Context: Halide perovskites are a very active field of research for their applications in photovoltaics (PV), light emitting devices, X-ray detectors, and more. The role of interfaces in the devices, especially in enhancing carrier extraction in solar cells, is crucial. Atomic scale modelling of bulk and surfaces of these
materials is challenging, because of their softness, associated with anharmonic behaviour and local atomic disorder (polymorphism), spin-orbit coupling and polar distortions. In spite of recent advances in describing polymorphism and anharmonic lattice dynamics in the bulk, studies of surface and interface properties are recent and still rare.
Description and duties: The work will focus on building predictive models of interfaces between pérovskites light absorbers and electron/holes transport layers (ETL/HTL) based on Density Functional Theory. Existing and new HTL/ETL materials will be investigated with a special focus on understanding passivation mechanisms, defects at the interface, their stability and kinetics. Development of machine learning potential is envisaged.