Atomistic modelling of solid surfaces and 2D structures

Project Level: Summer, Honours, Masters, PhD

Density functional theory (DFT) is a prominent tool that enables the simulation of materials and molecules at the atomic scale 'from first principles', i.e., without relying on empirical data. To underscore its importance in modern materials physics and beyond, it should suffice to mention that 12 papers on the top-100 list of the most-cited papers of all time, including 2 of the top 10, are all related to DFT. In this project, first-principles DFT calculations will be used to investigate and characterise the structural and electronic properties of 2D structures and solid surfaces. These properties can be directly compared to experimental data, such as scanning tunneling microscopy (STM) experiments conducted in SMP. Target systems include solvated molecules on alkali halide structures, perovskite materials for next-gen solar cells, and oxide structures on metal superconductors.

The student will gain experience with widely used first-principles materials modelling software and high-performance computing.