Density functional study of blue phosphorene–metal interface

Ajanta Maity () and Richard Pinčák ()
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Ajanta Maity: National Institute of Science Education and Research, HBNI
Richard Pinčák: Slovak Academy of Sciences

The European Physical Journal B: Condensed Matter and Complex Systems, 2021, vol. 94, issue 4, 1-11

Abstract: 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

Date: 2021
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DOI: 10.1140/epjb/s10051-021-00088-w

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