Distinct anharmonic characteristics of phonon-driven lattice thermal conductivity and thermal expansion in bulk MoSe<sub>2</sub> and WSe<sub>2</sub>

Gupta, Mayanak K.; Kumar, Sajan; Mittal, Ranjan; Mishra, Sanjay K.; Rols, Stephane; Delaire, Olivier; Thamizhavel, Arumugum; Sastry, P. U.; Chaplot, Samrath L.

doi:10.1039/d3ta03830k

J. Mater. Chem. A

2023

DOI: 10.1039/d3ta03830k

|View full text |Cite

Distinct anharmonic characteristics of phonon-driven lattice thermal conductivity and thermal expansion in bulk MoSe₂ and WSe₂

Mayanak K. Gupta,

Sajan Kumar,

Ranjan Mittal

et al.

Abstract: Using inelastic neutron scattering and X-ray diffraction measurements, together with ab-initio and machine-learned molecular dynamics simulations, we bring out the distinct nature of anharmonicity in the phonon spectra of MoSe2...

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2024

2025

Publication Types

Select...

Article5

Relationship

Self Cite0

Independent5

Authors

Journals

Cited by 11 publications

(1 citation statement)

References 84 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…However, the anharmonic effects are insignificant for phonon dispersions of bulk WSe 2 . 42 We thus estimate that anharmonic effects do not contribute significantly to the exciton−phonon scattering time.…”

mentioning

confidence: 80%

Phonon-Mediated Exciton Relaxation in Two-Dimensional Semiconductors: Selection Rules and Relaxation Pathways

Zhang,

Xie,

Wang

et al. 2024

J. Phys. Chem. Lett.

View full text Add to dashboard Cite

Exciton−phonon coupling (ExPC) is crucial for energy relaxation in semiconductors, yet the first-principles calculation of such coupling remains challenging, especially for two-dimensional (2D) systems. Here, an accurate method for calculating ExPC is developed and applied in exciton relaxation problems in monolayer WSe 2 . Considering the interplay between the exciton wave functions and electron−phonon coupling (EPC) matrix elements, we find that ExPC shows selection rules distinct from the ones of EPC. By employing the Wannier exciton model, we generalize these selection rules, which state that the angular quantum numbers of the exciton must match the winding numbers of the EPC matrix elements for the ExPC to be allowed. To verify our theory and method, we calculate intervalley exciton relaxation pathways, which agree well with a recent experiment. * sı Supporting InformationThe Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpclett.4c01433. Details of GW-BSE calculations, electron−phonon scattering, exciton−phonon scattering, and exciton scattering times (PDF)

show abstract

mentioning

confidence: 80%

Phonon-Mediated Exciton Relaxation in Two-Dimensional Semiconductors: Selection Rules and Relaxation Pathways

Zhang,

Xie,

Wang

et al. 2024

J. Phys. Chem. Lett.

View full text Add to dashboard Cite

show abstract

Generalizability of Graph Neural Network Force Fields for Predicting Solid‐State Properties

Mohanty,

Wang,

Cai

2025

Advcd Theory and Sims

View full text Add to dashboard Cite

Machine‐learned force fields (MLFFs) promise to offer a computationally efficient alternative to ab initio simulations for complex molecular systems. However, ensuring their generalizability beyond training data is crucial for their wide application in studying solid materials. This work investigates the ability of a graph neural network (GNN)‐based MLFF, trained on Lennard–Jones Argon, to describe solid‐state phenomena not explicitly included during training. The MLFF's performance is assessed in predicting phonon density of states (PDOS) for a perfect face‐centered cubic (FCC) crystal structure at both zero and finite temperatures. Additionally, vacancy migration rates and energy barriers are evaluated in an imperfect crystal using direct molecular dynamics (MD) simulations and the string method. Notably, vacancy configurations are absent from the training data. These results demonstrate the MLFF's capability to capture essential solid‐state properties with good agreement to reference data, even for unseen configurations. Data engineering strategies are further discussed to enhance the generalizability of MLFFs. The proposed set of benchmark tests and workflow for evaluating MLFF performance in describing perfect and imperfect crystals pave the way for reliable application of MLFFs in studying complex solid‐state materials.

show abstract

Impact of optical phonons on the thermal conductivity of monolayer WSe2 due to four-phonon scattering

Zhang,

Wang,

Jiang

et al. 2024

Materials Today Communications

View full text Add to dashboard Cite

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Distinct anharmonic characteristics of phonon-driven lattice thermal conductivity and thermal expansion in bulk MoSe₂ and WSe₂

Abstract: Using inelastic neutron scattering and X-ray diffraction measurements, together with ab-initio and machine-learned molecular dynamics simulations, we bring out the distinct nature of anharmonicity in the phonon spectra of MoSe2...

Cited by 11 publications

References 84 publications

Phonon-Mediated Exciton Relaxation in Two-Dimensional Semiconductors: Selection Rules and Relaxation Pathways

Phonon-Mediated Exciton Relaxation in Two-Dimensional Semiconductors: Selection Rules and Relaxation Pathways

Generalizability of Graph Neural Network Force Fields for Predicting Solid‐State Properties

Impact of optical phonons on the thermal conductivity of monolayer WSe2 due to four-phonon scattering

Contact Info

Product

Resources

About

Distinct anharmonic characteristics of phonon-driven lattice thermal conductivity and thermal expansion in bulk MoSe2 and WSe2

Abstract: Using inelastic neutron scattering and X-ray diffraction measurements, together with ab-initio and machine-learned molecular dynamics simulations, we bring out the distinct nature of anharmonicity in the phonon spectra of MoSe2...

Cited by 11 publications

References 84 publications

Phonon-Mediated Exciton Relaxation in Two-Dimensional Semiconductors: Selection Rules and Relaxation Pathways

Phonon-Mediated Exciton Relaxation in Two-Dimensional Semiconductors: Selection Rules and Relaxation Pathways

Generalizability of Graph Neural Network Force Fields for Predicting Solid‐State Properties

Impact of optical phonons on the thermal conductivity of monolayer WSe2 due to four-phonon scattering

Contact Info

Product

Resources

About

Distinct anharmonic characteristics of phonon-driven lattice thermal conductivity and thermal expansion in bulk MoSe₂ and WSe₂