Issue 48, 2011

First-principles study of electronic and magnetic properties of transition metal adsorbed h-BNC2 sheets

Abstract

Adsorption of Fe, Co and Ni atoms on a hybrid hexagonal sheet of graphene and boron nitride is studied using density functional methods. Most favorable adsorption sites for these adatoms are identified for different widths of the graphene and boron nitride regions. Electronic structure and magnetic properties of the TM-adsorbed sheets are then studied in detail. The TM atoms change the electronic structure of the sheet significantly, and the resulting system can be a magnetic semiconductor, semi-metal, or a non-magnetic semiconductor depending on the TM chosen. This gives tunability of properties which can be useful in novel electronics applications. Finally, barriers for diffusion of the adatoms on the sheet are calculated, and their tendency to agglomerate on the sheet is estimated.

Graphical abstract: First-principles study of electronic and magnetic properties of transition metal adsorbed h-BNC2 sheets

Article information

Article type
Paper
Submitted
16 Jun 2011
Accepted
29 Sep 2011
First published
09 Nov 2011

Phys. Chem. Chem. Phys., 2011,13, 21593-21599

First-principles study of electronic and magnetic properties of transition metal adsorbed h-BNC2 sheets

P. Srivastava, M. Deshpande and P. Sen, Phys. Chem. Chem. Phys., 2011, 13, 21593 DOI: 10.1039/C1CP21974J

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