@article{ghasemi_guo_darabi_wang_wang_huang_lefler_taussig_chauhan_baucom_et al._2023, title={A multiscale ion diffusion framework sheds light on the diffusion-stability-hysteresis nexus in metal halide perovskites}, ISSN={["1476-4660"]}, DOI={10.1038/s41563-023-01488-2}, abstractNote={Stability and current-voltage hysteresis stand as major obstacles to the commercialization of metal halide perovskites. Both phenomena have been associated with ion migration, with anecdotal evidence that stable devices yield low hysteresis. However, the underlying mechanisms of the complex stability-hysteresis link remain elusive. Here we present a multiscale diffusion framework that describes vacancy-mediated halide diffusion in polycrystalline metal halide perovskites, differentiating fast grain boundary diffusivity from volume diffusivity that is two to four orders of magnitude slower. Our results reveal an inverse relationship between the activation energies of grain boundary and volume diffusions, such that stable metal halide perovskites exhibiting smaller volume diffusivities are associated with larger grain boundary diffusivities and reduced hysteresis. The elucidation of multiscale halide diffusion in metal halide perovskites reveals complex inner couplings between ion migration in the volume of grains versus grain boundaries, which in turn can predict the stability and hysteresis of metal halide perovskites, providing a clearer path to addressing the outstanding challenges of the field.}, journal={NATURE MATERIALS}, author={Ghasemi, Masoud and Guo, Boyu and Darabi, Kasra and Wang, Tonghui and Wang, Kai and Huang, Chiung-Wei and Lefler, Benjamin M. and Taussig, Laine and Chauhan, Mihirsinh and Baucom, Garrett and et al.}, year={2023}, month={Feb} }
 @article{wang_li_ardekani_serrano-lujan_wang_ramezani_wilmington_chauhan_epps_darabi_et al._2023, title={Sustainable materials acceleration platform reveals stable and efficient wide-bandgap metal halide perovskite alloys}, volume={6}, ISSN={["2590-2385"]}, DOI={10.1016/j.matt.2023.06.040}, abstractNote={The vast chemical space of emerging semiconductors, like metal halide perovskites, and their varied requirements for semiconductor applications have rendered trial-and-error environmentally unsustainable. In this work, we demonstrate RoboMapper, a materials acceleration platform (MAP), that achieves 10-fold research acceleration by formulating and palletizing semiconductors on a chip, thereby allowing high-throughput (HT) measurements to generate quantitative structure-property relationships (QSPRs) considerably more efficiently and sustainably. We leverage the RoboMapper to construct QSPR maps for the mixed ion FA1−yCsyPb(I1−xBrx)3 halide perovskite in terms of structure, bandgap, and photostability with respect to its composition. We identify wide-bandgap alloys suitable for perovskite-Si hybrid tandem solar cells exhibiting a pure cubic perovskite phase with favorable defect chemistry while achieving superior stability at the target bandgap of ∼1.7 eV. RoboMapper’s palletization strategy reduces environmental impacts of data generation in materials research by more than an order of magnitude, paving the way for sustainable data-driven materials research.}, number={9}, journal={MATTER}, author={Wang, Tonghui and Li, Ruipeng and Ardekani, Hossein and Serrano-Lujan, Lucia and Wang, Jiantao and Ramezani, Mahdi and Wilmington, Ryan and Chauhan, Mihirsinh and Epps, Robert W. and Darabi, Kasra and et al.}, year={2023}, month={Sep}, pages={2963–2986} }