Self-consistent study of electron confinement to metallic thin films on solid surfaces

TL;DR

This paper introduces a density-functional modeling method for metallic overlayers on supports, combining self-consistent pseudopotential calculations with a simplified one-dimensional approach, applied to Pb on Cu(111).

Contribution

It presents a novel modeling technique that accurately captures electron confinement in metallic thin films using a simplified yet self-consistent approach.

Findings

Quantitative analysis of quantum well states in Pb overlayers.

Determination of electron confinement barrier strengths.

Support for experimental quantum well state spectra interpretation.

Abstract

We present a method for density-functional modeling of metallic overlayers grown on metallic supports. It offers a tool to study nanostructures and combines the power of self-consistent pseudopotential calculations with the simplicity of a one-dimensional approach. The model is applied to Pb layers grown on the Cu(111) surface. More specifically, Pb is modeled as stabilized jellium and the Cu(111) substrate is represented by a one-dimensional pseudopotential that reproduces experimental positions of both the Cu Fermi level and the energy gap of the band structure projected along the (111) direction. The model is used to study the quantum well states in the Pb overlayer. Their analysis gives the strength of the electron confinement barriers at the interface and at the surface facing the vacuum. Our results and analysis support the interpretation of the quantum well state spectra measured by the scanning tunneling spectroscopy.