Communication: Effect of accidental mode degeneracy on Raman intensity in 2D materials: Hybrid functional study of bilayer phosphorene
Abstract
Bulk black phosphorus has two optical phonon modes labeled as Ag2 and B2u, respectively, that are nearly degenerate in frequency. However, density functional theory calculations using local or semi-local functionals cannot reproduce this degeneracy. In this, we propose a hybrid functional approach aided by van der Waals (vdW) force fields, which can accurately describe the lattice dynamic and electronic properties of both bulk and few-layer black phosphorus (phosphorene). Using this approach we show that in bilayer phosphorene, the two Raman modes derived from the B2u and Ag2 modes could exhibit strong resonance as a result of the accidental degeneracy so that both modes could be observed in Raman experiment. Without the mode degeneracy, however, the Raman intensity of the B2u-derived mode would be too weak to be observed. We further show that the accidental degeneracy is correlated to the applied strain, which enables Raman spectroscopy to be a powerful tool for characterizing built-in strains in 2D materials, e.g., due to the interaction with substrates, which has emerged as an important issue in vdW epitaxy.
- Authors:
-
- Rensselaer Polytechnic Inst., Troy, NY (United States). Dept. of Physics
- Publication Date:
- Research Org.:
- Rensselaer Polytechnic Inst., Troy, NY (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- OSTI Identifier:
- 1467841
- Alternate Identifier(s):
- OSTI ID: 1261218
- Grant/Contract Number:
- SC0002623; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 145; Journal Issue: 2; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; phonons; normal modes; stress strain relations; tensor methods; local density approximations; monolayers; raman scattering; dielectric function; raman spectroscopy
Citation Formats
Sun, Yi-Yang, and Zhang, Shengbai. Communication: Effect of accidental mode degeneracy on Raman intensity in 2D materials: Hybrid functional study of bilayer phosphorene. United States: N. p., 2016.
Web. doi:10.1063/1.4958460.
Sun, Yi-Yang, & Zhang, Shengbai. Communication: Effect of accidental mode degeneracy on Raman intensity in 2D materials: Hybrid functional study of bilayer phosphorene. United States. https://doi.org/10.1063/1.4958460
Sun, Yi-Yang, and Zhang, Shengbai. Mon .
"Communication: Effect of accidental mode degeneracy on Raman intensity in 2D materials: Hybrid functional study of bilayer phosphorene". United States. https://doi.org/10.1063/1.4958460. https://www.osti.gov/servlets/purl/1467841.
@article{osti_1467841,
title = {Communication: Effect of accidental mode degeneracy on Raman intensity in 2D materials: Hybrid functional study of bilayer phosphorene},
author = {Sun, Yi-Yang and Zhang, Shengbai},
abstractNote = {Bulk black phosphorus has two optical phonon modes labeled as Ag2 and B2u, respectively, that are nearly degenerate in frequency. However, density functional theory calculations using local or semi-local functionals cannot reproduce this degeneracy. In this, we propose a hybrid functional approach aided by van der Waals (vdW) force fields, which can accurately describe the lattice dynamic and electronic properties of both bulk and few-layer black phosphorus (phosphorene). Using this approach we show that in bilayer phosphorene, the two Raman modes derived from the B2u and Ag2 modes could exhibit strong resonance as a result of the accidental degeneracy so that both modes could be observed in Raman experiment. Without the mode degeneracy, however, the Raman intensity of the B2u-derived mode would be too weak to be observed. We further show that the accidental degeneracy is correlated to the applied strain, which enables Raman spectroscopy to be a powerful tool for characterizing built-in strains in 2D materials, e.g., due to the interaction with substrates, which has emerged as an important issue in vdW epitaxy.},
doi = {10.1063/1.4958460},
journal = {Journal of Chemical Physics},
number = 2,
volume = 145,
place = {United States},
year = {Mon Jul 11 00:00:00 EDT 2016},
month = {Mon Jul 11 00:00:00 EDT 2016}
}
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