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

Lucy D. Whalley; Rachel Crespo-Otero; Aron Walsh

doi:10.1021/acsenergylett.7b00995

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

Lucy D. Whalley, Rachel Crespo-Otero, Aron Walsh

Department of Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

42 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	2713-2714
Number of pages	2
Journal	ACS Energy Letters
Volume	2
Issue number	12
DOIs	https://doi.org/10.1021/acsenergylett.7b00995
Publication status	Published - 2017 Dec 8

Bibliographical note

Funding Information:
This work was supported by the EPSRC (Grants EP/M009580/ 1, EP/L01551X/1, and EP/K016288/1) and the Royal Society. Via our membership of the UK’s HEC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202), this work used the ARCHER Supercomputing Service.

Publisher Copyright:
© 2017 American Chemical Society.

All Science Journal Classification (ASJC) codes

Chemistry (miscellaneous)
Renewable Energy, Sustainability and the Environment
Fuel Technology
Energy Engineering and Power Technology
Materials Chemistry

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This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1021/acsenergylett.7b00995

Cite this

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abstract = "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.",

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AU - Walsh, Aron

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AB - 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.

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

Abstract

Bibliographical note

All Science Journal Classification (ASJC) codes

UN SDGs

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