction, which amounts to transfer of up to 0.3-0.4 electrons from the dyes bound in a dissociative mode to the semiconductor.

TL;DR: An integrated strategy which combines FT-IR measurements with DFT calculations to individuate the energetically favorable TiO(2) adsorption mode of acetic acid, as a meaningful model for realistic organic dyes is proposed.