Τίτλος / Title

First-principles simulations for the surface chemistry of doped oxides and halide perovskites

Τριμελής Συμβουλευτική Επιτροπή

Επιβλέπων/ουσα:     Γιάννης Ρεμεδιάκης

Μέλη:                         Γιώργος Κοπιδάκης, Γιώργος Κενανάκης

 

Περίληψη / Abstract

This will be a theoretical and computational study of the surface chemistry of ionic materials with applications in photocatalysis and chemical sensing. By combining quantum-mechanical methods such as Density Functional Theory with machine learning techniques, we aim to simulate properties and processes of relevant materials such as ZnO and halide perovskites. Particular focus will be given to carbon-doped and graphene-modified ZnO surfaces, exploring how changes in structure and composition affect their electronic properties and reactivity. Later in the project, we will extend the methodology to halide perovskites, studying how defects and dopants influence their sensing capabilities.