Strongly tunable anisotropic thermal transport in MoS2 by strain and lithium intercalation: first-principles calculations

Chen, Shunda; Sood, Aditya; Pop, Eric; Goodson, Kenneth E.; Donadio, Davide

doi:10.1088/2053-1583/ab0715

Title: Strongly tunable anisotropic thermal transport in MoS₂ by strain and lithium intercalation: first-principles calculations

Abstract

The possibility of tuning the vibrational properties and the thermal conductivity of layered van der Waals materials either chemically or mechanically paves the way to significant advances in nanoscale heat management. Using first-principles calculations we investigate the modulation of heat transport in MoS₂ by lithium intercalation and cross-plane strain. Here, we find that both the in-plane and cross-plane thermal conductivity (κ_τ,κ_z) of MoS₂ are extremely sensitive to both strain and electrochemical intercalation. Combining lithium intercalation and strain, the in-plane and cross-plane thermal conductivity can be tuned over one and two orders of magnitude, respectively. Furthermore, since and respond in different ways to intercalation and strain, the thermal conductivity anisotropy can be modulated by two orders of magnitude. The underlying mechanisms for such large tunability of the anisotropic thermal conductivity of MoS₂ are explored by computing and analyzing the dispersion relations, group velocities, relaxation times and mean free paths of phonons. Since both intercalation and strain can be applied reversibly, their stark effect on thermal conductivity can be exploited to design novel phononic devices, as well as for thermal management in MoS₂-based electronic and optoelectronic systems.

Authors:

^[1];

^[2];

^[3]; Goodson, Kenneth E. ^[3];

^[1]

Univ. of California, Davis, CA (United States)
Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
Stanford Univ., Stanford, CA (United States)

Publication Date:: Fri Mar 15 00:00:00 EDT 2019

Research Org.:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1527105

Grant/Contract Number:: AC02-76SF00515; 1542883

Resource Type:: Accepted Manuscript

Journal Name:: 2D Materials

Additional Journal Information:: Journal Volume: 6; Journal Issue: 2; Journal ID: ISSN 2053-1583

Publisher:: IOP Publishing

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; thermal conductivity; intercalation; molybdenum disulphide; strain

Citation Formats


                    Chen, Shunda, Sood, Aditya, Pop, Eric, Goodson, Kenneth E., and Donadio, Davide. Strongly tunable anisotropic thermal transport in MoS2 by strain and lithium intercalation: first-principles calculations.  United States: N. p., 2019. 
Web.  doi:10.1088/2053-1583/ab0715.

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                    Chen, Shunda, Sood, Aditya, Pop, Eric, Goodson, Kenneth E., & Donadio, Davide. Strongly tunable anisotropic thermal transport in MoS2 by strain and lithium intercalation: first-principles calculations.  United States.  https://doi.org/10.1088/2053-1583/ab0715

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                    Chen, Shunda, Sood, Aditya, Pop, Eric, Goodson, Kenneth E., and Donadio, Davide. Fri .  
"Strongly tunable anisotropic thermal transport in MoS2 by strain and lithium intercalation: first-principles calculations".  United States.  https://doi.org/10.1088/2053-1583/ab0715.  https://www.osti.gov/servlets/purl/1527105.

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@article{osti_1527105,

  title        = {Strongly tunable anisotropic thermal transport in MoS2 by strain and lithium intercalation: first-principles calculations},

  author       = {Chen, Shunda and Sood, Aditya and Pop, Eric and Goodson, Kenneth E. and Donadio, Davide},

  abstractNote = {The possibility of tuning the vibrational properties and the thermal conductivity of layered van der Waals materials either chemically or mechanically paves the way to significant advances in nanoscale heat management. Using first-principles calculations we investigate the modulation of heat transport in MoS2 by lithium intercalation and cross-plane strain. Here, we find that both the in-plane and cross-plane thermal conductivity (κτ,κz) of MoS2 are extremely sensitive to both strain and electrochemical intercalation. Combining lithium intercalation and strain, the in-plane and cross-plane thermal conductivity can be tuned over one and two orders of magnitude, respectively. Furthermore, since and respond in different ways to intercalation and strain, the thermal conductivity anisotropy can be modulated by two orders of magnitude. The underlying mechanisms for such large tunability of the anisotropic thermal conductivity of MoS2 are explored by computing and analyzing the dispersion relations, group velocities, relaxation times and mean free paths of phonons. Since both intercalation and strain can be applied reversibly, their stark effect on thermal conductivity can be exploited to design novel phononic devices, as well as for thermal management in MoS2-based electronic and optoelectronic systems.},

  doi          = {10.1088/2053-1583/ab0715},

  journal      = {2D Materials},

  number       = 2,

  volume       = 6,

  place        = {United States},

  year         = {Fri Mar 15 00:00:00 EDT 2019},

  month        = {Fri Mar 15 00:00:00 EDT 2019}

}

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Advanced capabilities for materials modelling with Quantum ESPRESSO
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Unknown, (:Unkn)
My University
DOI: 10.34944/dspace/4844

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DOI: 10.48550/arxiv.1211.4311

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arXiv
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An exchange functional that tests the robustness of the plasmon description of the van der Waals density functional
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Berland, Kristian; Hyldgaard, Per
arXiv
DOI: 10.48550/arxiv.1309.1756

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Works referencing / citing this record:

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Physical Review Materials, Vol. 3, Issue 10
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Title: Strongly tunable anisotropic thermal transport in MoS2 by strain and lithium intercalation: first-principles calculations

Abstract

Citation Formats

The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets journal, April 2013

Electronics and optoelectronics of two-dimensional transition metal dichalcogenides journal, November 2012

Progress, Challenges, and Opportunities in Two-Dimensional Materials Beyond Graphene journal, March 2013

van der Waals Layered Materials: Opportunities and Challenges journal, October 2016

Emerging Photoluminescence in Monolayer MoS2 journal, April 2010

Electroluminescence in Single Layer MoS2 journal, March 2013

MoS 2 Nanosheet Phototransistors with Thickness-Modulated Optical Energy Gap journal, June 2012

Single-Layer MoS2 Phototransistors journal, December 2011

Monolayer MoS2 Heterojunction Solar Cells journal, July 2014

Highly Flexible MoS 2 Thin-Film Transistors with Ion Gel Dielectrics journal, July 2012

High-Performance, Highly Bendable MoS 2 Transistors with High-K Dielectrics for Flexible Low-Power Systems journal, May 2013

Few-layer molybdenum disulfide transistors and circuits for high-speed flexible electronics journal, October 2014

Flexible n-type thermoelectric materials by organic intercalation of layered transition metal dichalcogenide TiS2 journal, April 2015

Li Intercalation in MoS 2 : In Situ Observation of Its Dynamics and Tuning Optical and Electrical Properties journal, September 2015

Interlayer-expanded MoS 2 journal, March 2017

Energy dissipation and transport in nanoscale devices journal, March 2010

Temperature-Dependent Raman Studies and Thermal Conductivity of Few-Layer MoS 2 journal, April 2013

Thermal Conductivity of Monolayer Molybdenum Disulfide Obtained from Temperature-Dependent Raman Spectroscopy journal, December 2013

Basal-plane thermal conductivity of few-layer molybdenum disulfide journal, May 2014

Measurement of the anisotropic thermal conductivity of molybdenum disulfide by the time-resolved magneto-optic Kerr effect journal, December 2014

Measurement of Lateral and Interfacial Thermal Conductivity of Single- and Bilayer MoS 2 and MoSe 2 Using Refined Optothermal Raman Technique journal, November 2015

Thickness-dependent in-plane thermal conductivity of suspended MoS 2 grown by chemical vapor deposition journal, January 2017

Time-domain thermoreflectance (TDTR) measurements of anisotropic thermal conductivity using a variable spot size approach journal, July 2017

Thermal anisotropy in nano-crystalline MoS 2 thin films journal, January 2014

Electrochemically tunable thermal conductivity of lithium cobalt oxide journal, June 2014

Tuning thermal conductivity in molybdenum disulfide by electrochemical intercalation journal, October 2016

An electrochemical thermal transistor journal, October 2018

Thermal conductivity of bulk and monolayer MoS 2 journal, February 2016

Layer thickness-dependent phonon properties and thermal conductivity of MoS 2 journal, February 2016

Thermal transport in van der Waals solids from first-principles calculations journal, September 2016

MD simulations of molybdenum disulphide (MoS2): Force-field parameterization and thermal transport behavior journal, March 2010

Phonon thermal conductivity of monolayer MoS 2 sheet and nanoribbons journal, September 2013

Molecular dynamics simulations of single-layer molybdenum disulphide (MoS 2 ): Stillinger-Weber parametrization, mechanical properties, and thermal conductivity journal, August 2013

Phonon thermal conductivity of monolayer MoS 2 : A comparison with single layer graphene journal, September 2014

In-plane and cross-plane thermal conductivities of molybdenum disulfide journal, January 2015

Thermal transport in MoS 2 from molecular dynamics using different empirical potentials journal, February 2019

Nanoscale thermal transport. II. 2003–2012 journal, March 2014

Physical and chemical tuning of two-dimensional transition metal dichalcogenides journal, January 2015

Ultralow Thermal Conductivity in Disordered, Layered WSe2 Crystals journal, January 2007

In-plane thermal conductivity of disordered layered WSe2 and (W)x(WSe2)y superlattice films journal, October 2007

Anisotropy of the Thermal Conductivity in GaAs/AlAs Superlattices journal, August 2013

Anisotropic in-plane thermal conductivity observed in few-layer black phosphorus journal, October 2015

Strongly Anisotropic Thermal Conductivity of Free-Standing Reduced Graphene Oxide Films Annealed at High Temperature journal, June 2015

Anisotropy Enhancement of Thermal Energy Transport in Supported Black Phosphorene journal, June 2016

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Ionic Intercalation in Two-Dimensional van der Waals Materials: In Situ Characterization and Electrochemical Control of the Anisotropic Thermal Conductivity of Black Phosphorus journal, February 2017

van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions journal, May 2014

Intrinsic lattice thermal conductivity of semiconductors from first principles journal, December 2007

Ab initio theory of the lattice thermal conductivity in diamond journal, September 2009

Intrinsic phonon relaxation times from first-principles studies of the thermal conductivities of Si and Ge journal, February 2010

Ab initio variational approach for evaluating lattice thermal conductivity journal, July 2013

Role of Disorder and Anharmonicity in the Thermal Conductivity of Silicon-Germanium Alloys: A First-Principles Study journal, January 2011

Thermal Conductivity and Large Isotope Effect in GaN from First Principles journal, August 2012

First-Principles Determination of Ultrahigh Thermal Conductivity of Boron Arsenide: A Competitor for Diamond? journal, July 2013

Acoustic Phonon Lifetimes and Thermal Transport in Free-Standing and Strained Graphene journal, May 2012

Thermal Conductivity of Graphene and Graphite: Collective Excitations and Mean Free Paths journal, October 2014

Highly anisotropic thermal conductivity of arsenene: An ab initio study journal, February 2016

Isotope scattering of dispersive phonons in Ge journal, January 1983

Isotopic compositions of the elements 2009 (IUPAC Technical Report) journal, January 2011

Structure of nanocrystalline materials using atomic pair distribution function analysis: Study of LiMoS 2 journal, February 2002

Lithium intercalation in crystalline Li x MoS 2 journal, November 1989

Probing Anisotropic Thermal Conductivity of Transition Metal Dichalcogenides MX 2 (M = Mo, W and X = S, Se) using Time-Domain Thermoreflectance journal, July 2017

Origin of the Phase Transition in Lithiated Molybdenum Disulfide journal, November 2014

Alkali metal intercalates of molybdenum disulfide journal, January 1973

Structural destabilization induced by lithium intercalation in MoS 2 and related compounds journal, January 1983

Synergetic theoretical and experimental structure determination of nanocrystalline materials: study of LiMoS2 journal, November 2003

Stability of polyatomic molecules in degenerate electronic states - I—Orbital degeneracy journal, July 1937

Poisson's ratio and modern materials journal, October 2011

Negative poisson’s ratio in single-layer black phosphorus journal, August 2014

Poisson's ratio in layered two-dimensional crystals journal, February 2016

Manipulating the Thermal Conductivity of Monolayer MoS 2 via Lattice Defect and Strain Engineering journal, June 2015

Lattice thermal conductivity in cubic silicon carbide journal, November 2002

Thermal conductivity of bulk and nanowire Mg 2 Si x Sn 1 − x alloys from first principles journal, November 2012

ShengBTE: A solver of the Boltzmann transport equation for phonons journal, June 2014

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Title: Strongly tunable anisotropic thermal transport in MoS₂ by strain and lithium intercalation: first-principles calculations

The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets
journal, April 2013

Electronics and optoelectronics of two-dimensional transition metal dichalcogenides
journal, November 2012

Progress, Challenges, and Opportunities in Two-Dimensional Materials Beyond Graphene
journal, March 2013

van der Waals Layered Materials: Opportunities and Challenges
journal, October 2016

Emerging Photoluminescence in Monolayer MoS₂
journal, April 2010

Electroluminescence in Single Layer MoS₂
journal, March 2013

MoS ₂ Nanosheet Phototransistors with Thickness-Modulated Optical Energy Gap
journal, June 2012

Single-Layer MoS₂ Phototransistors
journal, December 2011

Monolayer MoS₂ Heterojunction Solar Cells
journal, July 2014

Highly Flexible MoS ₂ Thin-Film Transistors with Ion Gel Dielectrics
journal, July 2012

High-Performance, Highly Bendable MoS ₂ Transistors with High-K Dielectrics for Flexible Low-Power Systems
journal, May 2013

Few-layer molybdenum disulfide transistors and circuits for high-speed flexible electronics
journal, October 2014

Flexible n-type thermoelectric materials by organic intercalation of layered transition metal dichalcogenide TiS2
journal, April 2015

Li Intercalation in MoS ₂ : In Situ Observation of Its Dynamics and Tuning Optical and Electrical Properties
journal, September 2015

Interlayer-expanded MoS 2
journal, March 2017

Energy dissipation and transport in nanoscale devices
journal, March 2010

Temperature-Dependent Raman Studies and Thermal Conductivity of Few-Layer MoS ₂
journal, April 2013

Thermal Conductivity of Monolayer Molybdenum Disulfide Obtained from Temperature-Dependent Raman Spectroscopy
journal, December 2013

Basal-plane thermal conductivity of few-layer molybdenum disulfide
journal, May 2014

Measurement of the anisotropic thermal conductivity of molybdenum disulfide by the time-resolved magneto-optic Kerr effect
journal, December 2014

Measurement of Lateral and Interfacial Thermal Conductivity of Single- and Bilayer MoS ₂ and MoSe ₂ Using Refined Optothermal Raman Technique
journal, November 2015

Thickness-dependent in-plane thermal conductivity of suspended MoS ₂ grown by chemical vapor deposition
journal, January 2017

Time-domain thermoreflectance (TDTR) measurements of anisotropic thermal conductivity using a variable spot size approach
journal, July 2017

Thermal anisotropy in nano-crystalline MoS 2 thin films
journal, January 2014

Electrochemically tunable thermal conductivity of lithium cobalt oxide
journal, June 2014

Tuning thermal conductivity in molybdenum disulfide by electrochemical intercalation
journal, October 2016

An electrochemical thermal transistor
journal, October 2018

Thermal conductivity of bulk and monolayer MoS ₂
journal, February 2016

Layer thickness-dependent phonon properties and thermal conductivity of MoS ₂
journal, February 2016

Thermal transport in van der Waals solids from first-principles calculations
journal, September 2016

MD simulations of molybdenum disulphide (MoS2): Force-field parameterization and thermal transport behavior
journal, March 2010

Phonon thermal conductivity of monolayer MoS ₂ sheet and nanoribbons
journal, September 2013

Molecular dynamics simulations of single-layer molybdenum disulphide (MoS ₂ ): Stillinger-Weber parametrization, mechanical properties, and thermal conductivity
journal, August 2013

Phonon thermal conductivity of monolayer MoS ₂ : A comparison with single layer graphene
journal, September 2014

In-plane and cross-plane thermal conductivities of molybdenum disulfide
journal, January 2015

Thermal transport in ${MoS}_{2}$ from molecular dynamics using different empirical potentials
journal, February 2019

Nanoscale thermal transport. II. 2003–2012
journal, March 2014

Physical and chemical tuning of two-dimensional transition metal dichalcogenides
journal, January 2015

Ultralow Thermal Conductivity in Disordered, Layered WSe₂ Crystals
journal, January 2007

In-plane thermal conductivity of disordered layered WSe2 and (W)x(WSe2)y superlattice films
journal, October 2007

Anisotropy of the Thermal Conductivity in GaAs/AlAs Superlattices
journal, August 2013

Anisotropic in-plane thermal conductivity observed in few-layer black phosphorus
journal, October 2015

Strongly Anisotropic Thermal Conductivity of Free-Standing Reduced Graphene Oxide Films Annealed at High Temperature
journal, June 2015

Anisotropy Enhancement of Thermal Energy Transport in Supported Black Phosphorene
journal, June 2016

Lattice Mismatch Dominant Yet Mechanically Tunable Thermal Conductivity in Bilayer Heterostructures
journal, April 2016

Ionic Intercalation in Two-Dimensional van der Waals Materials: In Situ Characterization and Electrochemical Control of the Anisotropic Thermal Conductivity of Black Phosphorus
journal, February 2017

van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions
journal, May 2014

Intrinsic lattice thermal conductivity of semiconductors from first principles
journal, December 2007

Ab initio theory of the lattice thermal conductivity in diamond
journal, September 2009

Intrinsic phonon relaxation times from first-principles studies of the thermal conductivities of Si and Ge
journal, February 2010

Ab initio variational approach for evaluating lattice thermal conductivity
journal, July 2013

Role of Disorder and Anharmonicity in the Thermal Conductivity of Silicon-Germanium Alloys: A First-Principles Study
journal, January 2011

Thermal Conductivity and Large Isotope Effect in GaN from First Principles
journal, August 2012

First-Principles Determination of Ultrahigh Thermal Conductivity of Boron Arsenide: A Competitor for Diamond?
journal, July 2013

Acoustic Phonon Lifetimes and Thermal Transport in Free-Standing and Strained Graphene
journal, May 2012

Thermal Conductivity of Graphene and Graphite: Collective Excitations and Mean Free Paths
journal, October 2014

Highly anisotropic thermal conductivity of arsenene: An ab initio study
journal, February 2016

Isotope scattering of dispersive phonons in Ge
journal, January 1983

Isotopic compositions of the elements 2009 (IUPAC Technical Report)
journal, January 2011

Structure of nanocrystalline materials using atomic pair distribution function analysis: Study of ${LiMoS}_{2}$
journal, February 2002

Lithium intercalation in crystalline Li _x MoS ₂
journal, November 1989

Probing Anisotropic Thermal Conductivity of Transition Metal Dichalcogenides MX ₂ (M = Mo, W and X = S, Se) using Time-Domain Thermoreflectance
journal, July 2017

Origin of the Phase Transition in Lithiated Molybdenum Disulfide
journal, November 2014

Alkali metal intercalates of molybdenum disulfide
journal, January 1973

Structural destabilization induced by lithium intercalation in MoS ₂ and related compounds
journal, January 1983

Synergetic theoretical and experimental structure determination of nanocrystalline materials: study of LiMoS2
journal, November 2003

Stability of polyatomic molecules in degenerate electronic states - I—Orbital degeneracy
journal, July 1937

Poisson's ratio and modern materials
journal, October 2011

Negative poisson’s ratio in single-layer black phosphorus
journal, August 2014

Poisson's ratio in layered two-dimensional crystals
journal, February 2016

Manipulating the Thermal Conductivity of Monolayer MoS ₂ via Lattice Defect and Strain Engineering
journal, June 2015

Lattice thermal conductivity in cubic silicon carbide
journal, November 2002

Thermal conductivity of bulk and nanowire Mg $_{2}$ Si $_{x}$ Sn $_{1 - x}$ alloys from first principles
journal, November 2012

ShengBTE: A solver of the Boltzmann transport equation for phonons
journal, June 2014

Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

Advanced capabilities for materials modelling with Quantum ESPRESSO
journal, October 2017

Relativistic separable dual-space Gaussian pseudopotentials from H to Rn
journal, August 1998

Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001