Organometallic vanadium-borazine systems: efficient one-dimensional half-metallic spin filters

Abstract

Using density functional theory, we have investigated the electronic and magnetic properties of finite-size as well as infinitely periodic organometallic vanadium-borazine systems (V_n(B₃N₃H₆)_{n + 1} for their possible applications in spintronics devices. From our calculations, we find the V_n(B₃N₃H₆)_{n + 1} systems to be structurally more stable in comparison to their isoelectronic benzene counterparts (V_n(C₆H₆)_{n + 1}). All the V_n(B₃N₃H₆)_{n + 1} systems are found to be ferromagnetically stabilized, with the infinite one-dimensional [V(B₃N₃H₆)]_∞ wire exhibiting robust half-metallic behaviour. The V_n(B₃N₃H₆)_{n + 1}clusters are also found to exhibit efficient spin filter properties when coupled to graphene electrodes.