Density functional study of blue phosphorene–metal interface

• Published in: The European physical journal. B, Condensed matter physics Vol. 94; no. 4
• Main Authors: Maity, Ajanta, Pinčák, Richard
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01-04-2021; Springer; Springer Nature B.V
• Subjects: Adsorption; Aluminum; Atoms; Charge injection; Complex Systems; Condensed Matter Physics; Degassing of metals; Density; Fluid- and Aerodynamics; Gold; Interfacial properties; Mathematical analysis; Metal surfaces; Metals; Monolayers; Nickel; Palladium; Phosphorene; Phosphorus; Physics; Physics and Astronomy; Regular Article - Solid State and Materials; Solid State Physics
• ISSN: 1434-6028; 1434-6036
• DOI: 10.1140/epjb/s10051-021-00088-w

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