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Title: Electronic, vibrational, Raman, and scanning tunneling microscopy signatures of two-dimensional boron nanomaterials

Compared to graphene, the synthesis of large area atomically thin boron materials is particularly challenging, owing to the electronic shell structure of B, which does not lend itself to the straightforward assembly of pure B materials. This difficulty is evidenced by the fact that the first synthesis of a pure two-dimensional boron was only very recently reported, using silver as a growing substrate. In addition to experimentally observed 2D boron allotropes, a number of other stable and metastable 2D boron materials are predicted to exist, depending on growth conditions and the use of a substrate during growth. This first-principles study based on density functional theory aims at providing guidelines for the identification of these materials. To this end, this report presents a comparative description of a number of possible 2D B allotropes. Electronic band structures, phonon dispersion curves, Raman scattering spectra, and scanning tunneling microscopy images are simulated to highlight the differences between five distinct realizations of these B systems. In conclusion, this study demonstrates the existence of clear experimental signatures that constitute a solid basis for the unambiguous experimental identification of layered B materials.
Authors:
 [1] ;  [2] ;  [3] ;  [3]
  1. Rensselaer Polytechnic Inst., Troy, NY (United States); Univ. Federal de Juiz de Fora, Minas Gerais (Brazil)
  2. Rensselaer Polytechnic Inst., Troy, NY (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Rensselaer Polytechnic Inst., Troy, NY (United States)
Publication Date:
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 94; Journal Issue: 19; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Research Org:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)
Sponsoring Org:
USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
OSTI Identifier:
1332073
Alternate Identifier(s):
OSTI ID: 1331832

Massote, Daniel V. P., Liang, Liangbo, Kharche, Neerav, and Meunier, Vincent. Electronic, vibrational, Raman, and scanning tunneling microscopy signatures of two-dimensional boron nanomaterials. United States: N. p., Web. doi:10.1103/PhysRevB.94.195416.
Massote, Daniel V. P., Liang, Liangbo, Kharche, Neerav, & Meunier, Vincent. Electronic, vibrational, Raman, and scanning tunneling microscopy signatures of two-dimensional boron nanomaterials. United States. doi:10.1103/PhysRevB.94.195416.
Massote, Daniel V. P., Liang, Liangbo, Kharche, Neerav, and Meunier, Vincent. 2016. "Electronic, vibrational, Raman, and scanning tunneling microscopy signatures of two-dimensional boron nanomaterials". United States. doi:10.1103/PhysRevB.94.195416. https://www.osti.gov/servlets/purl/1332073.
@article{osti_1332073,
title = {Electronic, vibrational, Raman, and scanning tunneling microscopy signatures of two-dimensional boron nanomaterials},
author = {Massote, Daniel V. P. and Liang, Liangbo and Kharche, Neerav and Meunier, Vincent},
abstractNote = {Compared to graphene, the synthesis of large area atomically thin boron materials is particularly challenging, owing to the electronic shell structure of B, which does not lend itself to the straightforward assembly of pure B materials. This difficulty is evidenced by the fact that the first synthesis of a pure two-dimensional boron was only very recently reported, using silver as a growing substrate. In addition to experimentally observed 2D boron allotropes, a number of other stable and metastable 2D boron materials are predicted to exist, depending on growth conditions and the use of a substrate during growth. This first-principles study based on density functional theory aims at providing guidelines for the identification of these materials. To this end, this report presents a comparative description of a number of possible 2D B allotropes. Electronic band structures, phonon dispersion curves, Raman scattering spectra, and scanning tunneling microscopy images are simulated to highlight the differences between five distinct realizations of these B systems. In conclusion, this study demonstrates the existence of clear experimental signatures that constitute a solid basis for the unambiguous experimental identification of layered B materials.},
doi = {10.1103/PhysRevB.94.195416},
journal = {Physical Review B},
number = 19,
volume = 94,
place = {United States},
year = {2016},
month = {11}
}

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