Atomic Structure and Electrical Activity of Grain Boundaries and Ruddlesden-Popper Faults in Cesium Lead Bromide Perovskite

Thind, Arashdeep Singh; Luo, Guangfu; Hachtel, Jordan A.; Morrell, Maria V.; Cho, Sung Beom; Borisevich, Albina Y.; Idrobo, Juan-Carlos; Xing, Yangchuan; Mishra, Rohan

doi:10.1002/adma.201805047

Atomic Structure and Electrical Activity of Grain Boundaries and Ruddlesden-Popper Faults in Cesium Lead Bromide Perovskite

Journal Article · Mon Dec 03 00:00:00 EST 2018 · Advanced Materials

DOI:https://doi.org/10.1002/adma.201805047· OSTI ID:1493984

Thind, Arashdeep Singh ^[1]; Luo, Guangfu ^[1]; ^[2]; Morrell, Maria V. ^[3]; Cho, Sung Beom ^[1]; ^[2]; Idrobo, Juan-Carlos ^[2]; Xing, Yangchuan ^[3]; ^[1]

Washington Univ., St. Louis, MO (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of Missouri, Columbia, MO (United States)

To evaluate the role of planar defects in lead-halide perovskites—cheap, versatile semiconducting materials—it is critical to examine their structure, including defects, at the atomic scale and develop a detailed understanding of their impact on electronic properties. In this study, postsynthesis nanocrystal fusion, aberration-corrected scanning transmission electron microscopy, and first-principles calculations are combined to study the nature of different planar defects formed in CsPbBr3 nanocrystals. Two types of prevalent planar defects from atomic resolution imaging are observed: previously unreported Br-rich [001](210)Σ5 grain boundaries (GBs) and Ruddlesden–Popper (RP) planar faults. The first-principles calculations reveal that neither of these planar faults induce deep defect levels, but their Br-deficient counterparts do. It is found that the Σ5 GB repels electrons and attracts holes, similar to an n–p–n junction, and the RP planar defects repel both electrons and holes, similar to a semiconductor–insulator–semiconductor junction. Finally, the potential applications of these findings and their implications to understand the planar defects in organic–inorganic lead-halide perovskites that have led to solar cells with extremely high photoconversion efficiencies are discussed.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1493984

Alternate ID(s):: OSTI ID: 1484312

Journal Information:: Advanced Materials, Journal Name: Advanced Materials Journal Issue: 4 Vol. 31; ISSN 0935-9648

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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Atomic Structure and Electrical Activity of Grain Boundaries and Ruddlesden-Popper Faults in Cesium Lead Bromide Perovskite

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