2D Materials: Theoretical Study of Magnetic and Contact Properties

Korte inhoud:In the continuous effort to scale down the building blocks of integrated circuits, two-dimensional (2D) materials have attracted a lot of attention recently. Not only are they inherently very thin, with thicknesses up to only a few atomic layers, 2D materials possess a wide range of properties which could be very useful in future logic and memory devices. In this project, we study the magnetic and electronic properties of 2D materials using theoretical models and simulations. In a first part of the project, we investigate the magnetic properties of layered WSe2 and PtSe2, with magnetic dopants between the layers. While WSe2 and PtSe2 themselves are not inherently magnetic, the magnetic dopants interact with the WSe2 and PtSe2 layers to form new materials with magnetically ordered low-temperature states. Using a combination of Density Functional Theory (DFT) and a magnetic Monte Carlo solver, we investigate the stability and nature of the magnetic phases. Furthermore, we investigate the thermodynamic stability of our compounds and look into the impact of W or Pt vacancies. The second part of this project concerns metal contacts to 2D semiconductors. These contacts are extremely important for the creation of efficient 2D-semiconductor transistors and must therefore be understood properly. We build a flexible simulation tool that models the electronic transport through such contacts in a quantum mechanical description. Using the model, we extract key parameters such as the contact resistance.

Jaar van publicatie:2023

Toegankelijkheid:Open