Lattice Vibrational Modes and Raman Scattering Spectra of Strained Phosphorene

TL;DR

This study uses first-principles simulations to analyze how strain affects vibrational modes and Raman spectra in phosphorene, enabling precise strain quantification through Raman measurements.

Contribution

It provides detailed predictions of vibrational and Raman spectral shifts in strained phosphorene, aiding strain characterization in 2D materials.

Findings

Vibrational mode frequencies shift significantly with strain.

Raman peaks exhibit distinct shifts depending on strain type and magnitude.

Results enable strain mapping via high-resolution Raman spectroscopy.

Abstract

Strain is prominent in fabricated samples of two-dimensional semiconductors and it also serves as an exploitable tool for engineering their properties. However, quantifying strain and characterizing its spatially inhomogeneous distribution across a material are challenging tasks. Here, we report the lattice vibrational modes and corresponding Raman spectra of strained monolayer black phosphorus (phosphorene) by first-principles simulations. We show that frequencies of vibrational modes of phosphorene and their Raman scattering peaks exhibit substantial and distinct shifts according to the types and size of strain. Therefore, combined with high spatial-resolution Raman scattering measurements, our calculated results can quantify strain distributions in phosphorene. This information is essential for understanding structures of future large-scale fabrication and strain engineering of phosphorene.