Predicting materials and device structure by Materials Theory tools, Computation, & Design

This tutorial supports the special session and focuses on fundamental understanding and relevant scientific advances in the theoretical aspect of materials and nanomaterials for the realization of devices with a variety of functionalities. Through the calculation of some materials properties including lattices constants, band structure, the density of state, optical properties and other physical and chemical properties of Matter. These calculations can be applied to all condensed matter systems, ranging from metals, semiconductors, and insulators to complicated nanostructures.

We will discuss also various approaches for tuning the electronic properties of a new 2D materials with graphene-like properties and present predictive simulations and modeling through layer thickness, strain engineering and doping for the fabrication of atomic-scale mono and few layers van der Waals devices with controllable mechanical, electrical and optical properties that can be stable, flexible, and transparent for several applications such as photovoltaics, H2 production via water splitting, hydrogen storage, photovoltaic solar energy conversion,Li/Na Ion batteries (other spintronic devices are not excluded).

Calculating the electronic structure of random alloys with the KKR-CPA method
By Prof. EL Mehdi Salmani, Faculty of Science, Mohammed V University, Rabat, Morocco