Modulation the Band Structure and Physical Properties of the Graphene Materials with Electric Field and Semiconductor Substrate

Abstract

The results of ab initio study of the opportunities for tuning the band structure, magnetic and transport properties of graphene materials on semiconductor substrates by transverse electric field (E ext) are present. This study was performed within the framework of the density functional theory (DFT) using Grimme’s (DFT-D2) scheme. We determined the effect of low E ext applied to the graphene semiconductor heterostructure on the preserved local magnetic moment (0.3 μ B) of edge carbon atoms. The transport properties of the 8-ZGNR/h-BN(0001) semiconductor heterostructure can be controlled using E ext. In particular, at a critical value of the positive potential, the electron mobility can increase to 7 · 105 cm2/(V s) or remain zero in the spin-up and spin-down electron subsystems, respectively. We established that magnetic moments, band gaps and carrier mobility can be altered using E ext. These abilities enable the use of 8-ZGNR/h-BN(0001) semiconductor heterostructure in spintronics.