Physically founded phonon dispersions of few-layer materials and the case of borophene

Jesús Carrete; Wu Li; Lucas Lindsay; David A. Broido; Luis J. Gallego; Natalio Mingo

doi:10.1080/21663831.2016.1174163

Physically founded phonon dispersions of few-layer materials and the case of borophene

Jesús Carrete, Wu Li, Lucas Lindsay, David A. Broido, Luis J. Gallego, Natalio Mingo

Microstructural Evolution Modeling

Research output: Contribution to journal › Article › peer-review

238 Scopus citations

Abstract

By building physically sound interatomic force constants, we offer evidence of the universal presence of a quadratic phonon branch in all unstrained 2D materials, thus contradicting much of the existing literature. Through a reformulation of the interatomic force constants (IFCs) in terms of internal coordinates, we find that a delicate balance between the IFCs is responsible for this quadraticity. We use this approach to predict the thermal conductivity of Pmmn borophene, which is comparable to that of MoS₂, and displays a remarkable in-plane anisotropy. These qualities may enable the efficient heat management of borophene devices in potential nanoelectronic applications. IMPACT STATEMENT The newly found universality of quadratic dispersion will change the way 2D-material phonons are calculated. Predicted results for borophene shall become a fundamental reference for future research on this material.

Original language	English
Pages (from-to)	204-211
Number of pages	8
Journal	Materials Research Letters
Volume	4
Issue number	4
DOIs	https://doi.org/10.1080/21663831.2016.1174163
State	Published - Oct 1 2016

Funding

This work has been partly supported by the Air Force Office of Sponsored Research [grant number FA9550-15-1-0187], the European Union's Horizon 2020 Research and Innovation Programme [grant number 645776 (ALMA)], ANR Carnot SIEVE, and the M-Era program through project ICETS. L.J.G. acknowledges the support provided by the Spanish Ministry of Economy and Competitiveness [Project FIS2012-33126] and by the Xunta de Galicia [AGRUP2015/11], in conjunction with the European Regional Development Fund (FEDER). L.L. acknowledges support from the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division for work done at ORNL. D.A.B. acknowledges support from the NSF EFRI 2-DARE program [grant number 1402949] and from ONR [grant number N00014-13-1-0234].

Keywords

2D
Borophene
Nanomaterials
Phonons
Thermal Transport

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10.1080/21663831.2016.1174163

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abstract = "By building physically sound interatomic force constants, we offer evidence of the universal presence of a quadratic phonon branch in all unstrained 2D materials, thus contradicting much of the existing literature. Through a reformulation of the interatomic force constants (IFCs) in terms of internal coordinates, we find that a delicate balance between the IFCs is responsible for this quadraticity. We use this approach to predict the thermal conductivity of Pmmn borophene, which is comparable to that of MoS2, and displays a remarkable in-plane anisotropy. These qualities may enable the efficient heat management of borophene devices in potential nanoelectronic applications. IMPACT STATEMENT The newly found universality of quadratic dispersion will change the way 2D-material phonons are calculated. Predicted results for borophene shall become a fundamental reference for future research on this material.",

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AU - Li, Wu

AU - Lindsay, Lucas

AU - Broido, David A.

AU - Gallego, Luis J.

AU - Mingo, Natalio

PY - 2016/10/1

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AB - By building physically sound interatomic force constants, we offer evidence of the universal presence of a quadratic phonon branch in all unstrained 2D materials, thus contradicting much of the existing literature. Through a reformulation of the interatomic force constants (IFCs) in terms of internal coordinates, we find that a delicate balance between the IFCs is responsible for this quadraticity. We use this approach to predict the thermal conductivity of Pmmn borophene, which is comparable to that of MoS2, and displays a remarkable in-plane anisotropy. These qualities may enable the efficient heat management of borophene devices in potential nanoelectronic applications. IMPACT STATEMENT The newly found universality of quadratic dispersion will change the way 2D-material phonons are calculated. Predicted results for borophene shall become a fundamental reference for future research on this material.

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Physically founded phonon dispersions of few-layer materials and the case of borophene

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