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Density functional study of blue phosphorene–metal interface

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  • Ajanta Maity

    (National Institute of Science Education and Research, HBNI)

  • Richard Pinčák

    (Slovak Academy of Sciences
    Joint Institute for Nuclear Research)

Abstract

Interface properties of monolayer blue phosphorus and low index metal surfaces has been studied using density functional method. Pd(111), Pd(110), Pd(100), Al(111), Au(110) and Ni(100) have been considered as electrodes in our calculations. To understand the chemistry of metal–blue phosphorene bonding, adsorption of individual atoms of these four metals on a blue phosphorus monolayer has also been studied. In addition to structural and electronic properties, barriers for charge injection at these metal blue phosphorus interfaces have been studied by calculating the Schottky and tunneling barrier heights. Al(111) surface appears to be the best Schottky contact for electron injection and Ni surface as tunnel contact among our chosen surfaces. Graphic abstract

Suggested Citation

  • Ajanta Maity & Richard Pinčák, 2021. "Density functional study of blue phosphorene–metal interface," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 94(4), pages 1-11, April.
    • Handle: RePEc:spr:eurphb:v:94:y:2021:i:4:d:10.1140_epjb_s10051-021-00088-w
    DOI: 10.1140/epjb/s10051-021-00088-w
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    References listed on IDEAS

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    1. M. Pudlak & R. Pincak, 2009. "Electronic properties of double-layer carbon nanotubes," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 67(4), pages 565-576, February.
    2. Jiaxin Zheng & Lu Wang & Khabibulakh Katsiev & Yaroslav Losovyj & Elio Vescovo & D. Goodman & Peter Dowben & Jing Lu & Wai-Ning Mei, 2013. "Adsorption configurations of carbon monoxide on gold monolayer supported by graphene or monolayer hexagonal boron nitride: a first-principles study," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 86(10), pages 1-7, October.
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