Interactions of h-AlN monolayer with platinum, oxygen, and their clusters

• Published in: Chemical physics 2015-07, Vol.455, p.73-80
• Main Authors: Ersan, F., Akcay, A., Gökoğlu, G., Aktürk, E.
• Format: Article
• Language: English
• Subjects: Adsorption; Density functional theory; Hexagonal AlN; PtO
• ISSN: 0301-0104
• DOI: 10.1016/j.chemphys.2015.03.012

[Display omitted] •The adatoms affect the electronic and magnetic properties of hexagonal AlN sheet.•AlN monolayer becomes magnetic semiconductor due to adsorption of PtO and Pt2O.•AlN becomes nonmagnetic semiconductor upon adsorption of PtO2, Pt, and O.•The substitutions affect the electronic and magnetic properties of AlN monolayer.•AlN sheet is transformed into a half-metal due to Al–Pt substitution. In this paper, we investigate the adsorption properties of single Pt and O atoms, and PtO, Pt2O, and PtO2 clusters on hexagonal AlN monolayer as well as several substitutions in AlN structure. We employ density functional theory to study electronic structure and charge transfers by considering nonmagnetic and ferromagnetic states. PtO and Pt2O adsorbed AlN system has ferromagnetic ground state with 2.00 μB magnetic moment, while PtO2, Pt, and O adsorption lead to nonmagnetic structures. Pt adsorbed AlN system has the lowest adsorption energy with −3.175eV indicating the most stable structure energetically. Oxygen atom largely disrupts the AlN layer due to strong N–O repulsion caused by high electronegativities of N and O atoms. The substitution of AlN monolayer with Pt and O atoms also presents interesting features. The various substitutions are able to yield ferromagnetic structures with semiconducting (AlO), metallic (NPt), or half-metallic (AlPt) ground states. These properties can lead to possible applications in spintronics and nanoelectronics.