Fe(100)-(borazine)n=1-4-Fe(100): a multifunctional spin diode with spin valve action.

Herein, we report that borazine (B3N3H6), alternatively known as inorganic benzene, has the tantalizing potential to act as a multifunctional molecular spin diode with a significantly large spin valve action. The present computational foray into the multifunctionality of (B3N3H6)n=1-4 as a simultaneous spin diode and spin valve has been rationalized by the current rectification ratio with a maximum value of 34 for the tetramer and large tunneling magneto-resistance in the range of 50-100%, respectively. Remarkably, both the properties are evolved due to a single parameter, namely, the electrodes [Fe(100)] surface spin orientation induced charge density localization/delocalization in the singly occupied highest molecular orbital in the Fe(100)-(borazine)n=1-4-Fe(100) system.