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−1 (Eg), 1112 cm−1 (B1g), 1186 cm−1 (B2g), 1605 cm−1 (B2g) and 1734 cm−1 (A1g). 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.
Highlights
Graphene has become a hot scientific topic since 2004 [1]
We investigated the vibrational properties and predict the Raman spectra of this 2D octagon-structure carbon by density functional theory (DFT) to help materials scientists to identify the existence of this new phase of 2D carbon
The octagon-structure carbon monolayer belongs to the D4h point group, whose Raman active modes are A1g, B1g, B2g and Eg
Summary
Graphene has become a hot scientific topic since 2004 [1]. A lot of theoretical and experimental results show that graphene has remarkable properties in mechanics, thermology, electronics and optics [2,3]. Some of them have potential application in optoelectronic, nano electronic devices and hydrogen storage, because of their unique electronic and mechanical properties [4,5,6,7,8,9,10]. There are many good electronic properties of this 2D material. It could be a potential candidate for use in the semiconductor devices, spintronics and quantum computation. Octagon-structure materials can be expected to be a good candidate for hydrogen storage. It is a possible high-temperature superconductor [24]. In 2017, Zhong’s research group fabricated graphene-like nanoribbons which are periodically embedded with four- and eight-membered rings [26]
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