MUST · Comprehensive multiscale modelling of atomistic and electronic structure of radiation-induced defects in semiconductors

Despite more than a century of interest in the effects of energetic particles in matter, quantitative predictions of the radiation damage remain elusive in many cases. The goal of this project is to transform the study of radiation-induced damage in semiconductors from an empirical approach to one of fundamental physics, to obtain reliable predictions of radiation damage crucial for practical applications. Particle irradiation effects are of great importance, since they can modify the physical and mechanical properties of materials, the outcome of which is often detrimental to the materials employed in high radiation environments. Conversely, ion irradiation also has the potential to improve material performance, and ion beam modification of materials is used widely in semiconductor technology. In this project, I will elucidate the fundamental quantum effects under irradiation in semiconductors, and their impact on the atomic dynamics, through a multi-scale modelling scheme employing a combination of ab initio calculations and large scale atomistic simulations. The high gain from the project will be quantitative high-fidelity predictions of radiation effects in semiconductors, to enable the optimal design of components for power devices, and the development of next generation electronics for demanding environments.I will develop a genuinely predictive modelling scheme, using a combination of state-of-the-art first principles calculations, machine learning methods for modelling atomic interactions, and molecular dynamics simulations in multi-million atom systems, together with electron microscopy simulations and ion range calculations to obtain quantitative predictions of experimentally measurable radiation effects for different irradiating particles and energies. This methodology will form a truly bottom-up approach to the study of radiation damage in technologically relevant semiconductor materials.