Accelerated discovery of defect tolerant organo-halide perovskites
Işleyen N, Corcor A, Çakirefe S, Ormanli N, Kanat EN, Yavuz I (2022)
Publication Type: Journal article
Publication year: 2022
Journal
Book Volume: 10
Pages Range: 18385-18392
Journal Issue: 48
DOI: 10.1039/d2tc03236h
Abstract
One of the most effective ways to increase power conversion efficiency and maintain stability in hybrid organic-inorganic perovskite (HOIP) semiconductor materials is to avoid defect formation. A rapid screening of defects and trap-states of many HOIP candidate materials is required. For this, we have implemented an “accelerated” material discovery strategy to predict the electronic structures and defects of HOIP-candidate materials by using artificial intelligence and density functional theory. We rationalize material classification and structure-property relationships. With this strategy, we were able to propose previously undiscovered HOIP materials that are defect-tolerant and active candidates for perovskite solar cells. We found that HOIPs are more sensitive to halide interstitial defects rather than halide vacancy defects. Semiconductor HOIPs typically form relatively unstable/shallow halide vacancy defects and stable/deep halide interstitial defects.
Involved external institutions
Turkey (TR)How to cite
APA:
Işleyen, N., Corcor, A., Çakirefe, S., Ormanli, N., Kanat, E.N., & Yavuz, I. (2022). Accelerated discovery of defect tolerant organo-halide perovskites. Journal of Materials Chemistry C, 10(48), 18385-18392. https://doi.org/10.1039/d2tc03236h
MLA:
Işleyen, N., et al. "Accelerated discovery of defect tolerant organo-halide perovskites." Journal of Materials Chemistry C 10.48 (2022): 18385-18392.
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