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

Zexiang Deng

doi:10.1039/D2CP00757F

paper

Prediction on Raman Spectra of Intrinsic Two-Dimensional Ga $_{2}$ O $_{3}$ Monolayer

arXiv:2203.09574 · doi:10.1039/D2CP00757F

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 $A_{1}^{2}$ ) 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 $A_{1}^{2}$ . These predictions on Raman spectra of Ga $_{2}$ O $_{3}$ monolayer may guide rational design of two-dimensional optical devices.

Prediction on Raman Spectra of Intrinsic Two-Dimensional Ga2​O3​ Monolayer

Abstract

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Prediction on Raman Spectra of Intrinsic Two-Dimensional Ga $_{2}$ O $_{3}$ Monolayer