Electronic Properties of Alkali- and Alkaline-Earth-Intercalated Silicon Nanowires

TL;DR

This study uses first-principles calculations to explore how intercalating alkali and alkaline-earth atoms in silicon nanowires alters their electronic properties, enabling tunable conductivity for electronic and optoelectronic uses.

Contribution

It demonstrates that impurity atom variation in silicon nanowires can systematically tune their electronic structure from metallic to semiconducting.

Findings

Band structure can be tuned by impurity type.

Electronic character varies from metallic to semiconducting.

Potential applications in electronics and optoelectronics.

Abstract

We present a first-principles study of the electronic properties of silicon clathrate nanowires intercalated with various types of alkali or alkaline-earth atoms. We find that the band structure of the nanowires can be tuned by varying the impurity atom within the nanowire. The electronic character of the resulting systems can vary from metallic to semiconducting with direct band gaps. These properties make the nanowires specially suitable for electrical and optoelectronic applications.