AI Chat Paper
Note: Please note that the following content is generated by AMiner AI. SciOpen does not take any responsibility related to this content.
{{lang === 'zh_CN' ? '文章概述' : 'Summary'}}
{{lang === 'en_US' ? '中' : 'Eng'}}
Chat more with AI
Powered by AMiner. Clicking this button will take you away from SciOpen.
Home Nano Research Article
Article Link
Cite
EndNote(RIS) BibTeX
Collect
Submit Manuscript
Show Outline
Outline
Show full outline
Hide outline
Outline
Show full outline
Hide outline
Research Article

Highly sensitive tuning of lattice thermal conductivity of graphene-like borophene by fluorination and chlorination

Tingwei Li1, Ge Nie2, Qiang Sun1,3( )
Department of Materials Science and Engineering, Peking University, Beijing 100871, China
State Key Laboratory of Coal-based Low Carbon Energy, ENN Science & Development Co., Ltd., Langfang 065001, China
Center for Applied Physics and Technology, Peking University, Beijing 100871, China
Show Author Information

Graphical Abstract

Abstract

Boron-based 2D materials are of current interest. However, graphene-like geometry is unstable for B due to the electron deficiency, which can be stabilized by introducing H, F and Cl. Here, using density functional theory combined with phonon Boltzmann transport equation, we perform systematic studies on how the functionalization changes the lattice thermal conductivity (LTC). We find that when going from hydrogenation to fluorination and chlorination, the LTC along zigzag direction changes from 367.6 to 211.3 and 43.0 W/(m·K), while the corresponding values in armchair direction are 279.6, 198.9, and 41.6 W/(m·K), respectively. These huge differences imply the sensitivity of LTC to functionalization, which can be attributed to the enhanced anharmonicity as revealed by analyzing group velocity, Gruneisen parameter, anharmonic scattering rates, and three-phonon scattering space.

Keywords

graphene-like borophenelattice thermal conductivityfluorinationchlorinationcalculation

Electronic Supplementary Material

Download File(s)
12274_2020_2767_MOESM1_ESM.pdf (1.4 MB)

References

[1]
Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Zhang, Y.; Dubonos, S. V.; Grigorieva, I. V.; Firsov, A. A. Electric field effect in atomically thin carbon films. Science 2004, 306, 666-669.
Crossref Google Scholar
[2]
Castro Neto, A. H.; Guinea, F.; Peres, N. M. R.; Novoselov, K. S.; Geim, A. K. The electronic properties of graphene. Rev. Mod. Phys. 2009, 81, 109-162.
Crossref Google Scholar
[3]
Balandin, A. A.; Ghosh, S.; Bao, W. Z.; Calizo, I.; Teweldebrhan, D.; Miao, F.; Lau, C. N. Superior thermal conductivity of single-layer graphene. Nano Lett. 2008, 8, 902-907.
Crossref Google Scholar
[4]
Mortazavi, B.; Shahrokhi, M.; Raeisi, M.; Zhuang, X. Y.; Pereira, L. F. C.; Rabczuk, T. Outstanding strength, optical characteristics and thermal conductivity of graphene-like BC3 and BC6N semiconductors. Carbon 2019, 149, 733-742.
Crossref Google Scholar
[5]
Di, J.; Xia, J. X.; Ji, M. X.; Wang, B.; Yin, S.; Zhang, Q.; Chen, Z. G.; Li, H. M. Advanced photocatalytic performance of graphene-like BN modified BiOBr flower-like materials for the removal of pollutants and mechanism insight. Appl. Catal. B: Environ. 2016, 183, 254-262.
Crossref Google Scholar
[6]
Ivanovskii, A. L. Graphene-based and graphene-like materials. Russ. Chem. Rev. 2012, 81, 571-605.
Crossref Google Scholar
[7]
Evans, M. H.; Joannopoulos, J. D.; Pantelides, S. T. Electronic and mechanical properties of planar and tubular boron structures. Phys. Rev. B 2005, 72, 045434.
Crossref Google Scholar
[8]
Tang, H.; Ismail-Beigi, S. Novel precursors for boron nanotubes: The competition of two-center and three-center bonding in boron sheets. Phys. Rev. Lett. 2007, 99, 115501.
Crossref Google Scholar
[9]
Zhou, X. F.; Dong, X.; Oganov, A. R.; Zhu, Q.; Tian, Y. J.; Wang, H. T. Semimetallic two-dimensional boron allotrope with massless Dirac fermions. Phys. Rev. Lett. 2014, 112, 085502.
Crossref Google Scholar
[10]
Mannix, A. J.; Zhou, X. F.; Kiraly, B.; Wood, J. D.; Alducin, D.; Myers, B. D.; Liu, X. L.; Fisher, B. L.; Santiago, U.; Guest, J. R. et al. Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs. Science 2015, 350, 1513-1516.
Crossref Google Scholar
[11]
Shahrokhi, M. Can fluorine and chlorine functionalization stabilize the graphene like borophene? Comput. Mater. Sci. 2019, 156, 56-66.
Crossref Google Scholar
[12]
Li, T. W.; Yu, J. B.; Nie, G.; Zhang, B. P.; Sun, Q. The ultralow thermal conductivity and ultrahigh thermoelectric performance of fluorinated Sn2Bi sheet in room temperature. Nano Energy 2020, 67, 104283.
Crossref Google Scholar
[13]
Kim, J. Y.; Lee, H. J.; Grossman, J. C. Thermal transport in functionalized graphene. ACS Nano 2012, 6, 9050-9057.
Crossref Google Scholar
[14]
Shenogin, S.; Bodapati, A.; Xue, L.; Ozisik, R.; Keblinski, P. Effect of chemical functionalization on thermal transport of carbon nanotube composites. Appl. Phys. Lett. 2004, 85, 2229-2231.
Crossref Google Scholar
[15]
Mortazavi, B.; Makaremi, M.; Shahrokhi, M.; Raeisi, M.; Singh, C. V.; Rabczuk, T.; Pereira, L. F. C. Borophene hydride: A stiff 2D material with high thermal conductivity and attractive optical and electronic properties. Nanoscale 2018, 10, 3759-3768.
Crossref Google Scholar
[16]
Jiao, Y. L.; Ma, F. X.; Bell, J.; Bilic, A.; Du, A. J. Two-dimensional boron hydride sheets: High stability, massless dirac fermions, and excellent mechanical properties. Angew. Chem. 2016, 128, 10448-10451.
Crossref Google Scholar
[17]
Kresse, G.; Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 1996, 54, 11169-11186.
Crossref Google Scholar
[18]
Kresse, G.; Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 1999, 59, 1758-1775.
Crossref Google Scholar
[19]
Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77, 3865-3868.
Crossref Google Scholar
[20]
Nosé, S. A unified formulation of the constant temperature molecular dynamics methods. J. Chem. Phys. 1984, 81, 511-519.
Crossref Google Scholar
[21]
Chaput, L. Direct solution to the linearized phonon Boltzmann equation. Phys. Rev. Lett. 2013, 110, 265506.
Crossref Google Scholar
[22]
Baroni, S.; De Gironcoli, S.; Dal Corso, A.; Giannozzi, P. Phonons and related crystal properties from density-functional perturbation theory. Rev. Mod. Phys. 2001, 73, 515-562.
Crossref Google Scholar
[23]
Gonze, X.; Lee, C. Dynamical matrices, born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory. Phys. Rev. B 1997, 55, 10355-10368.
Crossref Google Scholar
[24]
Wu, L.; Carrete, J.; Katcho, N. A.; Mingo, N. ShengBTE: A solver of the Boltzmann transport equation for phonons. Comput. Phys. Commun. 2014, 185, 1747-1758.
Crossref Google Scholar
[25]
Wang, Y.; Wang, J. J.; Wang, W. Y.; Mei, Z. G.; Shang, S. L.; Chen, L. Q.; Liu, Z. K. A mixed-space approach to first-principles calculations of phonon frequencies for polar materials. J. Phys.: Condens. Matter 2010, 22, 202201.
Crossref Google Scholar
[26]
Silvi, B.; Savin, A. Classification of chemical bonds based on topological analysis of electron localization functions. Nature 1994, 371, 683-686.
Crossref Google Scholar
[27]
Lindsay, L.; Broido, D. A.; Mingo, N. Flexural phonons and thermal transport in graphene. Phys. Rev. B 2010, 82, 115427.
Crossref Google Scholar
[28]
Sevik, C. Assessment on lattice thermal properties of two-dimensional honeycomb structures: Graphene, h-BN, h-MoS2, and h-MoSe2. Phys. Rev. B 2014, 89, 035422.
Crossref Google Scholar
[29]
Abdullaev, N. A. Grüneisen parameters for layered crystals. Phys. Solid State 2001, 43, 727-731.
Crossref Google Scholar
[30]
Broido, D. A.; Lindsay, L.; Reinecke, T. L. Ab initio study of the unusual thermal transport properties of boron arsenide and related materials. Phys. Rev. B 2013, 88, 214303.
Crossref Google Scholar
Nano Research
Volume 13 Issue 4,
April 2020
Pages 1171-1177
DOI: 10.1007/s12274-020-2767-z
Cite this article:
Li T, Nie G, Sun Q. Highly sensitive tuning of lattice thermal conductivity of graphene-like borophene by fluorination and chlorination. Nano Research, 2020, 13(4): 1171-1177. https://doi.org/10.1007/s12274-020-2767-z
Topics:
ChlorinationCrystal latticesDensity functional theoryGrapheneLattice theoryPhotons

731

Views

11

Crossref

N/A

Web of Science

11

Scopus

2

CSCD

Altmetrics
Received: 19 January 2020
Revised: 04 March 2020
Accepted: 21 March 2020
Published: 14 April 2020
© Tsinghua University Press and Springer-Verlag GmbH Germany, part of Springer Nature 2020
Return