Bournonite PbCuSbS3: Stereochemically Active Lone-Pair Electrons that Induce Low Thermal Conductivity
Bournonite PbCuSbS3: Stereochemically Active Lone-Pair Electrons that Induce Low Thermal Conductivity
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DOI：
10.1002/cphc.201500476
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发表时间：
2015-10-26
期刊：
影响因子：
2.9
通讯作者：
Woods, Lilia M.
中科院分区：
文献类型：
--
作者：
Dong, Yongkwan;Khabibullin, Artem R.;Woods, Lilia M.
了解特定材料的结构特征和键合，以及这些特征赋予其物理特性的特性，对于寻找具有技术意义的新系统至关重要。对于一些相关的应用，低导热率材料的设计或发现是非常重要的。我们报告的合成，晶体结构，热导率，和电子结构计算的一个这样的材料，PbCuSbS3。我们的分析是在与Sb2S3，从PbCuSbS3可以通过阳离子取代衍生的比较研究。PbCuSbS3的低热导率是由Pb和Sb原子的立体化学活性孤对s（2）电子和它们的显着排斥相互作用的扭曲环境解释的。我们的调查表明，相变存储器，热屏障，热整流和热电应用，以及其他功能，有目的地寻求低热导率的材料的设计的一般方法。
An understanding of the structural features and bonding of a particular material, and the properties these features impart on its physical characteristics, is essential in the search for new systems that are of technological interest. For several relevant applications, the design or discovery of low thermal conductivity materials is of great importance. We report on the synthesis, crystal structure, thermal conductivity, and electronic-structure calculations of one such material, PbCuSbS3. Our analysis is presented in terms of a comparative study with Sb2S3, from which PbCuSbS3 can be derived through cation substitution. The measured low thermal conductivity of PbCuSbS3 is explained by the distortive environment of the Pb and Sb atoms from the stereochemically active lone-pair s(2) electrons and their pronounced repulsive interaction. Our investigation suggests a general approach for the design of materials for phase-change-memory, thermal-barrier, thermal-rectification and thermoelectric applications, as well as other functions for which low thermal conductivity is purposefully sought.