Ab-initio calculations of the optical properties of the Si(113)3x2ADI surface

TL;DR

This paper uses ab-initio density-functional theory to analyze the electronic and optical properties of the Si(113)3x2ADI surface, identifying surface states and comparing results with experimental data.

Contribution

It provides a detailed ab-initio analysis of the surface electronic structure and optical spectra of Si(113)3x2ADI, including surface state localization and spectral features.

Findings

Surface states are identified and distinguished from bulk bands.

Optical spectra show good agreement with experimental data.

Surface features in spectra are traced to specific electronic states.

Abstract

We investigated the stable silicon (113) surface with a 3x2ADI reconstruction by ab-initio methods. The ground state properties have been obtained using the density-functional theory. We present the dispersion of the electronic band structure, where the surface bands have been distinguished from the projected bulk bands by calculating their localization in the slab. The optical spectra, here the reflectance anisotropy (RAS), have been obtained within the independent particle random phase approximation. We identified surface features in the spectra tracing them back to the responsible electronic states and, studied their localization in the slab. A comparison with available experimental data for the band structure and the RAS shows a good agreement.