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Colloque / Séminaire

Séminaire CETHIL - Tailoring Properties of Nanostructures through Atomic Scale Computational Design

Le 27 février 2020

14h30
Amphithéâtre Claude Chappe, INSA Lyon


Langue / language: the presentation will be in English

Présenté par : Joseph Kioseoglou, Department of Physics, Aristotle University of Thessaloniki, Greece

Joseph Kioseoglou, Department of Physics, Aristotle University of Thessaloniki, Greece

Résumé au format pdf + biographie de l'orateur

Semiconductor heterostructures offer the possibility of electronic property engineering and thus find their way in numerous optoelectronic applications. Core/shell nanoparticles(NPs) and nanowires(NWs), in which the core and the shell are of different materials, offer a way to relax the strain induced by the lattice parameter mismatch and create defect-free interfaces, owing to their large surface to volume ratio. Interatomic potential based Molecular Dynamics(MD) simulations as well as ab initio calculations are employed to investigate the structural, thermal and electronic properties of polar GaN/AlN core/shell nanowires. The bandgaps of the nanowires are scrutinized through ab initio simulations of 103 atoms.

The influence of strain on the energetics and the electronic properties of NWs consisted of a GaN base part followed by a superlattice part of successive InxGa1-xN nanodisks(NDs) separated by GaN spacers is investigated by MD simulations as well as by ab initio calculations.

Moreover, numerous structural phenomena related with metallic NPs such as coalescence, sintering, segregation and aggregation are frequently observed and modeled using Molecular Dynamics (MD) and Monte Carlo (MC) methods. In addition, NP-surface interaction involves a variety of fundamental phenomena, providing a unique system for studying electron transport mechanisms. Ab initio as well as interatomic potential based MD and MC simulations are employed to investigate the structural, thermal and electronic properties of a variety of metallic NPs. The band structures and charge transfer of the nanoparticles supported on metal oxides are scrutinized in several cases through ab initio simulations of thousands of atoms.