| KEYWORD |
Ab initio simulation of optical absorption and excitonic properties of 2D materials with photocatalytic applications
Parole chiave PHYSICAL CHEMISTRY, QUANTUM MECHANICAL SIMULATIONS, SIMULATION
Riferimenti GIANCARLO CICERO, MICHELE RE FIORENTIN
Gruppi di ricerca AA - Materials and Processes for Micro and Nano Technologies
Tipo tesi COMPUTATIONAL
Descrizione Computational techniques based on quantum mechanics and many-body perturbation theory are able to provide deep understanding and predictions on the optoelectronic and properties of materials. In this thesis, we shall explore the behavior of newly-synthesized low-dimensional materials with promising applications to photocatalysis. By learning Density Functional Theory and the quantum theory of many-body systems, the student will be able to perform high-level computational simulations of key properties of selected materials: electronic bandgap, optical absorption, exciton levels and binding energy, electronic band alignment to reduction potentials. Through this work, the student will become familiar with fundamental techniques in the theoretical physics of condensed matter, while producing original research results that will enhance our understanding of the photocatalytic properties of 2D materials.
Scadenza validita proposta 17/07/2025
PROPONI LA TUA CANDIDATURA