Highly Anisotropic to Isotropic Nature and Ultralow Out-of-Plane Lattice Thermal Conductivity of Layered PbClF-Type Materials

Highly Anisotropic to Isotropic Nature and Ultralow Out-of-Plane Lattice Thermal Conductivity of Layered PbClF-Type Materials

Materials with an extreme lattice thermal conductivity (κl) are indispensable for thermal energy management applications. Layered materials provide an avenue for designing such functional materials due to their intrinsic bonding heterogeneity. Therefore, a microscopic understanding of the crystal st...

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Veröffentlicht in:Inorganic chemistry 2024-02, Vol.63 (8), p.3781-3794
Hauptverfasser: Rakesh Roshan, S. C., Yedukondalu, N., Rajaboina, Rakesh Kumar, Huang, Haw-Tyng, Ehm, Lars, Parise, John B.
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container_end_page 3794
container_issue 8
container_start_page 3781
container_title Inorganic chemistry
container_volume 63
creator Rakesh Roshan, S. C.
Yedukondalu, N.
Rajaboina, Rakesh Kumar
Huang, Haw-Tyng
Ehm, Lars
Parise, John B.
description Materials with an extreme lattice thermal conductivity (κl) are indispensable for thermal energy management applications. Layered materials provide an avenue for designing such functional materials due to their intrinsic bonding heterogeneity. Therefore, a microscopic understanding of the crystal structure, bonding, anharmonic lattice dynamics, and phonon transport properties is critically important for layered materials. Alkaline-earth halofluorides exhibit anisotropy from their layered crystal structure, which is strongly determined by axial bond(s), and it is attributed to the large axial ratio (c/a > 2) for CaBrF, CaIF, and SrIF, in which Br/I acts as a rattler, as evidenced from potential energy curves and phonon density of states. The low axial (c/a) ratio leads to relatively isotropic κl values in the BaXF (X = Cl, Br, I) series. MXF (M = Ca, Sr, Ba) compounds exhibit highly anisotropic (a large phonon transport anisotropy ratio of 10.95 for CaIF) to isotropic (a small phonon transport anisotropy ratio of 1.49 for BaBrF) κl values despite their iso-structure. Moreover, ultralow κl (
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Alkaline-earth halofluorides exhibit anisotropy from their layered crystal structure, which is strongly determined by axial bond(s), and it is attributed to the large axial ratio (c/a &gt; 2) for CaBrF, CaIF, and SrIF, in which Br/I acts as a rattler, as evidenced from potential energy curves and phonon density of states. The low axial (c/a) ratio leads to relatively isotropic κl values in the BaXF (X = Cl, Br, I) series. MXF (M = Ca, Sr, Ba) compounds exhibit highly anisotropic (a large phonon transport anisotropy ratio of 10.95 for CaIF) to isotropic (a small phonon transport anisotropy ratio of 1.49 for BaBrF) κl values despite their iso-structure. Moreover, ultralow κl (&lt;1 W/m K) values have been predicted for CaBrF, CaIF, and SrIF in the out-of-plane direction due to weak van der Waals (vdWs) bonding. 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Chem</addtitle><date>2024-02-26</date><risdate>2024</risdate><volume>63</volume><issue>8</issue><spage>3781</spage><epage>3794</epage><pages>3781-3794</pages><issn>0020-1669</issn><eissn>1520-510X</eissn><abstract>Materials with an extreme lattice thermal conductivity (κl) are indispensable for thermal energy management applications. Layered materials provide an avenue for designing such functional materials due to their intrinsic bonding heterogeneity. Therefore, a microscopic understanding of the crystal structure, bonding, anharmonic lattice dynamics, and phonon transport properties is critically important for layered materials. Alkaline-earth halofluorides exhibit anisotropy from their layered crystal structure, which is strongly determined by axial bond(s), and it is attributed to the large axial ratio (c/a &gt; 2) for CaBrF, CaIF, and SrIF, in which Br/I acts as a rattler, as evidenced from potential energy curves and phonon density of states. 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