Content of Learning Activity

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

Required Learning Resources/Tools

Slides will be provided by the responsible of the course.
In addition, references to book chapters and articles will be provided during the lectures. 

Recommended Learning Resources/Tools

Not applicable

Other Recommended Reading

Not applicable

Mode of delivery

• Face-to-face

Type of Teaching Activity/Activities

• Cours magistraux

Evaluations

The assessment methods of the Learning Activity (AA) are specified in the course description of the corresponding Educational Component (UE)