Objectives of Programme's Learning Outcomes

• In the field of chemistry, possess highly specialised and integrated knowledge and a wide range of skills adding to those covered in the Bachelor's programme in chemistry.

Learning Outcomes of UE

Developing practical knowledge for the interpretation of the electronic structure of molecules and solids

UE Content: description and pedagogical relevance

Electronic structure of materials ultimately dictates their performances in strategic technologic fields, as energy conversion, electronics, sensing, etc. This course aims at providing the students with sounded knowledge of electronic structure of semiconducting materials, with special emphasis on the interpretation of results from simulations and exploitation of modern approaches.

The course adopts a learn by practice approach, with a series of frontal lectures (ca. 7.5hours) aimed to illustrate the fundamental theoretical concepts needed and practical classes in front to a computer (ca. 7.5hours) where these concept will be used to simulate the electronic structure both of model systems and materials with practical relevance (polymers, silicon, gallium arsenide, graphene).
Theoretical background will consist in:
1) The concept of the mean-field potential as a bridge from the quantum many-body problem to single particle picture.
2) Analogies and differences between semi-empirical and ab-initio approaches.
3) The electronic structure of periodic systems: Bloch theorem and indirect lattice.
4) Basis-set expansion and variational principle.

Practical applications of these concepts will be:
1) Classical tight-binding simulation of simplified model systems: cubit lattice with 1 orbital basis, followed by more complex bases.
2) Classical tight-binding simulations of materials with technological relevance: oxide perovskites, silicon, graphene, polymers
3) State-of-the-art ab-initio Density Functional Theory (DFT) simulations.

The course will be held in English

Prior Experience

Not applicable