论文标题
关于内在二维GA的拉曼光谱的预测
Prediction on Raman Spectra of Intrinsic Two-Dimensional Ga$_2$O$_3$ Monolayer
论文作者
论文摘要
我们使用密度函数理论研究了二维GA $ _3 $单层的振动属性和拉曼光谱。分别考虑了GA $ _2 $ o $ _3 $单层的两个铁电（Fe）阶段，分别考虑了Wurtzite（WZ）和Zincblende（ZB）结构（FE-WZ和FE-ZB）。 fe-wz（497和779 cm $^{ - 1} $）和fe-zb（481 cm $^$^$^$ o^$ oderizy callize callize callize callize casga $ o __3）光线并垂直于入射光。分析了依赖角度的拉曼强度的特征。 Fe-Wz（$ E^1 $）和Fe-Bz（$ E^1 $和$ E^2 $）的平均非共鸣拉曼光谱与主要峰$ a^1_1 $和$ a^2_1 $进行了比较。这些关于ga $ _2 $ o $ $ _3 $单层的拉曼光谱的预测可以指导二维光学设备的合理设计。
We investigate the vibrational properties and Raman spectra of two-dimensional Ga$_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.
