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

Massote, Daniel V. P.; Liang, Liangbo; Kharche, Neerav; Meunier, Vincent

doi:10.1103/PhysRevB.94.195416

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

Journal Article · Fri Nov 11 00:00:00 EST 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.94.195416· OSTI ID:1332073

Massote, Daniel V. P. ^[1]; Liang, Liangbo ^[2]; Kharche, Neerav ^[3]; Meunier, Vincent ^[3]

Rensselaer Polytechnic Inst., Troy, NY (United States); Univ. Federal de Juiz de Fora, Minas Gerais (Brazil)
Rensselaer Polytechnic Inst., Troy, NY (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Rensselaer Polytechnic Inst., Troy, NY (United States)

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.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1332073

Alternate ID(s):: OSTI ID: 1331832

Journal Information:: Physical Review B, Vol. 94, Issue 19; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 16 works

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References (49)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Raman intensities using time dependent density functional theory Van Caillie, Carole; Amos, Roger D. Physical Chemistry Chemical Physics, Vol. 2, Issue 10 https://doi.org/10.1039/a909807k	journal	January 2000
Ab initio study of the vibrational properties of crystalline ${TeO}_{2}$ : The $α$ , $β$ , and $γ$ phases Ceriotti, M.; Pietrucci, F.; Bernasconi, M. Physical Review B, Vol. 73, Issue 10 https://doi.org/10.1103/PhysRevB.73.104304	journal	March 2006
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Experimental realization of two-dimensional boron sheets Feng, Baojie; Zhang, Jin; Zhong, Qing Nature Chemistry, Vol. 8, Issue 6 https://doi.org/10.1038/nchem.2491	journal	March 2016
Atypical Exciton–Phonon Interactions in WS ₂ and WSe ₂ Monolayers Revealed by Resonance Raman Spectroscopy del Corro, E.; Botello-Méndez, A.; Gillet, Y. Nano Letters, Vol. 16, Issue 4 https://doi.org/10.1021/acs.nanolett.5b05096	journal	March 2016
Experimental Evidence for Epitaxial Silicene on Diboride Thin Films Fleurence, Antoine; Friedlein, Rainer; Ozaki, Taisuke Physical Review Letters, Vol. 108, Issue 24 https://doi.org/10.1103/PhysRevLett.108.245501	journal	June 2012
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Stability and Exfoliation of Germanane: A Germanium Graphane Analogue Bianco, Elisabeth; Butler, Sheneve; Jiang, Shishi ACS Nano, Vol. 7, Issue 5 https://doi.org/10.1021/nn4009406	journal	March 2013
First-principles study of boron sheets and nanotubes Tang, Hui; Ismail-Beigi, Sohrab Physical Review B, Vol. 82, Issue 11 https://doi.org/10.1103/PhysRevB.82.115412	journal	September 2010
Rediscovering black phosphorus as an anisotropic layered material for optoelectronics and electronics Xia, Fengnian; Wang, Han; Jia, Yichen Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms5458	journal	July 2014
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Direct evidence of metallic bands in a monolayer boron sheet Feng, Baojie; Zhang, Jin; Liu, Ro-Ya Physical Review B, Vol. 94, Issue 4 https://doi.org/10.1103/PhysRevB.94.041408	journal	July 2016
Interlayer interactions in anisotropic atomically thin rhenium diselenide Zhao, Huan; Wu, Jiangbin; Zhong, Hongxia Nano Research, Vol. 8, Issue 11 https://doi.org/10.1007/s12274-015-0865-0	journal	October 2015
Theory of the scanning tunneling microscope Tersoff, J.; Hamann, D. R. Physical Review B, Vol. 31, Issue 2 https://doi.org/10.1103/PhysRevB.31.805	journal	January 1985
Graphene-like silicon nanoribbons on Ag(110): A possible formation of silicene Aufray, Bernard; Kara, Abdelkader; Vizzini, Sébastien Applied Physics Letters, Vol. 96, Issue 18 https://doi.org/10.1063/1.3419932	journal	May 2010
Electronic and thermoelectric properties of assembled graphene nanoribbons with elastic strain and structural dislocation Liang, Liangbo; Meunier, Vincent Applied Physics Letters, Vol. 102, Issue 14 https://doi.org/10.1063/1.4800777	journal	April 2013
Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and Carbon De, Sandip; Willand, Alexander; Amsler, Maximilian Physical Review Letters, Vol. 106, Issue 22 https://doi.org/10.1103/PhysRevLett.106.225502	journal	June 2011
Raman spectroscopy as a versatile tool for studying the properties of graphene Ferrari, Andrea C.; Basko, Denis M. Nature Nanotechnology, Vol. 8, Issue 4 https://doi.org/10.1038/nnano.2013.46	journal	April 2013
First-principles Raman spectra of MoS2, WS2 and their heterostructures Liang, Liangbo; Meunier, Vincent Nanoscale, Vol. 6, Issue 10 https://doi.org/10.1039/c3nr06906k	journal	January 2014
Epitaxial growth of two-dimensional stanene Zhu, Feng-feng; Chen, Wei-jiong; Xu, Yong Nature Materials, Vol. 14, Issue 10 https://doi.org/10.1038/nmat4384	journal	August 2015
Two-Dimensional Boron Monolayers Mediated by Metal Substrates Zhang, Zhuhua; Yang, Yang; Gao, Guoying Angewandte Chemie International Edition, Vol. 54, Issue 44 https://doi.org/10.1002/anie.201505425	journal	September 2015
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
First-Principles Determination of the Soft Mode in Cubic ${ZrO}_{2}$ Parlinski, K.; Li, Z. Q.; Kawazoe, Y. Physical Review Letters, Vol. 78, Issue 21 https://doi.org/10.1103/PhysRevLett.78.4063	journal	May 1997
Theory of resonant Raman scattering of tetrahedral amorphous carbon Profeta, Mickael; Mauri, Francesco Physical Review B, Vol. 63, Issue 24 https://doi.org/10.1103/PhysRevB.63.245415	journal	June 2001
Germanene: a novel two-dimensional germanium allotrope akin to graphene and silicene Dávila, M. E.; Xian, L.; Cahangirov, S. New Journal of Physics, Vol. 16, Issue 9 https://doi.org/10.1088/1367-2630/16/9/095002	journal	September 2014
Plasma-assisted fabrication of monolayer phosphorene and its Raman characterization Lu, Wanglin; Nan, Haiyan; Hong, Jinhua Nano Research, Vol. 7, Issue 6 https://doi.org/10.1007/s12274-014-0446-7	journal	May 2014
Electric Field Effect in Atomically Thin Carbon Films Novoselov, K. S. Science, Vol. 306, Issue 5696, p. 666-669 https://doi.org/10.1126/science.1102896	journal	October 2004
Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions Zhou, Xiang-Feng; Dong, Xiao; Oganov, Artem R. Physical Review Letters, Vol. 112, Issue 8 https://doi.org/10.1103/PhysRevLett.112.085502	journal	February 2014
Novel Precursors for Boron Nanotubes: The Competition of Two-Center and Three-Center Bonding in Boron Sheets Tang, Hui; Ismail-Beigi, Sohrab Physical Review Letters, Vol. 99, Issue 11 https://doi.org/10.1103/PhysRevLett.99.115501	journal	September 2007
Improving the stability and optical properties of germanane via one-step covalent methyl-termination Jiang, Shishi; Butler, Sheneve; Bianco, Elisabeth Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms4389	journal	February 2014
Substrate-Induced Nanoscale Undulations of Borophene on Silver Zhang, Zhuhua; Mannix, Andrew J.; Hu, Zhili Nano Letters, Vol. 16, Issue 10 https://doi.org/10.1021/acs.nanolett.6b03349	journal	September 2016
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Recent Advances in Two-Dimensional Materials beyond Graphene Bhimanapati, Ganesh R.; Lin, Zhong; Meunier, Vincent ACS Nano, Vol. 9, Issue 12 https://doi.org/10.1021/acsnano.5b05556	journal	October 2015
Enhanced thermoelectric figure of merit in assembled graphene nanoribbons Liang, Liangbo; Cruz-Silva, Eduardo; Girão, Eduardo Costa Physical Review B, Vol. 86, Issue 11 https://doi.org/10.1103/PhysRevB.86.115438	journal	September 2012
Low-Frequency Interlayer Breathing Modes in Few-Layer Black Phosphorus Ling, Xi; Liang, Liangbo; Huang, Shengxi Nano Letters, Vol. 15, Issue 6 https://doi.org/10.1021/acs.nanolett.5b01117	journal	May 2015
Unusual Angular Dependence of the Raman Response in Black Phosphorus Ribeiro, Henrique B.; Pimenta, Marcos A.; de Matos, Christiano J. S. ACS Nano, Vol. 9, Issue 4 https://doi.org/10.1021/acsnano.5b00698	journal	February 2015
Two-Dimensional Boron Monolayer Sheets Wu, Xiaojun; Dai, Jun; Zhao, Yu ACS Nano, Vol. 6, Issue 8 https://doi.org/10.1021/nn302696v	journal	July 2012
Silicene field-effect transistors operating at room temperature Tao, Li; Cinquanta, Eugenio; Chiappe, Daniele Nature Nanotechnology, Vol. 10, Issue 3 https://doi.org/10.1038/nnano.2014.325	journal	February 2015
Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs Mannix, A. J.; Zhou, X. -F.; Kiraly, B. Science, Vol. 350, Issue 6267 https://doi.org/10.1126/science.aad1080	journal	December 2015
Raman Spectra of Monolayer, Few-Layer, and Bulk ReSe ₂ : An Anisotropic Layered Semiconductor Wolverson, Daniel; Crampin, Simon; Kazemi, Asieh S. ACS Nano, Vol. 8, Issue 11 https://doi.org/10.1021/nn5053926	journal	November 2014
Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility Liu, Han; Neal, Adam T.; Zhu, Zhen ACS Nano, Vol. 8, Issue 4 https://doi.org/10.1021/nn501226z	journal	March 2014
Identifying the Crystalline Orientation of Black Phosphorus Using Angle-Resolved Polarized Raman Spectroscopy Wu, Juanxia; Mao, Nannan; Xie, Liming Angewandte Chemie, Vol. 127, Issue 8 https://doi.org/10.1002/ange.201410108	journal	January 2015
Rationale for mixing exact exchange with density functional approximations Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985 https://doi.org/10.1063/1.472933	journal	December 1996
Silicene: Compelling Experimental Evidence for Graphenelike Two-Dimensional Silicon Vogt, Patrick; De Padova, Paola; Quaresima, Claudio Physical Review Letters, Vol. 108, Issue 15 https://doi.org/10.1103/PhysRevLett.108.155501	journal	April 2012
Black phosphorus field-effect transistors Li, Likai; Yu, Yijun; Ye, Guo Jun Nature Nanotechnology, Vol. 9, Issue 5 https://doi.org/10.1038/nnano.2014.35	journal	March 2014
Raman scattering intensities in α-quartz: A first-principles investigation Umari, P.; Pasquarello, Alfredo; Dal Corso, Andrea Physical Review B, Vol. 63, Issue 9 https://doi.org/10.1103/PhysRevB.63.094305	journal	February 2001
Resonant Raman scattering in ${YBa}_{2}$ ${Cu}_{3}$ $O_{7}$ : Band theory and experiment Heyen, E. T.; Rashkeev, S. N.; Mazin, I. I. Physical Review Letters, Vol. 65, Issue 24 https://doi.org/10.1103/PhysRevLett.65.3048	journal	December 1990
In-Plane Anisotropy in Mono- and Few-Layer ReS ₂ Probed by Raman Spectroscopy and Scanning Transmission Electron Microscopy Chenet, Daniel A.; Aslan, O. Burak; Huang, Pinshane Y. Nano Letters, Vol. 15, Issue 9 https://doi.org/10.1021/acs.nanolett.5b00910	journal	August 2015

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