Density functional theory study of experimentally observed Au/Ge interfaces

TL;DR

This study uses density functional theory to analyze Au/Ge interfaces, revealing how defects and atomic arrangements influence stability, structure, and electronic properties of gold nanostructures on germanium substrates.

Contribution

The paper provides detailed theoretical insights into the atomic and electronic structure of Au/Ge interfaces, including defect effects and phase stability, aligning with experimental observations.

Findings

Defects stabilize certain atomic patterns at the Au/fcc(011)/Ge interface.

Large atomic displacements occur at the Au-hcp/Ge interface due to lattice mismatch.

Au/Ge systems exhibit metallic behavior with covalent-like bonding at interfaces.

Abstract

In recent years, nanostructures with hexagonal polytypes of gold have been synthesised, opening new possibilities in nanoscience and technology. As bulk gold crystallizes in the \textit{fcc} phase, surface effects can play an important role in stabilizing hexagonal gold nanostructures. Here we investigate several hetero-structures with Ge substrate, including the \textit{fcc} and \textit{hcp} phases of gold that have been observed experimentally. We determine and discuss their interfacial energies and optimized atomic arrangements, comparing the theory results with available experimental data. Our calculations for the Au-\textit{fcc}(011)/Ge(001) show how the presence of defects in the interface layer can help to stabilize the atomic pattern consistent with microscopic images. The Au-\textit{hcp}/Ge interface with the significant mismatch between two surfaces reveals large atomic displacements, which might indicate that the (111) germanium substrate is not responsible for the formation of the \textit{hcp} phase of gold. Finally, analyzing the electronic properties, we demonstrate that Au/Ge systems have metallic character but covalent-like bonding states between interfacial Ge and Au atoms are also present.