Doped metal-halide perovskites CsPbX3 (X=Cl, Br or I) nanocrystals (NCs), which combine the desirable broadband absorptive properties of perovskite semiconductors with the richly tunable color emission profiles of sensitized metal ion dopants, have a great potential in the application of high-efficiency solar cells, LEDs, and lasers. Successful doping of various trivalent lanthanide ions (or rare earth ions, RE) into colloidal perovskite NCs has been recently reported. For example, ytterbium (Yb3+)-doped CsPbX3 exhibits over 100% photoluminescence quantum yields (PLQY) as a result of picosecond quantum cutting process, indicating its opportunities to serve as downconverters in solar-energy-conversion technologies. Despite of the experimental evidence, the electronic structural nature of the defect has not yet been fully understood. In this project, computational analysis will be performed to study the microscopic defect structure of CsPbX3 perovskites doped with trivalent metal ions.
Advisor: Xiaosong Li – Chemistry