Ultralow Thermal Conductivity in Cs?Sb?Se Compounds [electronic resource] : Lattice Instability versus Lone-Pair Electrons

• Ngôn ngữ: eng
• Ký hiệu phân loại: 621.3 Electrical, magnetic, optical, communications, computer engineering; electronics, lighting
• Thông tin xuất bản: Washington, D.C. : Oak Ridge, Tenn. : United States. Dept. of Energy. Office of Science ; Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy, 2020
• Mô tả vật lý: Size: p. 8906-8913 : , digital, PDF file.
• Bộ sưu tập: Metadata
• ID: 255584
• Chủ đề: 1. 04 oil shales and tar sands; 2. 30 direct energy conversion; 3. Energy levels; 4. Lattices; 5. Optics; 6. Phonons; 7. Scattering; 8. Thermal conductivity

Tóm tắt

Lone-pair electrons (LPE) are known to lead to large anharmonicity in materials and thus to low lattice thermal conductivity (k). Materials with LPE typically have lower k than those with similar compositions but without LPE. In this study, we investigate thermal transport properties in Cs-Sb-Se ternary compounds by first principles methods and show that LPE do not necessarily guarantee the lowest k.