{"title":"Study of the Lattice Thermal Conductivity of Janus In <sub>2</sub> Ge <sub>2</sub> S <sub>6</sub> and In <sub>2</sub> Ge <sub>2</sub> S <sub>3</sub> Se <sub>3</sub> Bilayers","authors":"Wei Ding, Yuhang Wang, Yifeng Tao","doi":"10.1080/07315171.2023.2238178","DOIUrl":null,"url":null,"abstract":"AbstractIn this paper, we investigate the lattice thermal conductivity of Janus In2Ge2S6 and In2Ge2S3Se3 bilayers by solving the phonon Boltzmann transport equation using first-principles calculations. We found that this is mainly due to the fact that the frequencies at which larger gaps appear in the intermediate and high frequency optical branches of In2Ge2S3Se3 are smaller than those of In2Ge2S6, which shifts the phonon dispersion curve of In2Ge2S3Se3 downward, which makes the overall phonon group velocity of In2Ge2S3Se3 material smaller than that of In2Ge2Se6 material, and also due to the fact that In2Ge2S3Se3 soft bending in the finite layer thickness coupling and the tight connection of the in-plane acoustic modes, resulting in increased phonon-phonon scattering processes, shorter phonon relaxation times, and larger Grüneisen parameters indicating a stronger anharmonic In2Ge2S3Se3 structure, all these factors combined lead to a lattice thermal conductivity of In2Ge2S3Se3 smaller than the lattice thermal conductivity of In2Ge2S6. At a temperature of 1000 K, the In2Ge2S3Se3 structure has a minimum lattice thermal conductivity of about 0.22 W/mK, and In2Ge2S6 has a minimum lattice thermal conductivity of about 0.4 W/mK. Our results suggest that Janus In2Ge2S6 and In2Ge2S3Se3 bilayers are potential for future thermal management of nanoelectronic devices and thermoelectric devices. two-dimensional materials.Keywords: Two-dimensional materialsFirst-principles calculationsLattice thermal conductivity Disclosure StatementNo potential conflict of interest was reported by the author(s).","PeriodicalId":50451,"journal":{"name":"Ferroelectrics Letters Section","volume":null,"pages":null},"PeriodicalIF":1.3000,"publicationDate":"2023-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Ferroelectrics Letters Section","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1080/07315171.2023.2238178","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
引用次数: 0
Abstract
AbstractIn this paper, we investigate the lattice thermal conductivity of Janus In2Ge2S6 and In2Ge2S3Se3 bilayers by solving the phonon Boltzmann transport equation using first-principles calculations. We found that this is mainly due to the fact that the frequencies at which larger gaps appear in the intermediate and high frequency optical branches of In2Ge2S3Se3 are smaller than those of In2Ge2S6, which shifts the phonon dispersion curve of In2Ge2S3Se3 downward, which makes the overall phonon group velocity of In2Ge2S3Se3 material smaller than that of In2Ge2Se6 material, and also due to the fact that In2Ge2S3Se3 soft bending in the finite layer thickness coupling and the tight connection of the in-plane acoustic modes, resulting in increased phonon-phonon scattering processes, shorter phonon relaxation times, and larger Grüneisen parameters indicating a stronger anharmonic In2Ge2S3Se3 structure, all these factors combined lead to a lattice thermal conductivity of In2Ge2S3Se3 smaller than the lattice thermal conductivity of In2Ge2S6. At a temperature of 1000 K, the In2Ge2S3Se3 structure has a minimum lattice thermal conductivity of about 0.22 W/mK, and In2Ge2S6 has a minimum lattice thermal conductivity of about 0.4 W/mK. Our results suggest that Janus In2Ge2S6 and In2Ge2S3Se3 bilayers are potential for future thermal management of nanoelectronic devices and thermoelectric devices. two-dimensional materials.Keywords: Two-dimensional materialsFirst-principles calculationsLattice thermal conductivity Disclosure StatementNo potential conflict of interest was reported by the author(s).
期刊介绍:
Ferroelectrics Letters is a separately published section of the international journal Ferroelectrics. Both sections publish theoretical, experimental and applied papers on ferroelectrics and related materials, including ferroelastics, ferroelectric ferromagnetics, electrooptics, piezoelectrics, pyroelectrics, nonlinear dielectrics, polymers and liquid crystals.
Ferroelectrics Letters permits the rapid publication of important, quality, short original papers on the theory, synthesis, properties and applications of ferroelectrics and related materials.