期刊
PHYSICAL REVIEW B
卷 98, 期 23, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.98.235426
关键词
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资金
- National Natural Science Foundation of China [11675195, 11675255, 11634008]
- National Key Basic Research Program [2017YFA0403700]
- Guangdong Provincial Department of Science and Technology [2018A0303100013]
- China Postdoctoral Science Foundation [2018M641477]
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.
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