Tuning the Electronic Properties of Graphene through MgO Impurities: DFT Investigations

Abstract

Nanoelectronics devices, which are crucial for numerous applications, are created by modifying the electronic properties of manufactured graphene. Graphene nanoflake (GNF) with tunable electronic characteristics is studied through chemical doping. We used the density function theory (DFT) method to examine the GNF with and without different dopants of MgO dimers because we thought that we might create electronic features in a GNF by changing its geometrical arrangement of MgO dimers. The three forms of MgO dimers are made from ortho, meta, and para position dimers of Mg and O atoms. The bandgap values of the GNF structure have been found to be significantly impacted by the presence of MgO dimers. Our results indicate that the presence of MgO dimers as well as their geometric arrangement in the GNF, will greatly affect its electronic properties.