Lattice strain suppresses point defect formation in halide perovskites

Deger C., Tan S., Houk K. N., Yang Y., YAVUZ İ.

NANO RESEARCH, cilt.15, sa.6, ss.5746-5751, 2022 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 15 Sayı: 6
  • Basım Tarihi: 2022
  • Doi Numarası: 10.1007/s12274-022-4141-9
  • Dergi Adı: NANO RESEARCH
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Agricultural & Environmental Science Database, Biotechnology Research Abstracts, Compendex, INSPEC, Metadex
  • Sayfa Sayıları: ss.5746-5751
  • Anahtar Kelimeler: perovskite solar cells, halide perovskites, defect formation, lattice strain, TOTAL-ENERGY CALCULATIONS, TOLERANCE FACTOR, SOLAR-CELLS, SEMICONDUCTORS, FORMAMIDINIUM, PERFORMANCE, EFFICIENCY, STABILITY, DYNAMICS, CATIONS
  • Marmara Üniversitesi Adresli: Evet

Özet

We computationally investigate the impact of crystal strain on the formation of native point defects likely to be formed in halide perovskites; A-site cation antisite (I-A), Pb antisite (I-Pb), A-site cation vacany (V-A), I vacancy (V-I), Pb vacancy (V-Pb), and I interstitial (1). We systematically identify compressive and tensile strain to CsPbI3, FAPbI(3), and MAPbI(3) perovskite structures. We observe that while each type of defect has a unique behaviour, overall, the defect formation in FAPbI(3) is much more sensitive to the strain. The compressive strain can enhance the formation energy of neutral I-pb and I-I up to 15% for FAPbI(3), depending on the growth conditions. We show that the strain not only controls the formation of defects but also their transition levels in the band gap: A deep level can be transformed into a shallow level by the strain. We anticipate that tailoring the lattice strain can be used as a defect passivation mechanism for future studies.