Boosting Self-Trapped Emissions in Zero-Dimensional Perovskite Heterostructures
KAUST DepartmentPhysical Science and Engineering (PSE) Division
Material Science and Engineering Program
KAUST Catalysis Center (KCC)
Chemical Science Program
KAUST Solar Center (KSC)
Embargo End Date2021-05-22
Permanent link to this recordhttp://hdl.handle.net/10754/662948
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AbstractZero-dimensional (0D) inorganic perovskites have attracted great interest for white-light-emitting applications due to their broadband emissions originating from self-trapped excitons. In this work, we explore and decipher exciton self-trapping in a series of 0D inorganic perovskites, A4PbX6 and A4SnX6 (A = K, Rb, and Cs; X = Cl, Br, and I) at the density functional theory level within the theoretical framework of the one-dimensional configuration coordinate diagram. We demonstrate that the formation of self-trapped states in A4PbX6 and A4SnX6 can be attributed to local structural distor-tions of individual [PbX6]4- and [SnX6]4- octahedra. Importantly, with the goal of both potentially improving the stability of the Sn derivatives and enhancing the emission efficiency, we further propose and design two types of 0D perovskite heter-ostructures, bulk A4PbX6/A4SnX6 mixtures and A4PbX6/A4SnX6 heterojunctions. We find that these 0D heterostructures exhibit type-I energy level alignment, in which energy transfer from A4PbX6 to A4SnX6 is strongly promoted. Interestingly, these heterostructures show an increase in the transition dipole moments between the ground and self-trapped states compared to the pristine 0D perovskites. Our findings provide a new material design strategy for boosting self-trapped emissions with improved air stability for white-light-emitting applications.
CitationYin, J., Bredas, J.-L., Bakr, O. M., & Mohammed, O. F. (2020). Boosting Self-Trapped Emissions in Zero-Dimensional Perovskite Heterostructures. Chemistry of Materials. doi:10.1021/acs.chemmater.0c00658
SponsorsThis work was supported by the King Abdullah University of Science and Technology (KAUST) and the College of Science of the University of Arizona. We acknowledge the Supercomputing Laboratory at KAUST for their computational and storage resources, as well as their efficient technical assistance.
PublisherAmerican Chemical Society (ACS)
JournalChemistry of Materials