气候变化领域集成服务门户(CCPortal): A material catalogue with glass-like thermal conductivity mediated by crystallographic occupancy for thermoelectric application

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DOI	10.1039/d1ee00738f
	A material catalogue with glass-like thermal conductivity mediated by crystallographic occupancy for thermoelectric application
	Liu Z.; Zhang W.; Gao W.; Mori T.
发表日期	2021
ISSN	17545692
起始页码	3579
结束页码	3587
卷号	14 期号:6
英文摘要	Discovering materials with intrinsically low lattice thermal conductivityκlatis an important route for achieving high thermoelectric performance. In reality, the conventional synthetic approach, however, relies on trial and error. Herein, we proposed a new crystallographic parameter, namely the site occupancy factor, as an effective indicator to identify a material catalogue with lowκlat. Taking Cu6Te3S, in which some Cu atoms show partial occupancy, as the representative sample, it was found that this compound exhibited ultralowκlatwith weak temperature dependence from 5 K to 350 K. The appearance of a boson peak and unusual two-level tunneling states in the heat capacity measurement revealed the low-lying optical modes and dynamic diffusion disorder, respectively. This glass-like thermal property in a crystalline material arose from the combination of the anharmonic and anisotropic vibration of the Cu atom, the ionic bond feature around the Cu atom, and the global weak bonding, confirmed by the calculated phonon dispersion, electron localization function, and potential energy curves. Utilizing the proposed indicator of partial occupancy, we searched in the Crystallography Open Database for further potential candidate materials with lowκlat. As a further test of the efficacy of this strategy, two unearthed compounds were synthesized and both were indeed found to exhibit very lowκlat, around 0.6 W m−1K−1at 300 K. Our work explored the close relationship between crystallography and thermal property in crystalline materials and revealed the impact of partial occupancy in complex lattice dynamics, opening up new avenues towards discovering materials with lowκlat © The Royal Society of Chemistry 2021.
英文关键词	Atoms; Copper; Crystal lattices; Crystallites; Crystallography; Glass; Glass bonding; Potential energy; Specific heat; Temperature distribution; Thermal conductivity; Thermoelectricity; Crystallographic parameters; Electron localization function; Heat capacity measurements; Potential energy curves; Representative sample; Temperature dependence; Thermoelectric application; Thermoelectric performance; Nanocrystalline materials; chemical bonding; crystallography; diffusion; electron; glass; heat capacity; lattice dynamics; performance assessment; potential energy; thermal conductivity; vibration; Indicator indicator
语种	英语
来源期刊	Energy & Environmental Science
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/190648
作者单位	WPI Center for Materials Nanoarchitectonics (WPI-MANA), National Institute for Materials Science (NIMS), Namiki 1-1, Tsukuba, 305-0044, Japan; Graduate School of Pure and Applied Sciences, University of Tsukuba, Tennodai 1-1-1, Tsukuba, 305-8671, Japan
推荐引用方式 GB/T 7714	Liu Z.,Zhang W.,Gao W.,et al. A material catalogue with glass-like thermal conductivity mediated by crystallographic occupancy for thermoelectric application[J],2021,14(6).
APA	Liu Z.,Zhang W.,Gao W.,&Mori T..(2021).A material catalogue with glass-like thermal conductivity mediated by crystallographic occupancy for thermoelectric application.Energy & Environmental Science,14(6).
MLA	Liu Z.,et al."A material catalogue with glass-like thermal conductivity mediated by crystallographic occupancy for thermoelectric application".Energy & Environmental Science 14.6(2021).