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First-principles calculations of the ultralow thermal conductivity in two-dimensional group-IV selenides

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Through first-principles calculations, we report on the phonon-limited transport properties of two-dimensional (2D) hexagonal MSe (M = Ge, Sn, and Pb) compounds, which can be seen as a new family… Click to show full abstract

Through first-principles calculations, we report on the phonon-limited transport properties of two-dimensional (2D) hexagonal MSe (M = Ge, Sn, and Pb) compounds, which can be seen as a new family of 2D group-IV selenides established by the isovalent substitutions of germanium and tellurium in layered Ge-4 Se-3 Te phase [Angew. Chem. Inter. Edit. 56 10204 (2017)]. We find that 2D PbSe exhibits low values of sound velocity (800-2030 m/s), large Gruneisen parameters (similar to 1.93), low-lying optical modes (similar to 20.02 cm(-1)), and strong optical-acoustic phonon coupling. These intrinsic properties mainly stem from strong phonon anharmonicity, which greatly suppress the phonon transport and therefore give rise to an ultralow thermal conductivity (similar to 0.26 W m(-1) K-1) for 2D PbSe at room temperature. Our studies may offer perspectives for applications of thermoelectricity and motivate further experimental efforts to synthesize MSe compounds.

Keywords: group selenides; two dimensional; thermal conductivity; ultralow thermal; principles calculations; first principles

Journal Title: Physical Review B
Year Published: 2018

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