Manipulating properties of transition metal oxides interfaces (Proxima)

We aim at developing a comprehensive model of oxygen vacancies and hydrogen passivation and their role at the interfaces comprising transition metal oxides. We want to predict and manipulate two important physical properties: 1) charge carrier dynamics and 2) absorption and vibrational spectroscopy signature. Theoretical model including surface crystalline orientation, chemical bonding states, vibrational spectra and density of defect states will be built based on density functional theory (DFT) as implement in CASTEP, Gaussian and other software packages. The studied materials will be MoO3 and ZnO in the form of layers or nano-columns or in contact with silicon or hybrid perovskite (CH3NH3PbI3). For characterization we will apply either photoluminescence as a sensitive and non-contact probe to study trap sites and recombination or vibrational spectroscopy in an arrangement sensitive to surfaces to study chemical and microstructural properties. Samples will be prepared by magnetron sputtering, hydrothermal growth and pulsed laser ablation, followed by annealing in oxygen or hydrogen.