Analysis of the zonal structure and physicochemical properties of the graphene-manganese heterostructure

Abstract

Analysis of the zonal structure and physicochemical properties of the graphene-manganese heterostructure

Popova I.G., Blagin A.V., Blaginа L.V.

Incoming article date: 10.04.2020

In this work, we simulated the graphene-MnO composite structure based on minimizing the electron density functional. The analysis of the processes of rearrangement of the interface surface SLG (monolayer of graphene) - MnО (111). In this case, the interface was subjected to hydrogenation. The distribution of the effective charge on graphene is investigated. A decrease in the work function of the charge carriers during hydrogenation of the interface is established.

Keywords: effective charge, graphene, passivated surface, density functional, interface, work function, energy gap, band structure