Electronic transport properties of the first all-boron fullerene B40 and its metallofullerene Sr@B40

Abstract

The newly-discovered B₄₀ is the first experimentally observed all-boron fullerene and has potential applications in molecular devices. Herein, we report the electronic transport properties of B₄₀ and its metallofullerene, Sr@B₄₀, using the first-principles technique. We obtain the conductance of B₄₀ fullerene, which is about 130 μS and can be increased by embedding a strontium metal atom in the cage due to the decreased energy gap. Both the current–voltage (I–V) curves of B₄₀ and Sr@B₄₀ present perfect linear characteristics. Intuitively, it is assumed that the electron currents pass through the B₄₀ fullerene mainly along the surface B–B bonds, while two types of new B–Sr–B bond currents and B→Sr→B hopping currents are presented for Sr@B₄₀ due to Sr acting as a bridge. This study provides valuable information for the potential applications of future borospherene-based molecular devices.