1 Ocak 2022 Dergi makalesi Açık Erişim

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

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    <subfield code="a">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.</subfield>
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    <subfield code="a">Isleyen, N.</subfield>
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    <subfield code="a">Accelerated discovery of defect tolerant organo-halide perovskites</subfield>
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    <subfield code="a">Corcor, A.</subfield>
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    <subfield code="a">Kanat, E. N.</subfield>
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