Team 2

Ab-initio calculation of periodic structures – CASP

Team 2

The objective of the members of this team is divided into two main axes: Ab-initio calculation and Simulation.
Using ab-initio calculations, we are interested in the investigation of important transparent conductive oxide (TCO) materials such as: SnO2, TiO2, ZnO, and others. Over the past twenty years, they have attracted much attention due to their potential applications and have received great interest in several application areas, such as solar cells, optoelectronic devices, touch screens, oxidation catalysts. , lasers, light-emitting diodes, detection of harmful gases, spintronics, acoustic devices, information storage or other reading heads and in the medical field such as magnetic resonance imaging (MRI).
With appropriate doping with a transition metal or rare earth element, metal oxides in thin nanominiaturized films can exhibit interesting electronic, optical and magnetic properties. They are therefore excellent candidates for the positions mentioned above.
The main objective of our research team is to predict new TCO-based materials with adequate physical properties using recent versions of computational codes which gives us at least the opportunity to calculate and thus predict the different properties. physical nevertheless those that we find difficult to determine experimentally such as Raman intensities for better experimental identification. Finally, the theme of our work falls within this perspective which consists of interpreting the effect of experimental conditions on the structural, electronic, magnetic and spectroscopic IR and Raman properties of TCOs in thin nanocrystalline layers or in bulk based on the results of ab initio calculation.
Whereas, for atomistic modeling and simulation methods are of utmost importance in manufacturing as they can help reduce the time and cost of experimentation. In our simulation work, we use the kinetic Monte Carlo (KMC) technique to develop, test, evaluate and analyze the characteristics and properties of micro and nano components and systems.
Our work focuses on the areas of crystal growth epitaxy, dry silicon oxidation and silicon etching simulations. We can provide fundamental understanding and shed light on phenomena such as grain size, point defects, number of layers, stoichiometry, surface roughness and more, a difficult, or in some cases impossible, task to achieve.