Accelerated discovery of defect tolerant organo-halide perovskites

Işleyen N., Corcor A., Çakirefe S., Ormanli N., Kanat E., YAVUZ İ.

Journal of Materials Chemistry C, cilt.10, sa.48, ss.18385-18392, 2022 (SCI-Expanded) identifier identifier

  • 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.