Research project Hybrid perovskite solar cells seen in the new light of theoretical simulations
Hybrid perovskite solar cells have had an unprecedented increase in power conversion efficiency. With theoretical simulations we are investigating the materials to resolve intrinsic problems with toxicity and stability.
We use a unique combination of modern quantum chemistry (including density functional theory) and molecular dynamics simulations to investigate realistic models of the perovskite materials and their interfaces. The tools allow us to extract material properties with predictive power and simulate spectroscopic observables. Hence, in our close collaboration with leading experimental groups, we can evaluate the models and gain insights into the electronic structure and dynamics, the mechanisms of charge carrier recombination and charge transport across interfaces with the overall purpose to enable a rational design of cheap, efficient and environmentally friendly hybrid perovskite solar cells.
Project description
Current perovskite technology is held back by several limitations in the design, including critical stability and environmental issues. The currently supreme perovskite solar cells include the element lead, which needs to be substituted or contained in a closed life-cycle. There is also a serious lack of understanding of the fundamental electronic and optical properties of the materials and of the underlying energy conversion processes in the solar cells. The microscopic insight from molecular dynamics simulation and quantum chemistry gives mechanistic details to guide material design.
Project members
Project managers
Michael Odelius
Professor
Members
Cody Maximillian Sterling
Doktorand
