Ab Initio-Based Bond Order Potential to Investigate Low Thermal Conductivity of Stanene Nanostructures

Mathew J. Cherukara; Badri Narayanan; Alper Kinaci; Kiran Sasikumar; Stephen K. Gray; Maria K.Y. Chan; Subramanian K.R.S. Sankaranarayanan

doi:10.1021/acs.jpclett.6b01562

Ab Initio-Based Bond Order Potential to Investigate Low Thermal Conductivity of Stanene Nanostructures

Mathew J. Cherukara^*, Badri Narayanan, Alper Kinaci, Kiran Sasikumar, Stephen K. Gray, Maria K.Y. Chan, Subramanian K.R.S. Sankaranarayanan

^*Corresponding author for this work

MRC - Materials Research Center

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

88 Scopus citations

Abstract

We introduce a bond order potential (BOP) for stanene based on an ab initio derived training data set. The potential is optimized to accurately describe the energetics, as well as thermal and mechanical properties of a free-standing sheet, and used to study diverse nanostructures of stanene, including tubes and ribbons. As a representative case study, using the potential, we perform molecular dynamics simulations to study stanene's structure and temperature-dependent thermal conductivity. We find that the structure of stanene is highly rippled, far in excess of other 2-D materials (e.g., graphene), owing to its low in-plane stiffness (stanene: ∼ 25 N/m; graphene: ∼ 480 N/m). The extent of stanene's rippling also shows stronger temperature dependence compared to that in graphene. Furthermore, we find that stanene based nanostructures have significantly lower thermal conductivity compared to graphene based structures owing to their softness (i.e., low phonon group velocities) and high anharmonic response. Our newly developed BOP will facilitate the exploration of stanene based low dimensional heterostructures for thermoelectric and thermal management applications.

Original language	English (US)
Pages (from-to)	3752-3759
Number of pages	8
Journal	Journal of Physical Chemistry Letters
Volume	7
Issue number	19
DOIs	https://doi.org/10.1021/acs.jpclett.6b01562
State	Published - Oct 6 2016

Funding

This work was supported by Argonne LDRD 2015-149-R1 (Integrated Imaging, Modeling, and Analysis of Ultrafast Energy Transport in Nanomaterials). Use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. This work used the Extreme Science and Engineering Discovery Environment (XSEDE),60 which is supported by National Science Foundation grant number ACI-1053575. This research used resources of the National Energy Research Scientific computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.

ASJC Scopus subject areas

General Materials Science
Physical and Theoretical Chemistry

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10.1021/acs.jpclett.6b01562

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@article{bded021f9324407396a45d5dd288ed4b,

title = "Ab Initio-Based Bond Order Potential to Investigate Low Thermal Conductivity of Stanene Nanostructures",

abstract = "We introduce a bond order potential (BOP) for stanene based on an ab initio derived training data set. The potential is optimized to accurately describe the energetics, as well as thermal and mechanical properties of a free-standing sheet, and used to study diverse nanostructures of stanene, including tubes and ribbons. As a representative case study, using the potential, we perform molecular dynamics simulations to study stanene's structure and temperature-dependent thermal conductivity. We find that the structure of stanene is highly rippled, far in excess of other 2-D materials (e.g., graphene), owing to its low in-plane stiffness (stanene: ∼ 25 N/m; graphene: ∼ 480 N/m). The extent of stanene's rippling also shows stronger temperature dependence compared to that in graphene. Furthermore, we find that stanene based nanostructures have significantly lower thermal conductivity compared to graphene based structures owing to their softness (i.e., low phonon group velocities) and high anharmonic response. Our newly developed BOP will facilitate the exploration of stanene based low dimensional heterostructures for thermoelectric and thermal management applications.",

author = "Cherukara, {Mathew J.} and Badri Narayanan and Alper Kinaci and Kiran Sasikumar and Gray, {Stephen K.} and Chan, {Maria K.Y.} and Sankaranarayanan, {Subramanian K.R.S.}",

note = "Funding Information: This work was supported by Argonne LDRD 2015-149-R1 (Integrated Imaging, Modeling, and Analysis of Ultrafast Energy Transport in Nanomaterials). Use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. This work used the Extreme Science and Engineering Discovery Environment (XSEDE),60 which is supported by National Science Foundation grant number ACI-1053575. This research used resources of the National Energy Research Scientific computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. Publisher Copyright: {\textcopyright} 2016 American Chemical Society.",

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doi = "10.1021/acs.jpclett.6b01562",

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AU - Cherukara, Mathew J.

AU - Narayanan, Badri

AU - Kinaci, Alper

AU - Sasikumar, Kiran

AU - Gray, Stephen K.

AU - Chan, Maria K.Y.

AU - Sankaranarayanan, Subramanian K.R.S.

N1 - Funding Information: This work was supported by Argonne LDRD 2015-149-R1 (Integrated Imaging, Modeling, and Analysis of Ultrafast Energy Transport in Nanomaterials). Use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. This work used the Extreme Science and Engineering Discovery Environment (XSEDE),60 which is supported by National Science Foundation grant number ACI-1053575. This research used resources of the National Energy Research Scientific computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. Publisher Copyright: © 2016 American Chemical Society.

PY - 2016/10/6

Y1 - 2016/10/6

N2 - We introduce a bond order potential (BOP) for stanene based on an ab initio derived training data set. The potential is optimized to accurately describe the energetics, as well as thermal and mechanical properties of a free-standing sheet, and used to study diverse nanostructures of stanene, including tubes and ribbons. As a representative case study, using the potential, we perform molecular dynamics simulations to study stanene's structure and temperature-dependent thermal conductivity. We find that the structure of stanene is highly rippled, far in excess of other 2-D materials (e.g., graphene), owing to its low in-plane stiffness (stanene: ∼ 25 N/m; graphene: ∼ 480 N/m). The extent of stanene's rippling also shows stronger temperature dependence compared to that in graphene. Furthermore, we find that stanene based nanostructures have significantly lower thermal conductivity compared to graphene based structures owing to their softness (i.e., low phonon group velocities) and high anharmonic response. Our newly developed BOP will facilitate the exploration of stanene based low dimensional heterostructures for thermoelectric and thermal management applications.

AB - We introduce a bond order potential (BOP) for stanene based on an ab initio derived training data set. The potential is optimized to accurately describe the energetics, as well as thermal and mechanical properties of a free-standing sheet, and used to study diverse nanostructures of stanene, including tubes and ribbons. As a representative case study, using the potential, we perform molecular dynamics simulations to study stanene's structure and temperature-dependent thermal conductivity. We find that the structure of stanene is highly rippled, far in excess of other 2-D materials (e.g., graphene), owing to its low in-plane stiffness (stanene: ∼ 25 N/m; graphene: ∼ 480 N/m). The extent of stanene's rippling also shows stronger temperature dependence compared to that in graphene. Furthermore, we find that stanene based nanostructures have significantly lower thermal conductivity compared to graphene based structures owing to their softness (i.e., low phonon group velocities) and high anharmonic response. Our newly developed BOP will facilitate the exploration of stanene based low dimensional heterostructures for thermoelectric and thermal management applications.

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JF - Journal of Physical Chemistry Letters

IS - 19

ER -

Ab Initio-Based Bond Order Potential to Investigate Low Thermal Conductivity of Stanene Nanostructures

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