Accelerated discovery of defect tolerant organo-halide perovskites
Journal of Materials Chemistry C, cilt.10, sa.48, ss.18385-18392, 2022 (SCI-Expanded)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 10 Sayı: 48
- Basım Tarihi: 2022
- Doi Numarası: 10.1039/d2tc03236h
- Dergi Adı: Journal of Materials Chemistry C
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Aerospace Database, Chemical Abstracts Core, Chimica, Communication Abstracts, Compendex, INSPEC, MEDLINE, Metadex, Civil Engineering Abstracts
- Sayfa Sayıları: ss.18385-18392
- Marmara Üniversitesi Adresli: Evet
Özet
© 2022 The Royal Society of Chemistry.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.