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ACS Publications. Most Trusted. Most Cited. Most Read
Suppression of Electron–Hole Recombination by Intrinsic Defects in 2D Monoelemental Material

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    Suppression of Electron–Hole Recombination by Intrinsic Defects in 2D Monoelemental Material
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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
    • Weibin Chu
      Weibin Chu
      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 Weibin Chu
    • Qijing Zheng
      Qijing Zheng
      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
      More by Qijing Zheng
      Orcidhttp://orcid.org/0000-0003-0022-3442
    • Alexander V. Benderskii
      Alexander V. Benderskii
      Department of Chemistry, University of Southern California, Los Angeles, California 90089, United States
      More by Alexander V. Benderskii
      Orcidhttp://orcid.org/0000-0001-7031-2630
    • Oleg V. Prezhdo*
      Oleg V. Prezhdo
      Department of Chemistry, University of Southern California, Los Angeles, California 90089, United States
      *E-mail: [email protected] (O.V.P.).
      More by Oleg V. Prezhdo
      Orcidhttp://orcid.org/0000-0002-5140-7500
    • 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] (J.Z.).
      More by Jin Zhao
      Orcidhttp://orcid.org/0000-0003-1346-5280
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    The Journal of Physical Chemistry Letters

    Cite this: J. Phys. Chem. Lett. 2019, 10, 20, 6151–6158
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    https://doi.org/10.1021/acs.jpclett.9b02620
    Published September 25, 2019
    Copyright © 2019 American Chemical Society
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    Abstract

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    The Shockley–Read–Hall (SRH) model, in which the deep trap defect states in the band gap are proposed as nonradiative electron–hole (e–h) recombination centers, has been widely used to describe the nonradiative e–h recombination through the defects in semiconductor. By using the ab initio nonadiabatic molecular dynamics method, we find that the SRH model fails to describe the e–h recombination behavior for defects in 2D monoelemental material such as monolayer black phosphorus (BP). Through the investigation of three intrinsic defects with shallow and deep defect states in monolayer BP, it is found that, surprisingly, none of these defects significantly accelerates the e–h recombination. Further analysis shows that because monolayer BP is a monoelemental material, the distinct impurity phonon, which often induces fast e–h recombination, is not formed. Moreover, because of the flexibility of 2D material, the defects scatter the phonons present in pristine BP, generating multiple modes with lower frequencies compared with the pristine BP, which further suppresses the e–h recombination. We propose that the conclusion can be extended to other monoelemental 2D materials, which is important guidance for the future design of functional semiconductors.

    Copyright © 2019 American Chemical Society

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jpclett.9b02620.

    • Computational details, test of the classical path approximation, band structure and densities of states for the systems under investigation, charge density distribution of the key orbitals, and selected results with larger simulation cells (PDF)

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    This article is cited by 67 publications.

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    Cite this: J. Phys. Chem. Lett. 2019, 10, 20, 6151–6158
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jpclett.9b02620
    Published September 25, 2019
    Copyright © 2019 American Chemical Society
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