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Ab-initio modeling of ballistic thermal transport

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Short Description

The project is aimed to provide the student the basic knowledge of Density Functional Theory (DFT) and Non Equilibrium Green's Function (NEFF) method. They represent the state-of-art of modeling for numerical simulations in vibrational,optical, and electronic properties and transport properties of functional devices, respectively.To obtain accurate results and predict the characteristics of not-yet-fabricated structures, DFT and NEGF must be combined with each other, the former provides the Hamiltonian and Hessian matrices that the latter needs. The project will focus on thestudy of ballistic thermal properties of 2D Transition metal dichalcogenide (TMDs), such as MoS2. The software involved in this project will be the DFT tool Quantum ESPRESSO and VASP as well as the device simulator OMEN.

The Big Picture

Integrated electronics constitute one of the most important and spread aspects of our everyday life and among the years the size shrinking of transistors, the active component of all integrated circuits, has been supported and encouraged by several aspects. Obviously, in order to improve the performances of devices, the indefinitely reduction of dimensions can not be the only prospective, but it must be combined with the research of new channel materials able to replace Silicon. Here, the quantum confinement plays a fundamental role, since it has been demonstrated that it significantly affects the properties of nano-sized materials with respect to their bulk counterparts. The simulations will focus on Transition Metal Dichalcogenide(TMDs), which consist of one layer of a transition metal sandwiched between two chalcogen layers. Single-layers of TMD have received a wide attention following the the demonstration of a properly working MoS2 transistor. The final goal would be to found trends able to make the research more target-oriented and less hazarous.

Status: Available

Looking for 1 Master student
Interested candidates please contact: Sara Fiore


We are seeking a candidate with a basic knowledge in solid state physics and quantum mechanics. Familiarity withprogramming language (python, c++) as well as ab-initio modeling are appreciated, but not necessary.


40% Theory
40% Simulations
20% Analysis


Mathieu Luisier

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