Presentation on "First-principles studies on advanced electronic materials" for NN22

Abstract: Quantum-mechanical first-principles calculations are a powerful tool in the design and optimization of novel materials and systems employed in advanced electronic devices. Here we will present a summary of recent results obtained with the so-called Density Functional Theory (DFT) method on key physical properties (such as stability, structural details, electronic, optical and chemical properties) for a range of materials that are promising candidates for state-of-the-art technological applications. The main focus will be on the elucidation of atomic-scale mechanisms underlying the enhancement of the performance of organic electronic devices through doping and on the interaction of atmospheric species (namely, OH and nitrate radicals, as well as ozone) with self-assembled monolayers of suitable organic molecules on the facets of silicon nanowires. Additional Information: Leonidas Tsetseris delivered this presentation for the 2022 Nanotexnology conference, and in particular the 19th International Conference on Nanosciences and Nanotechnologies (NN22). RADICAL represents a 'Fundamental Breakthrough in Detection of Atmospheric Free Radicals'. Find out more on the RADICAL project website: radical-air.eu The RADICAL project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement number 899282