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Title: Revealing hole trapping in zinc oxide nanoparticles by time-resolved X-ray spectroscopy

Abstract

Nanostructures of transition metal oxides (TMO), such as ZnO, have attracted considerable interest for solar-energy conversion and photocatalysis. For the latter, trapping of charge carriers has an essential role. The probing of electron trapping in the conduction band of room temperature photoexcited TMOs has recently become possible owing to the emergence of time-resolved element-sensitive methods, such as X-ray spectroscopy. However, because the valence band of TMOs is dominated by the oxygen 2p orbitals,holes have so far escaped observation. Herein we use a novel dispersive X-ray emission spectrometer combined with X-ray absorption spectroscopy to directly probe the charge carrier relaxation and trapping pro-cesses in ZnO nanoparticles after above band-gap photoexcitation. Here, our results, supported by simulations, demonstrate that within our temporal resolution of 80 ps, photo-excited holes are trapped at singly charged oxygen vacancies, turning them into doubly charged vacancies, which causes an outward displacement by approximately 15% of the four surrounding Zn atoms away from the central vacancy. These traps recombine radiatively with the delocalised electrons of the conduction band yielding the commonly observed green luminescence. This identification of the hole traps and their evolution provides new insight for future developments of TMO-based nanodevices.

Authors:
 [1];  [2];  [3];  [4]; ORCiD logo [5];  [6];  [6];  [6];  [3];  [7]; ORCiD logo [3]; ORCiD logo [7]
  1. Newcastle Univ., Newcastle upon Tyne (United Kingdom). Chemistry-School of Natural and Environmental Sciences
  2. Paul Scherrer Inst. (PSI), Villigen (Switzerland). SwissFEL; Polish Academy of Sciences (PAS), Krakow (Poland). Inst. of Nuclear Physics
  3. Ecole Polytechnique Federale Lausanne (Switzlerland)
  4. European X-ray Free-Electron Laser (XFEL), Schenefeld (Germany); Hamburg Centre for Ultrafast Imaging, Hamburg (Germany)
  5. European X-ray Free-Electron Laser (XFEL), Schenefeld (Germany); Adam Mickiewicz Univ., Poznan (Poland). Faculty of Physics
  6. Argonne National Lab. (ANL), Argonne, IL (United States)
  7. Paul Scherrer Inst. (PSI), Villigen (Switzerland). SwissFEL
Publication Date:
Research Org.:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; Swiss National Science Foundation (SNSF); National Science Centre, Poland (NCN); German Research Foundation (DFG); European Research Council (ERC)
OSTI Identifier:
1429363
Grant/Contract Number:  
AC02-06CH11357; 2015/18/E/ST3/00444; 2016/ 22/E/ST4/00543
Resource Type:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 9; Journal Issue: 1; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; Nanoparticles; Optical materials; X-rays

Citation Formats

Penfold, Thomas J., Szlachetko, Jakub, Santomauro, Fabio G., Britz, Alexander, Gawelda, Wojciech, Doumy, Gilles, March, Anne Marie, Southworth, Stephen H., Rittmann, Jochen, Abela, Rafael, Chergui, Majed, and Milne, Christopher J. Revealing hole trapping in zinc oxide nanoparticles by time-resolved X-ray spectroscopy. United States: N. p., 2018. Web. doi:10.1038/s41467-018-02870-4.
Penfold, Thomas J., Szlachetko, Jakub, Santomauro, Fabio G., Britz, Alexander, Gawelda, Wojciech, Doumy, Gilles, March, Anne Marie, Southworth, Stephen H., Rittmann, Jochen, Abela, Rafael, Chergui, Majed, & Milne, Christopher J. Revealing hole trapping in zinc oxide nanoparticles by time-resolved X-ray spectroscopy. United States. https://doi.org/10.1038/s41467-018-02870-4
Penfold, Thomas J., Szlachetko, Jakub, Santomauro, Fabio G., Britz, Alexander, Gawelda, Wojciech, Doumy, Gilles, March, Anne Marie, Southworth, Stephen H., Rittmann, Jochen, Abela, Rafael, Chergui, Majed, and Milne, Christopher J. Fri . "Revealing hole trapping in zinc oxide nanoparticles by time-resolved X-ray spectroscopy". United States. https://doi.org/10.1038/s41467-018-02870-4. https://www.osti.gov/servlets/purl/1429363.
@article{osti_1429363,
title = {Revealing hole trapping in zinc oxide nanoparticles by time-resolved X-ray spectroscopy},
author = {Penfold, Thomas J. and Szlachetko, Jakub and Santomauro, Fabio G. and Britz, Alexander and Gawelda, Wojciech and Doumy, Gilles and March, Anne Marie and Southworth, Stephen H. and Rittmann, Jochen and Abela, Rafael and Chergui, Majed and Milne, Christopher J.},
abstractNote = {Nanostructures of transition metal oxides (TMO), such as ZnO, have attracted considerable interest for solar-energy conversion and photocatalysis. For the latter, trapping of charge carriers has an essential role. The probing of electron trapping in the conduction band of room temperature photoexcited TMOs has recently become possible owing to the emergence of time-resolved element-sensitive methods, such as X-ray spectroscopy. However, because the valence band of TMOs is dominated by the oxygen 2p orbitals,holes have so far escaped observation. Herein we use a novel dispersive X-ray emission spectrometer combined with X-ray absorption spectroscopy to directly probe the charge carrier relaxation and trapping pro-cesses in ZnO nanoparticles after above band-gap photoexcitation. Here, our results, supported by simulations, demonstrate that within our temporal resolution of 80 ps, photo-excited holes are trapped at singly charged oxygen vacancies, turning them into doubly charged vacancies, which causes an outward displacement by approximately 15% of the four surrounding Zn atoms away from the central vacancy. These traps recombine radiatively with the delocalised electrons of the conduction band yielding the commonly observed green luminescence. This identification of the hole traps and their evolution provides new insight for future developments of TMO-based nanodevices.},
doi = {10.1038/s41467-018-02870-4},
journal = {Nature Communications},
number = 1,
volume = 9,
place = {United States},
year = {Fri Feb 02 00:00:00 EST 2018},
month = {Fri Feb 02 00:00:00 EST 2018}
}

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Detailed Characterization of a Nanosecond-Lived Excited State: X-ray and Theoretical Investigation of the Quintet State in Photoexcited [Fe(terpy) 2 ] 2+
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Origin of Visible Photoluminescence of ZnO Quantum Dots: Defect-Dependent and Size-Dependent
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Characterizing the Structure and Defect Concentration of ZnO Nanoparticles in a Colloidal Solution
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  • The Journal of Physical Chemistry C, Vol. 118, Issue 33
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The Kinetics of the Radiative and Nonradiative Processes in Nanocrystalline ZnO Particles upon Photoexcitation
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Influence of Adsorbed Oxygen on the Emission Properties of Nanocrystalline ZnO Particles
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Observation of Transient Iron(II) Formation in Dye-Sensitized Iron Oxide Nanoparticles by Time-Resolved X-ray Spectroscopy
journal, April 2010

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Photoinduced Interfacial Electron Injection Dynamics in Dye-Sensitized Solar Cells under Photovoltaic Operating Conditions
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  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 24
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Real Time Determination of the Electronic Structure of Unstable Reaction Intermediates during Au 2 O 3 Reduction
journal, December 2013

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Ab Initio Thermodynamics of Oxygen Vacancies and Zinc Interstitials in ZnO
journal, November 2014

  • Bjørheim, Tor S.; Kotomin, Eugene
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 24
  • DOI: 10.1021/jz5018812

Photocatalytic Degradation of Methyl Orange over Single Crystalline ZnO: Orientation Dependence of Photoactivity and Photostability of ZnO
journal, March 2009

  • Kislov, Nikolai; Lahiri, Jayeeta; Verma, Himanshu
  • Langmuir, Vol. 25, Issue 5
  • DOI: 10.1021/la803845f

Femtosecond X-ray absorption study of electron localization in photoexcited anatase TiO2
journal, October 2015

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  • Scientific Reports, Vol. 5, Issue 1
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journal, January 1996

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A comprehensive review of ZnO materials and devices
journal, August 2005

  • Özgür, Ü.; Alivov, Ya. I.; Liu, C.
  • Journal of Applied Physics, Vol. 98, Issue 4
  • DOI: 10.1063/1.1992666

Oxygen vacancies in ZnO
journal, September 2005

  • Janotti, Anderson; Van de Walle, Chris G.
  • Applied Physics Letters, Vol. 87, Issue 12
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Structural analysis of ultrafast extended x-ray absorption fine structure with subpicometer spatial resolution: Application to spin crossover complexes
journal, March 2009

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Modeling ZnO phases using a periodic approach: From bulk to surface and beyond
journal, July 2009

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Electron energy loss spectroscopy of ZnO nanocrystals with different oxygen vacancy concentrations
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Development of high-repetition-rate laser pump/x-ray probe methodologies for synchrotron facilities
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Femtosecond XANES Study of the Light-Induced Spin Crossover Dynamics in an Iron(II) Complex
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Structure‐Activity Relationship of Defective Metal‐Based Photocatalysts for Water Splitting: Experimental and Theoretical Perspectives
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Hidden gapless states during thermal transformations of preorganized zinc alkoxides to zinc oxide nanocrystals
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  • Szlachetko, Jakub; Kubas, Adam; Cieślak, Anna Maria
  • Materials Horizons, Vol. 5, Issue 5
  • DOI: 10.1039/c8mh00106e

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Revealing the competing contributions of charge carriers, excitons, and defects to the non-equilibrium optical properties of ZnO
journal, May 2019

  • Foglia, Laura; Vempati, Sesha; Tanda Bonkano, Boubacar
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journal, February 2020

  • Lord, Alex M.; Consonni, Vincent; Cossuet, Thomas
  • ACS Applied Materials & Interfaces, Vol. 12, Issue 11
  • DOI: 10.1021/acsami.9b23260