The electronic origin of shear-induced direct to indirect gap transition and anisotropy diminution in phosphorene

TL;DR

This study uses first-principles calculations to reveal how shear strain causes a transition from direct to indirect band gap and reduces anisotropy in phosphorene, impacting its electronic applications.

Contribution

It uncovers the electronic origin of the shear-induced band gap transition and anisotropy reduction in phosphorene through detailed computational analysis.

Findings

Phosphorene can sustain up to 10% shear strain.

A 5% shear strain causes a direct to indirect band gap transition.

Shear strain diminishes electronic anisotropy in phosphorene.

Abstract

Artificial monolayer black phosphorus, the so-called phosphorene has attracted global interest with its distinguished anisotropic optoelectronic and electronic properties. Here, we unraveled the shear-induced direct to indirect gap transition and anisotropy diminution in phosphorene based on first-principles calculations. Lattice dynamic analysis demonstrated that phosphorene can sustain up to 10% applied shear strain. The band gap of phosphorene experiences a direct to indirect transition when 5% shear strain is applied. The electronic origin of direct to indirect gap transition from 1.54 eV at ambient condition to 1.22 eV at 10% shear strains for phosphorene was explored and the anisotropy diminution in phosphorene is discussed by calculating the maximum sound velocities, effective mass and decomposed charge density, which signals the undesired shear-induced direct to indirect gap transition in the applications of phosphorene for electronics and optoelectronics. On the other hand, the shear-induced electronic anisotropy properties suggest that phosphorene can be applied as the switcher in the nano electronic applications.