Atomically Resolved Electrically Active Intragrain Interfaces in Perovskite Semiconductors

Cai, Songhua; Dai, Jun; Shao, Zhipeng; Rothmann, Mathias Uller; Jia, Yinglu; Gao, Caiyun; Hao, Mingwei; Pang, Shuping; Wang, Peng; Lau, Shu Ping; Zhu, Kai; Berry, Joseph J.; Herz, Laura M.; Zeng, Xiao Cheng; Zhou, Yuanyuan

doi:10.1021/jacs.1c12235

Title: Atomically Resolved Electrically Active Intragrain Interfaces in Perovskite Semiconductors

Journal Article · 20 January 2022 · Journal of the American Chemical Society

DOI: https://doi.org/10.1021/jacs.1c12235 · OSTI ID:1843370

Cai, Songhua ^[1];

^[2]; Shao, Zhipeng ^[3]; Rothmann, Mathias Uller ^[4]; Jia, Yinglu ^[2]; Gao, Caiyun ^[3]; Hao, Mingwei ^[5];

^[3]; Wang, Peng ^[6]; Lau, Shu Ping ^[7];

^[8]; Berry, Joseph J. ^[9];

^[4];

^[2];

^[5]

Hong Kong Polytechinc Univ. (China)
Univ. of Nebraska, Lincoln, NE (United States)
Chinese Academy of Sciences (CAS), Shangdong (China)
Univ. of Oxford (United Kingdom)
Hong Kong Baptist Univ. (China)
Nanjing Univ. (China); Univ. of Warwick, Coventry (United Kingdom)
The Hong Kong Polytechnic Univ. (China)
National Renewable Energy Lab. (NREL), Golden, CO (United States)
National Renewable Energy Lab. (NREL), Golden, CO (United States); Univ. of Colorado, Boulder, CO (United States)

Deciphering the atomic and electronic structures of interfaces is key to developing state-of-the-art perovskite semiconductors. However, conventional characterization techniques have limited previous studies mainly to grain-boundary interfaces, whereas the intragrain-interface microstructures and their electronic properties have been much less revealed. Herein using scanning transmission electron microscopy, we resolved the atomic-scale structural information on three prototypical intragrain interfaces, unraveling intriguing features clearly different from those from previous observations based on standalone films or nanomaterial samples. These intragrain interfaces include composition boundaries formed by heterogeneous ion distribution, stacking faults resulted from wrongly stacked crystal planes, and symmetrical twinning boundaries. The atomic-scale imaging of these intragrain interfaces enables us to build unequivocal models for the ab initio calculation of electronic properties. Our results suggest that these structure interfaces are generally electronically benign, whereas their dynamic interaction with point defects can still evoke detrimental effects. This work paves the way toward a more complete fundamental understanding of the microscopic structure-property-performance relationship in metal halide perovskites.

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Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Solar Energy Technologies Office (EE-4S)

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1843370

Report Number(s):: NREL/JA--5F00-81852; MainId:82625; UUID:10121e78-b396-4ac2-80f8-c37b7bedd08d; MainAdminID:63769

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 4 Vol. 144; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
intragrain interfaces
perovskite semiconductors
perovskites
scanning transmission electron microscopy

Title: Atomically Resolved Electrically Active Intragrain Interfaces in Perovskite Semiconductors

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