Alloying multiple halide perovskites on the same sublattice in search of stability and target band gaps
Fernando P. Sabino, Jia-Xin Xiong, Xiuwen Zhang, Gustavo M. Dalpian, Alex Zunger
Abstract
that of long-range ordered double perovskites of the same compositions, seeking examples of ordered phases emerging from disordered alloys. Our findings provide fundamental insights into the electronic and structural behavior of HP alloys, offering valuable design principles for the development of stable and efficient materials for next-generation photovoltaic and optoelectronic devices.
Topics & Concepts
HalideMaterials scienceBand gapPerovskite (structure)OptoelectronicsStability (learning theory)Component (thermodynamics)Inorganic chemistryCrystallographyChemistryPhysicsComputer scienceThermodynamicsMachine learningPerovskite Materials and Applications