Temperature-dependent phonon spectrum of transition metal dichalcogenides calculated from the spectral energy density: Lattice thermal conductivity as an application

doi:10.1103/PhysRevB.100.035402

Title: Temperature-dependent phonon spectrum of transition metal dichalcogenides calculated from the spectral energy density: Lattice thermal conductivity as an application

Authors:: Mobaraki, Arash; Sevik, Cem; Yapicioglu, Haluk; Çakır, Deniz; Gülseren, Oğuz

Publication Date:: 2019-07-02

Sponsoring Org.:: USDOE

OSTI Identifier:: 1546447

Grant/Contract Number:: AC02-06CH11357

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Name: Physical Review B Journal Volume: 100 Journal Issue: 3; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Mobaraki, Arash, Sevik, Cem, Yapicioglu, Haluk, Çakır, Deniz, and Gülseren, Oğuz. Temperature-dependent phonon spectrum of transition metal dichalcogenides calculated from the spectral energy density: Lattice thermal conductivity as an application.  United States: N. p., 2019. 
        Web.  doi:10.1103/PhysRevB.100.035402.

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                    Mobaraki, Arash, Sevik, Cem, Yapicioglu, Haluk, Çakır, Deniz, & Gülseren, Oğuz. Temperature-dependent phonon spectrum of transition metal dichalcogenides calculated from the spectral energy density: Lattice thermal conductivity as an application.  United States.  doi:10.1103/PhysRevB.100.035402.

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                    Mobaraki, Arash, Sevik, Cem, Yapicioglu, Haluk, Çakır, Deniz, and Gülseren, Oğuz. Tue .  
        "Temperature-dependent phonon spectrum of transition metal dichalcogenides calculated from the spectral energy density: Lattice thermal conductivity as an application".  United States.  doi:10.1103/PhysRevB.100.035402.

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@article{osti_1546447,

  title        = {Temperature-dependent phonon spectrum of transition metal dichalcogenides calculated from the spectral energy density: Lattice thermal conductivity as an application},

  author       = {Mobaraki, Arash and Sevik, Cem and Yapicioglu, Haluk and Çakır, Deniz and Gülseren, Oğuz},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.100.035402},

  journal      = {Physical Review B},

  number       = 3,

  volume       = 100,

  place        = {United States},

  year         = {2019},

  month        = {7}

}

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DOI: 10.1103/PhysRevB.100.035402

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Title: Temperature-dependent phonon spectrum of transition metal dichalcogenides calculated from the spectral energy density: Lattice thermal conductivity as an application

Citation Formats

A distinct correlation between the vibrational and thermal transport properties of group VA monolayer crystals journal, January 2018

Improved Callaway model for lattice thermal conductivity journal, October 2013

Assessment on lattice thermal properties of two-dimensional honeycomb structures: Graphene, h -BN, h -MoS 2 , and h -MoSe 2 journal, January 2014

First-Principles Determination of Ultralow Thermal Conductivity of monolayer WSe2 journal, October 2015

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

Electronic Structural Moiré Pattern Effects on MoS 2 /MoSe 2 2D Heterostructures journal, October 2013

Emerging Photoluminescence in Monolayer MoS2 journal, April 2010

Thermal conductivity and spectral phonon properties of freestanding and supported silicene journal, February 2015

High-Performance Molybdenum Disulfide Field-Effect Transistors with Spin Tunnel Contacts journal, December 2013

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal, March 1995

Two-Dimensional Nanosheets Produced by Liquid Exfoliation of Layered Materials journal, February 2011

Giant spin-orbit-induced spin splitting in two-dimensional transition-metal dichalcogenide semiconductors journal, October 2011

Lattice vibrational modes and phonon thermal conductivity of monolayer MoS 2 journal, January 2014

Direction dependent thermal conductivity of monolayer phosphorene: Parameterization of Stillinger-Weber potential and molecular dynamics study journal, June 2015

Anharmonicity and necessity of phonon eigenvectors in the phonon normal mode analysis journal, May 2015

Probing excitonic dark states in single-layer tungsten disulphide journal, August 2014

Theoretical study of thermoelectric properties of few-layer MoS2 and WSe2 journal, January 2014

First-principles analysis of lattice thermal conductivity in monolayer and bilayer graphene journal, July 2009

Computer simulation of local order in condensed phases of silicon journal, April 1985

Phonon properties of graphene derived from molecular dynamics simulations journal, August 2015

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

Effect of strong phonon–phonon coupling on the temperature dependent structural stability and frequency shift of 2D hexagonal boron nitride journal, January 2016

Practical Green’s function approach to the simulation of elastic semi-infinite solids journal, August 2006

Thermal conductivity of single-layer WSe 2 by a Stillinger–Weber potential journal, January 2017

Model for Lattice Thermal Conductivity at Low Temperatures journal, February 1959

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

Thermal conductivity and phonon linewidths of monolayer MoS 2 from first principles journal, December 2013

Thermoelectric performance of MX 2 (M = Mo,W; X = S,Se) monolayers journal, March 2013

Extraordinary Room-Temperature Photoluminescence in Triangular WS 2 Monolayers journal, December 2012

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

Markoff Random Processes and the Statistical Mechanics of Time‐Dependent Phenomena. II. Irreversible Processes in Fluids journal, March 1954

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

Coherent phonon transport in short-period two-dimensional superlattices of graphene and boron nitride journal, March 2016

Predicting phonon dispersion relations and lifetimes from the spectral energy density journal, February 2010

Phonon transport in single-layer transition metal dichalcogenides: A first-principles study journal, September 2014

Photonics and optoelectronics of 2D semiconductor transition metal dichalcogenides journal, March 2016

Two-dimensional semiconductor alloys: Monolayer Mo 1−x W x Se 2 journal, January 2014

Phonon thermal conduction in novel 2D materials journal, September 2016

Emerging Device Applications for Semiconducting Two-Dimensional Transition Metal Dichalcogenides journal, January 2014

Validation of inter-atomic potential for WS2 and WSe2 crystals through assessment of thermal transport properties journal, March 2018

Thermal conductivity determination of suspended mono- and bilayer WS2 by Raman spectroscopy journal, November 2014

Quantitative validation of the Boltzmann transport equation phonon thermal conductivity model under the single-mode relaxation time approximation journal, March 2004

Thermal conductivity of monolayer MoS 2 , MoSe 2 , and WS 2 : interplay of mass effect, interatomic bonding and anharmonicity journal, January 2016

Temperature dependent phonon frequency shift and structural stability of free-standing graphene: a spectral energy density analysis journal, August 2015

Thermal transport properties of MoS 2 and MoSe 2 monolayers journal, January 2016

Substrate-induced semiconductor-to-metal transition in monolayer WS 2 journal, December 2017

Thermoelectric Response of Bulk and Monolayer MoSe 2 and WSe 2 journal, February 2015

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

Phonon dispersion measured directly from molecular dynamics simulations journal, October 2011

Statistical-Mechanical Theory of Irreversible Processes. I. General Theory and Simple Applications to Magnetic and Conduction Problems journal, June 1957

MoS 2 nanoribbons as promising thermoelectric materials journal, September 2014

Effects of tensile strain and finite size on thermal conductivity in monolayer WSe 2 journal, January 2019

Anharmonicity of optic modes in monolayer MoS 2 journal, March 2016

Single-layer MoS2 transistors journal, January 2011

Role of Metal Contacts in Designing High-Performance Monolayer n-Type WSe 2 Field Effect Transistors journal, April 2013

Enhancing the Thermoelectric Properties of Layered Transition-Metal Dichalcogenides 2H-MQ 2 (M = Mo, W; Q = S, Se, Te) by Layer Mixing: Density Functional Investigation journal, August 2013

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

A distinct correlation between the vibrational and thermal transport properties of group VA monolayer crystals
journal, January 2018

Improved Callaway model for lattice thermal conductivity
journal, October 2013

Assessment on lattice thermal properties of two-dimensional honeycomb structures: Graphene, $h$ -BN, $h$ -MoS $_{2}$ , and $h$ -MoSe $_{2}$
journal, January 2014

First-Principles Determination of Ultralow Thermal Conductivity of monolayer WSe2
journal, October 2015

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

Electronic Structural Moiré Pattern Effects on MoS ₂ /MoSe ₂ 2D Heterostructures
journal, October 2013

Emerging Photoluminescence in Monolayer MoS₂
journal, April 2010

Thermal conductivity and spectral phonon properties of freestanding and supported silicene
journal, February 2015

High-Performance Molybdenum Disulfide Field-Effect Transistors with Spin Tunnel Contacts
journal, December 2013

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

Two-Dimensional Nanosheets Produced by Liquid Exfoliation of Layered Materials
journal, February 2011

Giant spin-orbit-induced spin splitting in two-dimensional transition-metal dichalcogenide semiconductors
journal, October 2011

Lattice vibrational modes and phonon thermal conductivity of monolayer MoS $_{2}$
journal, January 2014

Direction dependent thermal conductivity of monolayer phosphorene: Parameterization of Stillinger-Weber potential and molecular dynamics study
journal, June 2015

Anharmonicity and necessity of phonon eigenvectors in the phonon normal mode analysis
journal, May 2015

Probing excitonic dark states in single-layer tungsten disulphide
journal, August 2014

Theoretical study of thermoelectric properties of few-layer MoS2 and WSe2
journal, January 2014

First-principles analysis of lattice thermal conductivity in monolayer and bilayer graphene
journal, July 2009

Computer simulation of local order in condensed phases of silicon
journal, April 1985

Phonon properties of graphene derived from molecular dynamics simulations
journal, August 2015

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

Effect of strong phonon–phonon coupling on the temperature dependent structural stability and frequency shift of 2D hexagonal boron nitride
journal, January 2016

Practical Green’s function approach to the simulation of elastic semi-infinite solids
journal, August 2006

Thermal conductivity of single-layer WSe ₂ by a Stillinger–Weber potential
journal, January 2017

Model for Lattice Thermal Conductivity at Low Temperatures
journal, February 1959

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

Thermal conductivity and phonon linewidths of monolayer MoS ₂ from first principles
journal, December 2013

Thermoelectric performance of MX ₂ (M = Mo,W; X = S,Se) monolayers
journal, March 2013

Extraordinary Room-Temperature Photoluminescence in Triangular WS ₂ Monolayers
journal, December 2012

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

Markoff Random Processes and the Statistical Mechanics of Time‐Dependent Phenomena. II. Irreversible Processes in Fluids
journal, March 1954

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

Coherent phonon transport in short-period two-dimensional superlattices of graphene and boron nitride
journal, March 2016

Predicting phonon dispersion relations and lifetimes from the spectral energy density
journal, February 2010

Phonon transport in single-layer transition metal dichalcogenides: A first-principles study
journal, September 2014

Photonics and optoelectronics of 2D semiconductor transition metal dichalcogenides
journal, March 2016

Two-dimensional semiconductor alloys: Monolayer Mo _1−x W _x Se ₂
journal, January 2014

Phonon thermal conduction in novel 2D materials
journal, September 2016

Emerging Device Applications for Semiconducting Two-Dimensional Transition Metal Dichalcogenides
journal, January 2014

Validation of inter-atomic potential for WS2 and WSe2 crystals through assessment of thermal transport properties
journal, March 2018

Thermal conductivity determination of suspended mono- and bilayer WS2 by Raman spectroscopy
journal, November 2014

Quantitative validation of the Boltzmann transport equation phonon thermal conductivity model under the single-mode relaxation time approximation
journal, March 2004

Thermal conductivity of monolayer MoS ₂ , MoSe ₂ , and WS ₂ : interplay of mass effect, interatomic bonding and anharmonicity
journal, January 2016

Temperature dependent phonon frequency shift and structural stability of free-standing graphene: a spectral energy density analysis
journal, August 2015

Thermal transport properties of MoS ₂ and MoSe ₂ monolayers
journal, January 2016

Substrate-induced semiconductor-to-metal transition in monolayer ${WS}_{2}$
journal, December 2017

Thermoelectric Response of Bulk and Monolayer MoSe ₂ and WSe ₂
journal, February 2015

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

Phonon dispersion measured directly from molecular dynamics simulations
journal, October 2011

Statistical-Mechanical Theory of Irreversible Processes. I. General Theory and Simple Applications to Magnetic and Conduction Problems
journal, June 1957

MoS ₂ nanoribbons as promising thermoelectric materials
journal, September 2014

Effects of tensile strain and finite size on thermal conductivity in monolayer WSe ₂
journal, January 2019

Anharmonicity of optic modes in monolayer MoS ₂
journal, March 2016

Single-layer MoS₂ transistors
journal, January 2011

Role of Metal Contacts in Designing High-Performance Monolayer n-Type WSe ₂ Field Effect Transistors
journal, April 2013

Enhancing the Thermoelectric Properties of Layered Transition-Metal Dichalcogenides 2H-MQ ₂ (M = Mo, W; Q = S, Se, Te) by Layer Mixing: Density Functional Investigation
journal, August 2013

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