Thesis projects
Ab initio modeling and characterization of novel 2D carbon materials (MSc)
Description: 2D carbon networks combining atoms with sp- and sp2- hybridization represent nowadays a promising class of novel materials beyond graphene, with perspective of application in many fields (electronics, energy conversion….).
These systems can be obtained via the assembly of organic molecules on a metal surface through a multi-step, temperature-dependent process. The final geometry of the network, dictated by the choice of the molecular precursors, influences the properties of the material that are also sensitive to the interaction with the supporting substrate.
The project aims to understand the structure-property relationship of 2D carbon networks via ab initio simulations in the framework of the Density Functional Theory.
The student will be asked to learn an ab initio computational code and simulate 2D networks to face one of these aspects:
Mechanism of growth: calculation of reaction paths of molecular precursors on the metal surface
Detailed characterization of structural and electronic properties of 2D networks and effects of the substrate
Quantum transport in lateral heterojunction: calculation of the electronic current flowing through 2D carbon networks laterally connected (Non Equilibrium Green's function techniques).
Expected duration: 7/8 months
Ab initio modeling of defects for quantum technologies (MSc)
Description: Single point defects in semiconductors and 2D materials have been envisioned as suitable solid-state systems for applications in future quantum technologies. Ab initio theoretical calculations can provide useful insight for their complete characterization, also supporting and guiding experiments.
The student will be asked to learn an ab initio computational code based on Density Functional Theory and simulate defects as magnetic atoms in 2D materials (ex. hBN or graphene), dopant atoms or aggregates in silicon. Starting from an initial assesment of the defect stoichiometry, structure and stability of the defect, the project will focus on the characterization of the ground-state and excited-state properties.
Expected duration: 7/8 months
Testing the implementation of Zeeman effect in the SIESTA code(BSc)
Description: Applying a Zeeman magnetic field to the spins in a solid allows to have access to the linear magnetic susceptibility tensor and the linear magnetoelectric tensor. A recent implementation of this effect, realized through an effective additional potential acting on the spin density, has been recently realized in the Density Functional based code SIESTA. The student will be asked to test the implementation by running calculations in SIESTA for selected cases studying the effect of the magnetic field on the electronic structure of solid-state systems. The comparison of the results with those obtainable with other ab inito codes will allow to refine and check the new module and to include it in the future released version of the code.
Expected duration: 2/3 months