Prediction on Raman Spectra of Intrinsic Two-Dimensional Ga$_2$O$_3$ Monolayer

TL;DR

This study uses density functional theory to analyze the vibrational properties and Raman spectra of two ferroelectric phases of Ga$_2$O$_3$ monolayer, providing insights for designing 2D optical devices.

Contribution

It presents the first detailed calculation of Raman spectra and angle-dependent intensities for two ferroelectric phases of Ga$_2$O$_3$ monolayer, highlighting their vibrational characteristics.

Findings

Calculated Raman peak positions for FE-WZ and FE-ZB phases.

Analyzed angle-dependent Raman intensity characteristics.

Compared minor and major peak spectra for different phases.

Abstract

We investigate the vibrational properties and Raman spectra of two-dimensional Ga$_2$O$_3$ monolayer, using density functional theory. Two ferroelectric (FE) phases of Ga$_2$O$_3$ monolayer with wurtzite(WZ) and zincblende(ZB) structures( FE-WZ and FE-ZB, respectively ) are considered. The Raman tensor and angle-dependent Raman intensities of two major Raman peak ($A^1_1$ and $A^2_1$) in both FE-WZ (497, and 779 cm$^{-1}$) and FE-ZB (481, and 772 cm$^{-1}$) Ga$_2$O$_3$ monolayers are calculated for the polarizations of scattered light parallel and perpendicular to that of the incident light. The characteristics of angle-dependent Raman intensities are analyzed. The averaged non-resonant Raman spectra of minor peaks in FE-WZ($E^1$) and FE-BZ($E^1$ and $E^2$) are compared with that of major peaks $A^1_1$ and $A^2_1$ . These predictions on Raman spectra of Ga$_2$O$_3$ monolayer may guide rational design of two-dimensional optical devices.