Rich Essential Properties of Si-Doped Graphene

TL;DR

This paper develops a first-principles theoretical framework to explore how silicon atom modifications alter the fundamental physical and chemical properties of monolayer graphene, revealing diverse electronic and magnetic behaviors.

Contribution

It introduces a comprehensive model for analyzing silicon-doped graphene's properties, including structural, electronic, and magnetic characteristics, applicable to other layered materials.

Findings

Silicon doping causes significant changes in energy band structures.

The properties depend on the hybridization of orbitals and doping configurations.

Diverse behaviors include semiconducting, metallic, and Dirac-cone features.

Abstract

A theoretical framework, which is under the first-principles calculations, is developed to fully explore the dramatic changes of essential properties due to the silicon-atom chemical modifications on monolayer graphenes. For the Si-chemisorption and Si-substituted graphenes, the guest-atom-diversified geometric structures, the Si- and C-dominated energy bands, the magnetic moments, the charge transfers, the spatial charge densities, the spin distribution configurations, and the van Hove singularities in the atom- and orbital-projected density of states are investigated thoroughly by the delicate evaluations and analyses. Such fundamental properties are sufficient in determining the critical physical and chemical pictures, in which the accurate multi-orbital hybridizations are very useful in comprehending the diverse phenomena, e.g., the C- and Si-co-dominated energy bands, the semiconducting or metallic behaviors, and the existence/absence of Dirac-cone band structures. This developing model could be generalized to other emergent layered materials.