Ab-initio Molecular Dynamics study of electronic and optical properties of silicon quantum wires: Orientational Effects

TL;DR

This study uses ab-initio molecular dynamics to explore how the orientation of silicon quantum wires affects their electronic and optical properties, revealing orientation-independent optical activity in nanometer-sized wires.

Contribution

It provides a comparative analysis of (111)-oriented silicon quantum wires with (001)-oriented ones, highlighting orientation effects on electronic and optical properties using ab-initio methods.

Findings

(111)-oriented wires have a direct band gap enhanced by quantum confinement.

Optical features are similar in (111) and (001) wires but differ from bulk silicon.

Nanometer-sized wires are optically active regardless of orientation.

Abstract

We analyze the influence of spatial orientation on the optical response of hydrogenated silicon quantum wires. The results are relevant for the interpretation of the optical properties of light emitting porous silicon. We study (111)-oriented wires and compare the present results with those previously obtained within the same theoretical framework for (001)-oriented wires [F. Buda {\it et al.}, {\it Phys. Rev. Lett.} {\bf 69}, 1272, (1992)]. In analogy with the (001)-oriented wires and at variance with crystalline bulk silicon, we find that the (111)-oriented wires exhibit a direct gap at ${\bf k}=0$ whose value is largely enhanced with respect to that found in bulk silicon because of quantum confinement effects. The imaginary part of the dielectric function, for the external field polarized in the direction of the axis of the wires, shows features that, while being qualitatively similar to those observed for the (001) wires, are not present in the bulk. The main conclusion which emerges from the present study is that, if wires a few nanometers large are present in the porous material, they are optically active independently of their specific orientation.