Energy Harvesting and Storage Materials
Research in this thrust will focus on a number of highly topical candidate materials for enhanced harvesting and utilization of solar energy in the context of photovoltaics, photocatalysts and batteries/supercapacitors:
- Hybrid inorganic / organic perovskite materials have burst onto the international photovoltaic scene with dramatic solar efficiency benchmarks in the past 18 months. A joint simulation / synthetic / characterization effort will target new variants that offer safer and more robust properties than the current lead-based materials.
- Materials design efforts for 3rd generation photovoltaics focus on hybrid multilayer systems for wider spectral absorption ranges as well as vibronic engineering to enable harvesting of hot carriers. Computational efforts will be key to understanding and designing these properties.
- Bandgap manipulation through interfacial charge transfer between surface passivated silicon nanoparticles and insulating dielectrics offers a new approach to silicon based nanoparticulate photovoltaics that will be explored in a synergistic computational, synthesis and characterization / testing effort.
- Mechanistic probing of protonic interactions with and within battery and supercapacitor materials is most readily addressed with first principle calculations and molecular dynamics. Calculations will complement and accelerate experimental studies.
- Synthetic nanoarchitectures for implementing metal-hydride-based hydrogen storage are promising enhanced energy storage materials technologies; however, mechanistic understanding is crucial to advance the design process. This will be addressed with multiscale computational modelling.