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Vibrational properties and Raman spectra of 2‐D octagon‐structure nitrogen
Author(s) -
He Chunshan,
Wang Weiliang
Publication year - 2021
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.6059
Subject(s) - raman spectroscopy , monolayer , polarization (electrochemistry) , perpendicular , chemistry , isotropy , wave vector , molecular physics , ray , molecular vibration , spectral line , coherent anti stokes raman spectroscopy , raman scattering , optics , atomic physics , physics , geometry , astronomy , biochemistry , mathematics
Abstract We studied the vibrational properties and Raman spectra of two‐dimensional (2‐D) octagon‐structure nitrogen with density functional theory (DFT). There are 10 Raman active modes whose irreducible representations are A 1g , B 1g , B 2g , and E g . By calculating Raman tensor of each Raman active mode, we obtained polarization angle‐dependent Raman intensities. The results show that B 1g and B 2g modes can show polarization angle‐dependent Raman intensities when the incident light wave vector is perpendicular to the plane of the nitrogen monolayer, which is different from some other isotropic 2‐D materials. We also discussed polarization angle‐dependent Raman intensities when the incident light wave vector is parallel to the plane of the monolayer. We found that the Raman spectra have seven peaks when the incident light wave vector is perpendicular to the monolayer, while there are four distinct peaks when the incident light wave vector is parallel to the monolayer. Our results will help experimentalists to identify the existence and orientation of octagon‐structure nitrogen monolayer when they are growing it.