Ab initio study of nitrogen and boron doped dimers

Abstract

The first principle calculations have been employed to study the structural, electronic and magnetic properties of gold contacted dimers that are substitutionally doped with boron and nitrogen atoms. Doping of dimers causes size changes, symmetry distortions, induced magnetism and the emergence of states above the Fermi level. Hybridisation of the molecular orbitals of the doped dimers with the states of the monoatomic gold chains leads to level broadening and significant changes in the spin-polarised densities of states. The variations in the obtained total magnetic moments indicate that the considered complexes are highly favourable for further investigations as building blocks of magnetic nano devices. Transmission spectrum of BN doped complexes shows a significant variation with different levels of doping. The I–V characteristics display rectifying behaviour for a controlled amount of doping enabling the dimers to act as molecular rectifiers.