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Raman scattering of true 1D van der Waals Nb 2 Se 9 nanowires
Author(s) -
Lee Junho,
Kim Bum Jun,
Chung You Kyoung,
Lee WeonGyu,
Choi Ik Jun,
Chae Sudong,
Oh Seungbae,
Kim Ji Man,
Choi JaeYoung,
Huh Joonsuk
Publication year - 2020
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.5892
Subject(s) - raman spectroscopy , raman scattering , van der waals force , wavenumber , density functional theory , nanowire , molecular physics , materials science , molecular vibration , x ray raman scattering , chemistry , condensed matter physics , computational chemistry , physics , optics , nanotechnology , molecule , organic chemistry
In the present study, the experimental Raman spectrum of niobium‐selenide nanowires (Nb 2 Se 9 ) is reported for the first time followed by an analysis of the Raman spectrum using the density functional theory (DFT). According to the group‐theoretical analysis, 33 A g modes were identified as Raman active modes. In the experimental spectrum, 19 well‐resolved Raman modes were observed: 13 modes in the low‐wavenumber range (50–200 cm −1 ) and six modes in the high‐wavenumber range (220–340 cm −1 ). The DFT calculations were performed using the local‐density approximation (LDA) functional and generalized gradient approximation (GGA) functional of Perdew–Burke–Ernzerhof (PBE) with van der Waals corrections (PBE‐D3). PBE‐D3 showed better compatibility with the experimental data for the high‐wavenumber range. Our results provide an essential reference for the Raman scattering of newly synthesized Nb 2 Se 9 nanowires and nanodevices in the future.