Angle‐Dependent Raman Spectra of Crystal Polymorphs of GaO: A Computational Study

Abstract

Two crystal polymorphs of GaO consisting of GaO‐H and GaO‐T monolayers are proposed in this study. Based on the density functional theory calculations, the phonon dispersion demonstrates that both GaO‐H and GaO‐T monolayers could be stable. The band gaps of GaO‐H and GaO‐T monolayers are 1.51 and 1.43 eV, respectively. When an external electric field is applied, the band gaps of GaO monolayers are reduced dramatically, down to 0.13 eV with the field of 0.7 V/Å. Because of the decreased symmetry of C3v under an external electric field, more peaks of Raman spectra can be obtained. The angle‐dependent Raman spectra of A and A of GaO‐H monolayer, and A11g and A21g of GaO‐T monolayer are discussed seperately, with the incident lasers of 488 and 532 nm. Additionally, the Raman intensity distribution shows that the incident light should be parallel to the plane of the GaO monolayer to obtain more comparable Raman spectra. These investigations of the crystal polymorphs of GaO monolayers may guide the experimental investigations of GaO monolayers and potential optoelectronic applications.