二维八边形结构碳及其偏振分辨拉曼光谱

2D Octagon-Structure Carbon and Its Polarization Resolved Raman Spectra.

作者信息

He Chunshan, Wang Weiliang

机构信息

State Key Laboratory of Optoelectronic Materials and Technologies, School of Physics, Sun Yat-sen University, Guangzhou 510275, China.

State Key Laboratory of Optoelectronic Materials and Technologies, School of Physics, Guangdong Province Key Laboratory of Display Material and Technology, Sun Yat-sen University, Guangzhou 510275, China.

出版信息

Nanomaterials (Basel). 2020 Nov 13;10(11):2252. doi: 10.3390/nano10112252.

DOI:10.3390/nano10112252

PMID:33203041

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7697882/

Abstract

We predict a new phase of two-dimensional carbon with density functional theory (DFT). It was found to be semimetal with two Dirac points. The vibrational properties and the polarization resolved Raman spectra of the carbon monolayer are predicted. There are five Raman active modes: 574 cm (E), 1112 cm (B), 1186 cm (B), 1605 cm (B) and 1734 cm (A). We consider the incident light wave vector to be perpendicular and parallel to the plane of the carbon monolayer. By calculating Raman tensor of each Raman active mode, we obtained polarization angle dependent Raman intensities. Our results will help materials scientists to identify the existence and orientation of octagon-structure carbon monolayer when they are growing it.

摘要

我们用密度泛函理论（DFT）预测了一种二维碳的新相。发现它是具有两个狄拉克点的半金属。预测了碳单层的振动特性和偏振分辨拉曼光谱。有五种拉曼活性模式：574厘米（E）、1112厘米（B）、1186厘米（B）、1605厘米（B）和1734厘米（A）。我们考虑入射光波矢量垂直和平行于碳单层平面的情况。通过计算每个拉曼活性模式的拉曼张量，我们得到了与偏振角相关的拉曼强度。我们的结果将有助于材料科学家在生长八边形结构碳单层时识别其存在和取向。