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First-principles ca...
First-principles calculations of the ultralow thermal conductivity in two-dimensional group-IV selenides
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- Liu, Peng-Fei (författare)
- Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China;Dongguan Neutron Sci Ctr, Dongguan 523803, Peoples R China;Shanxi Univ, Collaborat Innovat Ctr Extreme Opt, Taiyuan 030006, Shanxi, Peoples R China
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- Bo, Tao (författare)
- Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China;Dongguan Neutron Sci Ctr, Dongguan 523803, Peoples R China
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- Xu, Juping (författare)
- Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China;Dongguan Neutron Sci Ctr, Dongguan 523803, Peoples R China
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- Yin, Wen (författare)
- Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China;Dongguan Neutron Sci Ctr, Dongguan 523803, Peoples R China
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- Zhang, Junrong (författare)
- Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China;Dongguan Neutron Sci Ctr, Dongguan 523803, Peoples R China
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- Wang, Fangwei (författare)
- Dongguan Neutron Sci Ctr, Dongguan 523803, Peoples R China;Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100080, Peoples R China
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- Eriksson, Olle, 1960- (författare)
- Uppsala universitet,Materialteori
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- Wang, Bao-Tian (författare)
- Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China;Dongguan Neutron Sci Ctr, Dongguan 523803, Peoples R China;Shanxi Univ, Collaborat Innovat Ctr Extreme Opt, Taiyuan 030006, Shanxi, Peoples R China
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(creator_code:org_t)
- AMER PHYSICAL SOC, 2018
- 2018
- Engelska.
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Ingår i: Physical Review B. - : AMER PHYSICAL SOC. - 2469-9950 .- 2469-9969. ; 98:23
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
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