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Modulation of Surface Bonding Topology: Oxygen Bridges on OH-Terminated InP (001)

  • Xueqiang Zhang*
    Xueqiang Zhang
    Radiation Laboratory, University of Notre Dame, Notre Dame, Indiana 46556, United States
    Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, United States
    *E-mail: [email protected]
  • Tuan Anh Pham*
    Tuan Anh Pham
    Quantum Simulations Group, Lawrence Livermore National Laboratory, Livermore, California 94551, United States
    *E-mail: [email protected]
  • Tadashi Ogitsu
    Tadashi Ogitsu
    Quantum Simulations Group, Lawrence Livermore National Laboratory, Livermore, California 94551, United States
  • Brandon C. Wood
    Brandon C. Wood
    Quantum Simulations Group, Lawrence Livermore National Laboratory, Livermore, California 94551, United States
  • , and 
  • Sylwia Ptasinska*
    Sylwia Ptasinska
    Radiation Laboratory, University of Notre Dame, Notre Dame, Indiana 46556, United States
    Department of Physics, University of Notre Dame, Notre Dame, Indiana 46556, United States
    *E-mail: [email protected]. Tel: +1-574-631-4506.
Cite this: J. Phys. Chem. C 2020, 124, 5, 3196–3203
Publication Date (Web):January 13, 2020
https://doi.org/10.1021/acs.jpcc.9b11548
Copyright © 2020 American Chemical Society

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    Abstract

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    An understanding and control of complex physiochemical processes at the photoelectrode/electrolyte interface in photoelectrochemical cells (PECs) are essential for developing advanced solar-driven water-splitting technology. Here, we integrate ambient pressure X-ray photoelectron spectroscopy (APXPS) and high-level first-principles calculations to elucidate the evolution of the H2O/InP (001) interfacial chemistry under in situ and ambient conditions. In addition to molecular H2O, OH and H are the only two species found on InP (001) at room temperature. Under elevated temperatures, although the formation of In–O–P is thermodynamically more favorable over In–O–In, the latter can be preferentially generated in a kinetically driven and nonequilibrated environment such as ultrahigh vacuum (UHV); however, when InP is exposed to H2O at both elevated pressures and temperatures, its surface chemistry becomes thermodynamically driven and only In–O–P (or POx) oxygen bridges form. Our simulations suggest that In–O–In, rather than In–O–P, constitutes a charge carrier (hole) trap that causes photocorrosion in PEC devices. Therefore, understanding and modulating the chemical nature of oxygen bridges at the H2O/InP (001) interface will shed light on the fabrication of InP-based photoelectrodes with simultaneously enhanced stability and efficiency.

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpcc.9b11548.

    • Descriptions of experimental setup, procedure, data analysis, thickness estimation, first-principles simulations, and core-BE calculations; spectral evolution of In 3d5/2, P 2p, C 1s, and In 4d under various experimental conditions (PDF)

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    Cited By

    This article is cited by 9 publications.

    1. Xueqiang Zhang, Alexey V. Kirilin, Steve Rozeveld, Joo H. Kang, Glenn Pollefeyt, David F. Yancey, Adam Chojecki, Britt Vanchura, Monika Blum. Support Effect and Surface Reconstruction in In2O3/m-ZrO2 Catalyzed CO2 Hydrogenation. ACS Catalysis 2022, 12 (7) , 3868-3880. https://doi.org/10.1021/acscatal.2c00207
    2. Xueqiang Zhang, Andrew J.E. Rowberg, Nitish Govindarajan, Xin He. Hydrogen bond network at the H2O/solid interface. 2024, 92-113. https://doi.org/10.1016/B978-0-323-85669-0.00125-2
    3. Guilherme Almeida, Reinout F. Ubbink, Maarten Stam, Indy du Fossé, Arjan J. Houtepen. InP colloidal quantum dots for visible and near-infrared photonics. Nature Reviews Materials 2023, 8 (11) , 742-758. https://doi.org/10.1038/s41578-023-00596-4
    4. Xueqiang Zhang, Brandon C. Wood, Andrew J.E. Rowberg, Tuan Anh Pham, Tadashi Ogitsu, James Kapaldo, Sylwia Ptasinska. Kinetically versus thermodynamically controlled factors governing elementary pathways of GaP(111) surface oxidation. Journal of Power Sources 2023, 560 , 232663. https://doi.org/10.1016/j.jpowsour.2023.232663
    5. Mario Löw, Margot Guidat, Jongmin Kim, Matthias M. May. The interfacial structure of InP(100) in contact with HCl and H 2 SO 4 studied by reflection anisotropy spectroscopy. RSC Advances 2022, 12 (50) , 32756-32764. https://doi.org/10.1039/D2RA05159A
    6. Matthias M. May, Wolfram Jaegermann. Combining experimental and computational methods to unravel the dynamical structure of photoelectrosynthetic interfaces. Current Opinion in Electrochemistry 2022, 34 , 100968. https://doi.org/10.1016/j.coelec.2022.100968
    7. Mikhail V. Lebedev, Tatiana V. Lvova, Alexander N. Smirnov, Valery Yu. Davydov, Aleksandra V. Koroleva, Evgeny V. Zhizhin, Sergey V. Lebedev. Abnormal electronic structure of chemically modified n-InP(100) surfaces. Journal of Materials Chemistry C 2022, 10 (6) , 2163-2172. https://doi.org/10.1039/D1TC03493F
    8. Tobias A. Kistler, Guosong Zeng, James L. Young, Lien‐Chun Weng, Chase Aldridge, Keenan Wyatt, Myles A. Steiner, Oscar Solorzano, Frances A. Houle, Francesca M. Toma, Adam Z. Weber, Todd G. Deutsch, Nemanja Danilovic. Emergent Degradation Phenomena Demonstrated on Resilient, Flexible, and Scalable Integrated Photoelectrochemical Cells. Advanced Energy Materials 2020, 10 (48) https://doi.org/10.1002/aenm.202002706
    9. Mikhail V. Lebedev, Yuriy M. Serov, Tatiana V. Lvova, Raimu Endo, Takuya Masuda, Irina V. Sedova. InP(1 0 0) surface passivation with aqueous sodium sulfide solution. Applied Surface Science 2020, 533 , 147484. https://doi.org/10.1016/j.apsusc.2020.147484

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