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Mono-Elemental Properties of 2D Black Phosphorus Ensure Extended Charge Carrier Lifetimes under Oxidation: Time-Domain Ab Initio Analysis
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    Mono-Elemental Properties of 2D Black Phosphorus Ensure Extended Charge Carrier Lifetimes under Oxidation: Time-Domain Ab Initio Analysis
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    • Lili Zhang
      Lili Zhang
      ICQD/Hefei National Laboratory for Physical Sciences at Microscale, and Key Laboratory of Strongly-Coupled Quantum Matter Physics, Chinese Academy of Sciences, and Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026, China
      Department of Chemistry, University of Southern California, Los Angeles, California 90089, United States
      More by Lili Zhang
    • Andrey S. Vasenko
      Andrey S. Vasenko
      National Research University Higher School of Economics, 101000 Moscow, Russia
    • Jin Zhao*
      Jin Zhao
      ICQD/Hefei National Laboratory for Physical Sciences at Microscale, and Key Laboratory of Strongly-Coupled Quantum Matter Physics, Chinese Academy of Sciences, and Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026, China
      Synergetic Innovation Center of Quantum Information & Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026, China
      *E-mail: [email protected]
      More by Jin Zhao
    • Oleg V. Prezhdo*
      Oleg V. Prezhdo
      Department of Chemistry, University of Southern California, Los Angeles, California 90089, United States
      *E-mail: [email protected]
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    The Journal of Physical Chemistry Letters

    Cite this: J. Phys. Chem. Lett. 2019, 10, 5, 1083–1091
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    https://doi.org/10.1021/acs.jpclett.9b00042
    Published February 19, 2019
    Copyright © 2019 American Chemical Society

    Abstract

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    An attractive two-dimensional semiconductor with tunable direct bandgap and high carrier mobility, black phosphorus (BP), is used in batteries, solar cells, photocatalysis, plasmonics, and optoelectronics. BP is sensitive to ambient conditions, with oxygen playing a critical role in structure degradation. Our simulations show that BP oxidation slows down charge recombination. This is unexpected, since typically charges are trapped and lost on defects. First, BP has no ionic character. It interacts with oxygen and water weakly, experiencing little perturbation to electronic structure. Second, phosphorus supports different oxidation states and binds extraneous atoms avoiding deep defect levels. Third, soft BP structure can accommodate foreign species without disrupting periodic geometry. Finally, BP phonon scattering on defects shortens quantum coherence and suppresses recombination. Thus, oxidation can be regarded as production of a self-protective layer that improves BP properties. These BP features should be common to other monoelemental 2D materials, stimulating energy and electronics applications.

    Copyright © 2019 American Chemical Society

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    Supporting Information

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jpclett.9b00042.

    • Densities of states, charge densities, and recombination dynamics obtained with the help of the HSE06 functional, analysis of the electron trapping pathway in the BP-Osub system, and radiative decay times (PDF)

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    The Journal of Physical Chemistry Letters

    Cite this: J. Phys. Chem. Lett. 2019, 10, 5, 1083–1091
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jpclett.9b00042
    Published February 19, 2019
    Copyright © 2019 American Chemical Society

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