Atomic origin of instability at the perovskite interfaces
Atomistic insights are essential for understanding the (meta)stable atomic structures and electronic properties of solid-state materials—such as perovskites—and of molecules, including passivating agents. By resolving these atomic configurations, we can uncover how electrons are exchanged at the material–molecule interface, enabling a deeper understanding of how molecules affect the electronic properties of the material and eventually the performance of the PV devices.
To this end, we harness the capabilities of first-principles calculations, complemented by emerging AI algorithms, to uncover atomistic mechanisms across multiple scales that govern the high efficiency and stability of perovskite materials.
Selected publications under this research project:
- Advanced Materials: Dual-site passivation of sulfonamide for high-efficiency (certificed 26.3%) and high-stability (1100 hours) PV cells
- Advanced Energy Materials: Multi-site coordination of perovskite surfaces by additives for enhanced crystallization and reduced defects
- More …
Funding
This project is supported by ACAP (funded by ARENA), the National Computational Infrastructure of Australia, and the Pawsey Supercomputing Centre.
People
Dr Hualin Zhan
Prof Kylie Catchpole
Prof Klaus Weber
Prof Zhe Liu
