Understanding the intercalation and rectification effects in gold supported graphene/PtSe2 heterostructure

In this work, we have performed an ab initio study of the structural, electronic, and electronic transport properties of the graphene/PtSe2 (G/PtSe2) heterobilayer in contact with the metallic Au(111) surface: (i) G/PtSe2/Au and (ii) Au/G/PtSe2/Au. In (i), our total energy results corroborate the recent experimental findings regarding PtSe2 intercalation between graphene and the Au(111) surface. The G/PtSe2/Au system is characterized by the formation of metallic interface states and the metallization of the PtSe2 ML, whereas in PtSe2/G/Au, the PtSe2 ML preserves its semiconducting character. Based on the computation of the current by a self-consistent transport at a finite bias and integrated according to the Landauer–Büttiker scheme, in (ii), we show that Au/G/PtSe2/Au presents a current rectification property. We believe that our findings bring important contributions to the (atomic scale) understanding of the interface properties in 2D/metal systems.