Tunable band gap of graphane nanoribbons under uniaxial elastic strain: a first-principles study

TL;DR

This study uses first-principles calculations to show that uniaxial elastic strain can linearly modulate the band gap of graphane nanoribbons, with potential applications in sensors and optoelectronics.

Contribution

It provides a detailed first-principles analysis of how uniaxial strain affects the electronic properties of armchair and zigzag graphane nanoribbons, highlighting their strain sensitivity.

Findings

Band gap varies linearly with uniaxial strain within elastic limits.

Band gap is more sensitive to compressive strain than tensile.

Band-gap changes are mainly due to valence band edge shifts.

Abstract

In this Letter, we investigate the strain-induced band-gap modulation of both armchair and zigzag graphane nanoribbons based on the first-principles calculations. Within the elastic range, the band gap changes linearly with the uniaxial strain, where the band-gap of graphane nanoribbonsis more sensitive to compressive than tensile deformation. The band-gap deformation mainly originates from the shift of valence band edge of graphane nanoribbons under stain. Our results imply the great potential of graphane nanoribbons in the pressure sensor and optical electronics applications.