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Identifying defect-tolerant semiconductors with high minority-carrier lifetimes: beyond hybrid lead halide perovskites

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Abstract

The emergence of methyl-ammonium lead halide (MAPbX3) perovskites motivates the identification of unique properties giving rise to exceptional bulk transport properties, and identifying future materials with similar properties. Here, we propose that this “defect tolerance” emerges from fundamental electronic-structure properties, including the orbital character of the conduction and valence band extrema, the chargecarrier effective masses, and the static dielectric constant. We use MaterialsProject.org searches and detailed electronic-structure calculations to demonstrate these properties in other materials than MAPbX3. This framework of materials discovery may be applied more broadly, to accelerate discovery of new semiconductors based on emerging understanding of recent successes.

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Acknowledgments

This work was supported as part of the Center for Next Generation Materials by Design (CMGMD), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences. R.E.B. acknowledges an NSF GRFP fellowship. The authors thank R. Jaramillo, R. Chakraborty, V. Steinmann, and R. Kurchin (MIT) as well as S. Lany and A. Zakutayev (NREL) for helpful conversations.

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Authors and Affiliations

  1. Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts, 02139, USA

    Riley E. Brandt & Tonio Buonassisi

  2. National Renewable Energy Laboratory, 15013 Denver West Parkway, Golden, Colorado, 80401, USA

    Vladan Stevanović & David S. Ginley

  3. Colorado School of Mines, 1500 Illinois Street, Golden, Colorado, 80401, USA

    Vladan Stevanović

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  1. Riley E. Brandt
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  2. Vladan Stevanović
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  4. Tonio Buonassisi
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Correspondence to Riley E. Brandt or Tonio Buonassisi.

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Brandt, R.E., Stevanović, V., Ginley, D.S. et al. Identifying defect-tolerant semiconductors with high minority-carrier lifetimes: beyond hybrid lead halide perovskites. MRS Communications 5, 265–275 (2015). https://doi.org/10.1557/mrc.2015.26

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