In practice it is not easy to control the nature of the perovskite interface. It might be possible, but since perovskite is most commonly grown by solution-based processes, which is very sensitive to the sorrounding atmosphere (which in turn depends on solvent evaporation), crystallzation is difficult to control. Can a mixed-terminated interface be considered?
Secondly, have you considered intrinsic point deffects on the perovskite? Can those be included?
Thank you.
Anonymous said…
I have seen some control of the surfaces, which should be the first step to control he interface wth the layer upon it. In particular, the ionization energy varies strongly with the surface richness on Pb or N, and this correlates well with the calculations for different surface terminations. Characterization of the interface seems difficult, maybe impossible.
Bulk intrinsic point defects are generally in concentration of parts per million. We cannot simulate these concentrations realistically. In bulk systems one can study the defects with increasingly larger supercells, and to do extrapolatiosn, but here the interfaces hamper this approach. Anyway, we can simulate certain defects, and find the electronic states. But, keep in mind that if some substitutions are made, we have an allowy rather than an impurities.
A mixed terminated interface can be studied. I have have submitted a proposal to continue this study, and I welcome discussions and cooperation with experimentalists.
Comments
In practice it is not easy to control the nature of the perovskite interface. It might be possible, but since perovskite is most commonly grown by solution-based processes, which is very sensitive to the sorrounding atmosphere (which in turn depends on solvent evaporation), crystallzation is difficult to control.
Can a mixed-terminated interface be considered?
Secondly, have you considered intrinsic point deffects on the perovskite? Can those be included?
Thank you.
Bulk intrinsic point defects are generally in concentration of parts per million. We cannot simulate these concentrations realistically. In bulk systems one can study the defects with increasingly larger supercells, and to do extrapolatiosn, but here the interfaces hamper this approach. Anyway, we can simulate certain defects, and find the electronic states. But, keep in mind that if some substitutions are made, we have an allowy rather than an impurities.
A mixed terminated interface can be studied. I have have submitted a proposal to continue this study, and I welcome discussions and cooperation with experimentalists.