Metal Oxides and Oxynitrides

We study the electronic and optical excited states properties of metal oxide compounds (TiO2 and ZnO) and oxynitrides, in nanostructured phases, to highlight their potential for photovoltaics and photorelated applications.

Two-dimensional innovative materials for photovoltaics, Current Opinion in Green and Sustainable Chemistry 17, 49-56 (2019). doi: 10.1016/j.cogsc.2019.04.004.

Anomalous exciton temperature dependence in rutile TiO₂, Phys. Rev. B-RC (2017)

Strongly bound excitons in anatase TiO₂ single crystals and nanoparticles, Nat. Comm., 10.1038/ncomms14938 (2017)

Emerging giant resonant exciton induced by Ta substitution in anatase TiO₂:

A tunable correlation effect,  Phys. Rev. B 93, 205118 ( 2016)

Metal Complexes 

We study the dynamics of hydrides in metal complexes for their potential application in hydrogen storage.

Ab initio accelerated molecular dynamics study of the hydride ligands in the ruthenium complex: Ru(H₂)₂H₂(P(C₅H₉)₃)₂, Phys Chem Chem Phys (2019).

Hybrid Interfaces

We study the properties of organic molecules, surfaces, and interfaces of organic/inorganic systems.

N‐Heterocyclic Carbenes on a III‐V Semiconductor: From Chain Formation to Ordered Monolayers, Angewandte Chemie International Edition, e202511094 (2025)

Collaborators: I. Marri, G. Cantele, M. Palummo, M. Lauricella.

People

Letizia Chiodo, Ihor Kupchak.

Projects

CoNverSion – Computational Design of Novel Metal and Metal-Free Oxynitrides for Solar Energy Conversion – PRIN 2022