Metal Oxides
We study the electronic and optical excited states properties of metal oxides compounds (in particular, TiO2 and ZnO), in nanostructured phases, to highlight their potential for photovoltaics and photorelated applications.
Localized excitons in anatase TiO2
Collaborators: I. Marri, M. Palummo, G. Giorgi, P.E. Trevisanutto, A. Rubio
Codes: Quantum Espresso, Vasp, Yambo
Related Publications:
L. Chiodo, “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.
E. Baldini, A. Dominguez, L. Chiodo, E. Sheveleva, M. Yazdi-Rizi, C. Bernhard, A. Rubio, M. Chergui., “Anomalous exciton temperature dependence in rutile TiO2”, Phys. Rev. B-RC (2017)
E. Baldini, L. Chiodo , A. Dominguez , M. Palummo , S. Moser, M. Yazdi-Rizi , G. Auböck, B. Mallett, H. Berger, A. Magrez, C. Bernhard, M. Grioni, A. Rubio, M. Chergui, “Strongly bound excitons in anatase TiO2 single crystals and nanoparticles”, Nat. Comm., 10.1038/ncomms14938 (2017)
Y. Zhihua, P. E. Trevisanutto, L. Chiodo, I. Santoso, A. R. Barman, T. C. Asmara, S. Dhar, A. Terentjevs, F. Della Sala, V. Olevano,T. Venkatesan, A. Rusydi, “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.
Stable Ru-complex with two H2 ligands coordinated to the central metal
Collaborators: M Lauricella
Codes: Quantum Espresso, cp2k
Related Publications:
M. Lauricella, L. Chiodo, G. Ciccotti, A. Albinati, “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).
