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

Abstract

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.