Point defects at grain boundaries can create structural instabilities and persistent deep traps in metal halide perovskites

Wu, Yifan [Department of Chemistry, University of Southern California, Los Angeles, CA 90089, USA]; Liu, Dongyu [HSE University, 101000 Moscow, Russia] (ORCID:0000000169411885); Chu, Weibin [Key Laboratory of Computational Physical Sciences (Ministry of Education), Institute of Computational Physical Sciences, Fudan University, Shanghai 200433, China] (ORCID:0000000159510337); Wang, Bipeng [Department of Chemistry, University of Southern California, Los Angeles, CA 90089, USA] (ORCID:0000000309245867); Vasenko, Andrey S. [HSE University, 101000 Moscow, Russia, Donostia International Physics Center (DIPC), 20018 San Sebastián-Donostia, Euskadi, Spain] (ORCID:0000000229788650); Prezhdo, Oleg V. [Department of Chemistry, University of Southern California, Los Angeles, CA 90089, USA, Department of Physics and Astronomy, University of Southern California, Los Angeles, CA 90089, USA] (ORCID:0000000251407500)

doi:10.1039/d4nr03424d

DOE OSTI · 2481021

Point defects at grain boundaries can create structural instabilities and persistent deep traps in metal halide perovskites

Wu, Yifan [Department of Chemistry, University of Southern California, Los Angeles, CA 90089, USA]·Liu, Dongyu [HSE University, 101000 Moscow, Russia] (ORCID:0000000169411885)·Chu, Weibin [Key Laboratory of Computational Physical Sciences (Ministry of Education), Institute of Computational Physical Sciences, Fudan University, Shanghai 200433, China] (ORCID:0000000159510337)·Wang, Bipeng [Department of Chemistry, University of Southern California, Los Angeles, CA 90089, USA] (ORCID:0000000309245867)·Vasenko, Andrey S. [HSE University, 101000 Moscow, Russia, Donostia International Physics Center (DIPC), 20018 San Sebastián-Donostia, Euskadi, Spain] (ORCID:0000000229788650)·Prezhdo, Oleg V. [Department of Chemistry, University of Southern California, Los Angeles, CA 90089, USA, Department of Physics and Astronomy, University of Southern California, Los Angeles, CA 90089, USA] (ORCID:0000000251407500)

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Abstract

Perovskite grain boundaries exhibit slow fluctuations and transient charge trap states. Pb interstitials lead to boundary reconstruction and long-lived trap states due to Pb trimers.

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Wu, Yifan [Department of Chemistry, University of Southern California, Los Angeles, CA 90089, USA], Liu, Dongyu [HSE University, 101000 Moscow, Russia] (ORCID:0000000169411885), Chu, Weibin [Key Laboratory of Computational Physical Sciences (Ministry of Education), Institute of Computational Physical Sciences, Fudan University, Shanghai 200433, China] (ORCID:0000000159510337), Wang, Bipeng [Department of Chemistry, University of Southern California, Los Angeles, CA 90089, USA] (ORCID:0000000309245867), Vasenko, Andrey S. [HSE University, 101000 Moscow, Russia, Donostia International Physics Center (DIPC), 20018 San Sebastián-Donostia, Euskadi, Spain] (ORCID:0000000229788650), Prezhdo, Oleg V. [Department of Chemistry, University of Southern California, Los Angeles, CA 90089, USA, Department of Physics and Astronomy, University of Southern California, Los Angeles, CA 90089, USA] (ORCID:0000000251407500). 2025-01-01. Point defects at grain boundaries can create structural instabilities and persistent deep traps in metal halide perovskites. https://doi.org/10.1039/d4nr03424d

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