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Spontaneous Decomposition of Fluorinated Phosphorene and Its Stable Structure

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Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Phys. Chem. Lett. 2019, 10, 22, 7086-7092
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    Spontaneous Decomposition of Fluorinated Phosphorene and Its Stable Structure
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    • Artem V. Kuklin*
      Artem V. Kuklin
      Division of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, 10691 Stockholm, Sweden
      Division of Theoretical Physics and Wave Phenomena, Siberian Federal University, 79 Svobodniy av., Krasnoyarsk 660041, Russia
      *E-mail: [email protected]
      More by Artem V. Kuklin
      Orcidhttp://orcid.org/0000-0002-9371-6213
    • Glib V. Baryshnikov
      Glib V. Baryshnikov
      Division of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, 10691 Stockholm, Sweden
      Department of Chemistry and Nanomaterials Science, Bohdan Khmelnytsky National University, 18031 Cherkasy, Ukraine
      More by Glib V. Baryshnikov
      Orcidhttp://orcid.org/0000-0002-0716-3385
    • Hans Ågren*
      Hans Ågren
      College of Chemistry and Chemical Engineering, Henan University, Kaifeng, Henan 475004, People’s Republic of China
      Division of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, 10691 Stockholm, Sweden
      *E-mail: [email protected]
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      Orcidhttp://orcid.org/0000-0002-1763-9383
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    The Journal of Physical Chemistry Letters

    Cite this: J. Phys. Chem. Lett. 2019, 10, 22, 7086–7092
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    https://doi.org/10.1021/acs.jpclett.9b02843
    Published October 31, 2019
    Copyright © 2019 American Chemical Society
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    Abstract

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    Single- and few-layer black phosphorus possesses interesting properties suitable for various optoelectronic applications where graphene cannot be applied due to its vanishing band gap. As phosphorene tends to degrade in environments, various approaches including fluorination have been explored to passivate its surface. Several structures of fluorinated phosphorene have thus recently been reported to demonstrate this approach. On the basis of a combination of first-principles electronic structure calculations and ab initio molecular dynamics, we reconsider the structure of fluorinated phosphorene marking previously reported configurations as thermodynamically unstable with a tendency to decompose spontaneously. We reveal the mechanism of fluorination and propose novel thermodynamically and energetically stable structures containing double fluorine units with enhanced antioxidative stability caused by the fluorination-induced negative electrostatic potential on the surface of phosphorene. The partially fluorinated structure demonstrates almost the same band gap compared to bare phosphorene, making it possible to utilize them in nano-optoelectronic 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.9b02843.

    • Computational details, AIMD simulations of fluorinated P16F2, AIMD simulations of oxygen interaction with bare and fluorinated phosphorene, and molecular electrostatic potential maps for the fluorinated and bare phosphorene fragments (PDF)

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    This article is cited by 6 publications.

    1. Yu-Ling Hsieh, Wen-Hsuan Su, Cheng-Chun Huang, Ching-Yuan Su. In Situ Cleaning and Fluorination of Black Phosphorus for Enhanced Performance of Transistors with High Stability. ACS Applied Materials & Interfaces 2020, 12 (33) , 37375-37383. https://doi.org/10.1021/acsami.0c11129
    2. Jouda Jemaa Khabthani, Khouloud Chika, Ghassen Jemaï, Didier Mayou, Guy Trambly de Laissardière. Electronic structure and conductivity in functionalized multilayer black phosphorene. Physical Review B 2024, 110 (4) https://doi.org/10.1103/PhysRevB.110.045150
    3. Ye Zhang, Rongchao Shi, Artem Kuklin, Chunyang Ma, Hualong Chen, Yiqing Shu, Xinglin Liu, Yushuang Fu, Bashaer Omar Al-Amoudi, S. Wageh, Ahmed A. Al-Ghamdi, Hans Ågren, Jialiang Xu, Han Zhang. Application of graphdiyne oxide in photoelectrochemical-type photodetectors and ultrafast fiber lasers. Nano Today 2022, 47 , 101653. https://doi.org/10.1016/j.nantod.2022.101653
    4. Pablo A. Denis. New insights into the covalent functionalization of black and blue phosphorene. Computational and Theoretical Chemistry 2022, 1215 , 113839. https://doi.org/10.1016/j.comptc.2022.113839
    5. Xian Tang, Touwen Fan, Cong Wang, Han Zhang. Halogen Functionalization in the 2D Material Flatland: Strategies, Properties, and Applications. Small 2021, 17 (24) https://doi.org/10.1002/smll.202005640
    6. Artem V. Kuklin, Hans Ågren, Pavel V. Avramov. Structural stability of single-layer PdSe 2 with pentagonal puckered morphology and its nanotubes. Physical Chemistry Chemical Physics 2020, 22 (16) , 8289-8295. https://doi.org/10.1039/D0CP00979B
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    The Journal of Physical Chemistry Letters

    Cite this: J. Phys. Chem. Lett. 2019, 10, 22, 7086–7092
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jpclett.9b02843
    Published October 31, 2019
    Copyright © 2019 American Chemical Society
    Request reuse permissions

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