Effective mass anomalies in strained Si thin films and crystals

TL;DR

This study investigates how geometrical effects and strain influence the effective mass in silicon nanostructures, revealing significant anomalies and divergences at transition points through first-principles calculations.

Contribution

It is the first to analyze effective mass anomalies in strained silicon nanostructures using first-principles methods, linking band structure changes to mass divergence.

Findings

Longitudinal effective mass is significantly enhanced in strained Si.

Effective mass diverges at the transition point where band minima change.

Confinement thickness influences the effective mass anomalies.

Abstract

Effective mass anomalies due to the geometrical effects are investigated in silicon nanostructures using first-principles calculations for the first time. In \{111\} and \{110\} biaxially strained Si, it is found that longitudinal effective mass is extraordinarily enhanced for both thin films and crystals. This mass enhancement is caused by the change of the band structure with double minima into that with a single minimum due to strain and confinement. At the transition point, it is analytically shown that the effective mass diverges. The dependences of the confinement thickness on the anomalies are qualitatively explained by an extension of the effective mass approximation.