Electronic Structure of the Graphene–Diamond Composition: Semi-Analytical Estimations by the Stationary Ĝ-Operator Method and Numerical DFT Simulations
Abstract
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.
Fields of Study & Subjects
Graphene research and applications
Diamond and Carbon-based Materials Research
Advanced Physical and Chemical Molecular Interactions
Publication details
- Journal / source
- Journal of Structural Chemistry
- Publisher
- Pleiades Publishing Ltd
- Volume
- 67
- Issue
- 5
- Pages
- 1157–1173
- Publication date
- 1 May 2026
- Language
- EN