4 papers
Relating the dynamics of photo de-mixing in mixed bromide-iodide perovskites to ionic and electronic transport
Ya-Ru Wang, Marko Mladenović, Eugene Kotomin +9
The observation of reversible de-mixing phenomena in mixed-halide perovskites under illumination is one of the most challenging as well as intriguing aspects of this class of mater…
Coupled Structural and Electronic Requirements in Alpha-FASnI3 Imposed by the Sn(II) Lone Pair
Mridhula Venkatanarayanan, Vladislav Slama, Madhubanti Mukherjee +3
Alpha-Formamidinium-tin-iodide (alpha-FASnI3) is a leading candidate for lead-free photovoltaic applications, adopting a nearly cubic structure at room temperature, but its stabili…
Making Puzzle Pieces Fit or Reshaping MiMiC for Multiscale Simulations with CP2K and More
Andrej Antalík, Andrea Levy, Sophia K. Johnson +2
MiMiC is a framework for modeling large-scale chemical processes that require treatment at multiple resolutions. It does not aim to implement single-handedly all methods required t…
Nano-size nature of the -FAPbI by means of large-scale ab initio simulations
Virginia Carnevali, Lorenzo Agosta, Vladislav Slama +3
Formamidinium-lead-iodide (FAPbI) has established itself as the state of the art for high solar-energy conversion efficiency in perovskite-based solar cells. At room temperatur…