H‑Center and V‑Center Defects in Hybrid Halide Perovskites

H‑Center and V‑Center Defects in Hybrid Halide Perovskites

The self-trapping of holes with the formation of a molecular X2 – anion is a well-established process in metal halide (MX) crystals, but V-center (2X– + h+ → X2 –) and H-center (X– + Xi – + h+ → X2 –) defects have not yet been confirmed in halide perovskite semiconductors. The I2 – split-interstitia...

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Veröffentlicht in:ACS energy letters 2017-12, Vol.2 (12), p.2713-2714
Hauptverfasser: Whalley, Lucy D, Crespo-Otero, Rachel, Walsh, Aron
Format: Artikel
Sprache:eng
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Zusammenfassung:The self-trapping of holes with the formation of a molecular X2 – anion is a well-established process in metal halide (MX) crystals, but V-center (2X– + h+ → X2 –) and H-center (X– + Xi – + h+ → X2 –) defects have not yet been confirmed in halide perovskite semiconductors. The I2 – split-interstitial defect is predicted to be a spin radical in CH3NH3PbI3 with an optically excited state in the semiconductor band gap.
ISSN:2380-8195
2380-8195
DOI:10.1021/acsenergylett.7b00995