On the properties of surface reconstructed silicon nanowires

TL;DR

This study uses density-functional calculations to investigate how surface reconstructions in <100> silicon nanowires influence their electrical properties, revealing that reconstructions create surface states that render the wires semi-metallic or metallic.

Contribution

It provides detailed insights into the impact of lateral surface reconstructions on the electronic properties of silicon nanowires at the atomic level.

Findings

Surface reconstructions induce surface states.

Reconstructed nanowires become semi-metallic or metallic.

All possible ideal facets were considered in the analysis.

Abstract

We study by means of density-functional calculations the role of lateral surface reconstructions in determining the electrical properties of <100> silicon nanowires. The different lateral reconstructions are explored by relaxing all the nanowires with crystalline bulk silicon structure and all possible ideal facets that correspond to an average diameter of 1.5 nm. We show that the reconstruction induces the formation of ubiquitous surface states that turn the wires into semi-metallic or metallic.