Boosting Self-Trapped Emissions in Zero-Dimensional Perovskite Heterostructures
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Accepted manuscript
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2021-05-22
Type
ArticleKAUST Department
Chemical Science ProgramFunctional Nanomaterials Lab (FuNL)
KAUST Catalysis Center (KCC)
KAUST Solar Center (KSC)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Ultrafast Laser Spectroscopy and Four-dimensional Electron Imaging Research Group
Date
2020-05-22Online Publication Date
2020-05-22Print Publication Date
2020-06-23Embargo End Date
2021-05-22Permanent link to this record
http://hdl.handle.net/10754/662948
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Zero-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.Citation
Yin, 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.0c00658Sponsors
This 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.Publisher
American Chemical Society (ACS)Journal
Chemistry of MaterialsAdditional Links
https://pubs.acs.org/doi/10.1021/acs.chemmater.0c00658ae974a485f413a2113503eed53cd6c53
10.1021/acs.chemmater.0c00658