Project: SENT_TO_NY - Study of CovEred and functioNalized Tio2 nanostrucTures: the role Of maNy-bodY

Prace Call: 17th
ID: 2018184435, Leader: Ivan Marri
Affiliation: Istituto Nanoscienze, IT
Research Field: Chemical Sciences and Materials
Collaborators: Andrea Ferretti Istituto Nanoscienze IT , Daniele Varsano Istituto Nanoscienze IT , Giovanni Cantele CNR-SPIN IT , Letizia Chiodo Università Campus Bio-Medico IT , Elisa Molinari Università degli studi di Modena e Reggio Emilia IT
Resource Awarded: 30 Mil. core hours on Marconi - KNL

Abstract

Titanium dioxide (TiO2) is emerged in the last two decades as one of the most important materials for photocatalytic and photovoltaic applications. For these motives TiO2 have been extensively investigated both theoretically and experimentally. In this project we aim at investigating electronic and optical properties of TiO2 nanosystems within the framework of the Many Body Perturbation Theory (MBPT), that is using one of the most powerful theoretical method to gain direct access to electronic and optical properties of solids. Excited states calculations are normally performed for bare and pristine systems, neglecting fundamental effects induced by passivation in the nanomaterial response. In this proposal we will apply GW and BSE@GW techniques to investigate two fundamental aspects of TiO2 nanostructures, that are the role played by molecular functionalization and by the passivation. We will consider TiO2 nanocrystals (NCs) and nanowires (NWs) of different phase and coverage. Moreover we will focus on functionalization, by analysing two prototypical photocatalytic and photovoltaic systems, methanol and catechol adsorbed on TiO2 NCs. We will investigate how passivation modify properties of these systems and we will identify the best configuration for both photocatalytic and photovoltaic applications. Remarkably, due to the complexity of the calculations, these important organic-oxide interfaces have been studied so far only considering TiO2 surface as substrate, despite the most important technological applications are based on engineered TiO2 nanostructures. The project SENT_TO_NY will provide a complete characterization of electronic levels and optical excitations in such hybrid systems, filling an important gap in metal-oxide nanostructures knowledge.