Modulation of electronic and mechanical properties of phosphorene through strain

TL;DR

This study uses first-principles calculations to explore how strain affects phosphorene's electronic, vibrational, and mechanical properties, revealing strain-induced phase transitions and unique Dirac-like dispersions.

Contribution

It provides new insights into strain-induced electronic transitions and Dirac dispersion in phosphorene, expanding understanding of its tunable properties.

Findings

Strain causes a semiconductor-metal transition in phosphorene.

Emergence of Dirac-shaped dispersion under specific strain conditions.

Quantitative analysis of vibrational mode shifts with strain.

Abstract

We report a first-principles study on the elastic, vibrational, and electronic properties of recently synthesized phosphorene. By calculating Gr\"uneisen parameters, we evaluate the frequency shift of Raman/infrared active modes via symmetric biaxial strain. We also study an inducing semiconductor-metal transition, the gap size, and effective mass of carriers in various strain configurations. Furthermore, we unfold the emergence of a peculiar Dirac-shaped dispersion for specific strain conditions, including the zigzag-oriented tensile strain. The observed linear energy spectrum has distinct velocities corresponding to each of its linear branches and is limited to the $\Gamma-X$ direction in the first Brillouin zone.