Electronic Structure of the Graphene–Diamond Composition: Semi-Analytical Estimations by the Stationary Ĝ-Operator Method and Numerical DFT Simulations

Abstract

Various geometries of diamond-graphene compositions are simulated in terms of their band structure. The geometries are studied using Quantum Espresso and HyperChem quantum chemical packages and by the semi-quantitative analysis based on a simple stationary Green′s operator technique in the site representation. Approximate analytical relations characterizing band structures of several considered geometries are obtained. The possibility of generalizing these relations to more complex geometries is estimated, and the correspondence between these estimations and calculations is verified using computational packages. Conditions ensuring the origination and stable growth of the required composition as graphene grows from the gas phase on a diamond surface are partially considered.