Activated Lone-Pair Electrons Lead to Low Lattice Thermal Conductivity: A Case Study of Boron Arsenide
Activated Lone-Pair Electrons Lead to Low Lattice Thermal Conductivity: A Case Study of Boron Arsenide
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激活的孤对电子导致低晶格热导率：砷化硼的案例研究
DOI：
10.1021/acs.jpclett.2c03255
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发表时间：
2022
期刊：
影响因子：
--
通讯作者：
Ming Hu
中科院分区：
文献类型：
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作者：
Guangzhao Qin;Jianhua Xu;Huimin Wang;Zhenzhen Qin;Ming Hu
降低热导率（κ）对于绝热、热电等许多应用具有重要意义。在这项研究中，我们提出了一种通过引入孤对电子或通过键纳米设计使孤对电子具有立体化学活性来实现低κ的有效方法。通过在三维立方砷化硼（c-BA）的（111）横截面处切割，在所得的二维石墨烯状BA（g-BA）中κ降低超过1个数量级。通过对比研究g-BAs、c-BAs、石墨烯和金刚石（c-BAs →g-BAs vs金刚石→石墨烯）的热输运性质和电子结构，分析了其激活孤对电子的机制。本研究中提出的实现低κ的方法和潜在机制将在很大程度上有利于先进热功能材料的设计，特别是在未来涉及能源应用的新型材料的研究中。
Reducing thermal conductivity (κ) is of great significance to lots of applications, such as thermal insulation, thermoelectrics, etc. In this study, we propose an effective approach for realizing low κ by introducing lone-pair electrons or making the lone-pair electrons stereochemically active through bond nanodesigning. By cutting at the (111) cross section of the three-dimensional cubic boron arsenide (c-BAs), the κ is lowered by more than 1 order of magnitude in the resultant two-dimensional graphene-like BAs (g-BAs). The underlying mechanism of activating lone-pair electrons is analyzed based on the comparative study on the thermal transport properties and electronic structures ofg-BAs,c-BAs, graphene, and diamond (c-BAs →g-BAs vs diamond → graphene). The proposed approach for realizing low κ and the underlying mechanism uncovered in this study would largely benefit the design of advanced thermal functional materials, especially in future research involving novel materials for energy applications.