https://doi.org/10.1140/epjb/s10051-021-00088-w
Regular Article - Solid State and Materials
Density functional study of blue phosphorene–metal interface
1
School of Physical Sciences, National Institute of Science Education and Research, HBNI, 752050, Jatni, India
2
Institute of Experimental Physics, Slovak Academy of Sciences, Watsonova 47, 043 53, Košice, Slovak Republic
3
Bogoliubov Laboratory of Theoretical Physics, Joint Institute for Nuclear Research, 141980, Dubna, Moscow Region, Russia
Received:
9
October
2020
Accepted:
15
March
2021
Published online:
1
April
2021
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.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2021
