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Density functional study of blue phosphorene–metal interface

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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.

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Acknowledgements

All the computations were performed at the HPC facility at HRI (http://www.hri.res.in/cluster/). A.M. acknowledge Prof. Prasenjit Sen for allowing computations in VASP code. The work was partially funded by Slovak Grant Agency for Science VEGA under the grant number VEGA 2/0009/19.

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Authors and Affiliations

  1. School of Physical Sciences, National Institute of Science Education and Research, HBNI, Jatni, 752050, India

    Ajanta Maity

  2. Institute of Experimental Physics, Slovak Academy of Sciences, Watsonova 47, 043 53, Košice, Slovak Republic

    Richard Pinčák

  3. Bogoliubov Laboratory of Theoretical Physics, Joint Institute for Nuclear Research, 141980, Dubna, Moscow Region, Russia

    Richard Pinčák

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  1. Ajanta Maity
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Correspondence to Ajanta Maity.

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Maity, A., Pinčák, R. Density functional study of blue phosphorene–metal interface. Eur. Phys. J. B 94, 77 (2021). https://doi.org/10.1140/epjb/s10051-021-00088-w

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