Intrinsic structural and electronic properties of the Buffer Layer on Silicon Carbide unraveled by Density Functional Theory

TL;DR

This study uses Density Functional Theory to analyze the intrinsic structural and electronic properties of the buffer layer on silicon carbide, revealing potential symmetries, an electronic gap, and localized interface states with implications for graphene doping and chemical functionalization.

Contribution

It provides a detailed theoretical analysis of the buffer layer's structure and electronic properties, highlighting alternative symmetries and the nature of interface states.

Findings

Presence of a ~0.7 eV electronic gap.

Localized in-gap states over the crests.

Differential reactivity due to interface state localization.

Abstract

The buffer carbon layer obtained in the first instance by evaporation of Si from the Si-rich surfaces of silicon carbide (SiC) is often studied only as the intermediate to the synthesis of SiC supported graphene. In this work, we explore its intrinsic potentialities, addressing its structural and electronic properties by means Density Functional Theory. While the system of corrugation crests organized in a honeycomb super-lattice of nano-metric side returned by calculations is compatible with atomic microscopy observations, our work reveals some possible alternative symmetries, which might coexist in the same sample. The electronic structure analysis reveals the presence of an electronic gap of ~0.7eV. In-gap states are present, localized over the crests, while near-gap states reveal very different structure and space localization, being either bonding states or outward pointing p orbitals and unsaturated Si dangling bonds. On one hand, he presence of these interface states was correlated with the n-doping of the monolayer graphene subsequently grown on the buffer. On the other hand, the correlation between their chemical character and their space localization is likely to produce a differential reactivity towards specific functional groups with a spatial regular modulation at the nano-scale, opening perspectives for a finely controlled chemical functionalization.