AI-accelerated quantum mechanical modelling of the optical properties of semiconductor materials

This bilateral project with UNamur is directed at reducing the computational cost of accurate electronic structure calculations for complex defect systems. 

Semiconductor materials play an important role in emerging technologies, ranging from quantum computing and communication to energy-efficient materials. Their optical properties can be tuned by introducing defects into their crystal structure, creating functionalities that are not present in the pristine material. Achieving control over these properties requires a detailed understanding of defect behaviour at the atomic level, which can be obtained through quantum mechanical modelling.

This project explores how artificial intelligence (AI) can accelerate the study of the large number of possible defect configurations in semiconductor materials. By combining AI with quantum mechanical modelling, the computational cost of atomistic simulations can be significantly reduced, lowering the carbon footprint of atomistic simulations.

E. Aylin Melan, MSc. Materiomics’24