Band structure of Si/Ge core-shell nanowires along [110] direction modulated by external uniaxial strain

TL;DR

This study investigates how uniaxial strain influences the electronic band structure of Si/Ge core-shell nanowires along [110], revealing significant band gap modulation, a direct-to-indirect transition, and effective mass tuning of charge carriers.

Contribution

The paper provides a detailed first-principles analysis of strain effects on the band structure and carrier effective masses in Si/Ge core-shell nanowires, highlighting new insights into strain-induced electronic property control.

Findings

Band gap can be significantly tuned by uniaxial strain.

A transition from direct to indirect band gap occurs at ~1% tensile strain.

Effective masses of holes increase with tensile strain, minimal effect on electrons.

Abstract

Strain modulated electronic properties of Si/Ge core-shell nanowires along [110] direction were reported based on first principles density-functional theory calculations. Particularly, the energy dispersion relationship of the conduction/valence band was explored in detail. At the {\Gamma} point, the energy levels of both bands are significantly altered by applied uniaxial strain, which results in an evident change of band gap. In contrast, for the K vectors far away from {\Gamma}, the variation of the conduction/valence band with strain is much reduced. In addition, with a sufficient tensile strain (~1%), the valence band edge (VBE) shifts away from {\Gamma}, which indicates that the band gap of the Si/Ge core-shell nanowires experiences a transition from direct to indirect. Our studies further showed that effective masses of charge carriers can be also tuned by the external uniaxial strain. The effective mass of the hole increases dramatically with a tensile strain, while strain shows a minimal effect on tuning the effective mass of the electron. Finally, the relation between strain and the conduction/valence band edge is discussed thoroughly in terms of site-projected wave-function characters.