Cu3 BiS3:二维协调诱导出平面外的声子散射,使得超低导热率成为可能
Fei Jia1, Shuang Zhao1,2, Jing Wu3
1Center for Advanced Materials Research, Beijing Normal University, Zhuhai, Zhuhai, 519087, P. R. China.
Angewandte Chemie (International ed. in English)
|November 7, 2023
概括
我们发现了Cu3BiS3,一个独特的三元硫化物,由于2D [CuS3]协调,具有超低的导热率. 这种结构增强了声子散射,与CuBiS2.2相比,显著降低了导热率.
科学领域:
- 材料科学 材料科学 材料科学
- 固态物理 固态物理
- 无机化学 无机化学
背景情况:
- 发现具有低导热性的材料对于热管理应用至关重要.
- 了解固体中热传输的微观起源仍然是一个重大的科学挑战.
研究的目的:
- 报告一种新型的三元硫化物化合物,Cu3BiS3,具有非常低的导热率.
- 阐明了局部原子协调和声子散射机制之间的关系,这些机制负责降低导热率.
主要方法:
- 密度函数理论 (DFT) 的计算被用来分析音声频谱.
- 计算了格子的导热率 (κlat),并将Cu3BiS3和CuBiS2.2进行比较.
- 分析了原子协调环境和键长度.
主要成果:
- 在Cu3BiS3中,所有铜原子都具有独特的2D[CuS3]三角协调,与CuBiS2.2.中的四面体[CuS4]不同.
- 这种二维协调促进了有效的外平面声子散射,将最小振动频率降低到1.5 THz.
- Cu3BiS3实现了0.32 W/m·K的超低晶格导热率,比CuBiS2 (0.50 W/m·K) 降低了36%.
- 在Cu3BiS3.3中观察到一个大的格鲁尼森参数 (2.06).
结论:
- 在Cu3BiS3中的2D [CuS3]三角协调是实现超低导热的关键因素.
- 由特定的Cu协调驱动的平面外的声子散射,显著减少了热传输.
- 这项研究突出了控制局部原子结构的潜力,以设计材料的热特性.
更多相关视频
09:06Visualizing Uniaxial-strain Manipulation of Antiferromagnetic Domains in Fe1+YTe Using a Spin-polarized Scanning Tunneling Microscope
Published on: March 24, 2019
8.1K
04:51Comparison of Two Different Synthesis Methods of Single Crystals of Superconducting Uranium Ditelluride
Published on: July 8, 2021
2.8K
相关概念视频
02:33Lattice Centering and Coordination Number
9.6K
The structure of a crystalline solid, whether a metal or not, is best described by considering its simplest repeating unit, which is referred to as its unit cell. The unit cell consists of lattice points that represent the locations of atoms or ions. The entire structure then consists of this unit cell repeating in three dimensions. The three different types of unit cells present in the cubic lattice are illustrated in Figure 1.
Types of Unit Cells
Imagine taking a large number of identical...
Types of Unit Cells
Imagine taking a large number of identical...
9.6K
02:37Metallic Solids
18.4K
Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
18.4K
02:42Valence Bond Theory
8.6K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
8.6K
02:42Ionic Crystal Structures
14.4K
Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
14.4K
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
42.7K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
42.7K
02:58Crystal Field Theory - Octahedral Complexes
26.6K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
26.6K