Electronic structure of interfaces between hexagonal and rhombohedral graphite

TL;DR

This study investigates the electronic properties of interfaces between hexagonal and rhombohedral graphite, revealing localized interface bands and their contributions to the local density of states near the Fermi energy.

Contribution

It provides detailed computational analysis of interface electronic structures, identifying localized bands and their origins, which were not previously characterized.

Findings

Interface bands are localized around the K-point in the Brillouin zone.

Interface bands near the Fermi energy are localized at monomers with dangling bonds.

Additional interface bands are associated with $p_z$-bonded trimers and stacking faults.

Abstract

The electronic structure including energy bands, band weights, and local density of states (LDOS) of interfaces between hexagonal (AB) and rhombohedral (ABC) graphite has been has been calculated. The full-potential local-orbital code (FPLO) and the generalized gradient approximation (GGA) to the density functional theory has been used. Both of the two existing interface structures host (localized) interface bands, which are located around the K-point in the Brillouin zone, and which give rise to strong peaks in the LDOS at the Fermi energy. All interface bands near the Fermi energy are localized at monomers (single atoms with dangling $p_z$ bonds), whereas those around 0.5 eV belong to $p_z$-bonded trimers, which are created by the the interface and which are not found in the two adjacent bulk substances. There is also an interface band at the (AB) side of the interface which resembles one of the interface states near a stacking fault in (AB) graphite.