1 Ocak 2022 Dergi makalesi Açık Erişim

Isleyen, N.; Corcor, A.; Cakirefe, S.; Ormanli, N.; Kanat, E. N.; Yavuz, I

Citation Style Language JSON

{
  "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.", 
  "author": [
    {
      "family": "Isleyen", 
      "given": " N."
    }, 
    {
      "family": "Corcor", 
      "given": " A."
    }, 
    {
      "family": "Cakirefe", 
      "given": " S."
    }, 
    {
      "family": "Ormanli", 
      "given": " N."
    }, 
    {
      "family": "Kanat", 
      "given": " E. N."
    }, 
    {
      "family": "Yavuz", 
      "given": " I"
    }
  ], 
  "container_title": "JOURNAL OF MATERIALS CHEMISTRY C", 
  "id": "253269", 
  "issue": "48", 
  "issued": {
    "date-parts": [
      [
        2022, 
        1, 
        1
      ]
    ]
  }, 
  "page": "18385-18392", 
  "title": "Accelerated discovery of defect tolerant organo-halide perovskites", 
  "type": "article-journal", 
  "volume": "10"
}