Realizing ultra-low thermal conductivity by strong synergy of asymmetric geometry and electronic structure in boron nitride and arsenide

作     者：Lin-Feng Yu Jin-Yuan Xu Chen Shen E.Zhou Jing Wu Hong-Bin Zhang Xiong Zheng Hui-Min Wang Guang-Zhao Qin Lin-Feng Yu;Jin-Yuan Xu;Chen Shen;E.Zhou;Jing Wu;Hong-Bin Zhang;Xiong Zheng;Hui-Min Wang;Guang-Zhao Qin

作者机构：State Key Laboratory of Advanced Design and Manufacturing for Vehicle BodyCollege of Mechanical and Vehicle EngineeringHunan UniversityChangsha410082China Institute of Materials ScienceTechnical University of DarmstadtDarmstadt64287Germany Hunan Key Laboratory for Micro-Nano Energy Materials&Device and School of Physics and OptoelectronicsXiangtan UniversityXiangtan411105China 

出 版 物：《Rare Metals》 (稀有金属（英文版）)

年 卷 期：2023年第42卷第1期

页      面：210-221页

核心收录：

学科分类：08[工学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：financially supported by the National Natural Science Foundation of China(Nos.52006057,52006059 and 51906097) the Fundamental Research Funds for the Central Universities(Nos.531119200237 and 541109010001531118010490) the State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body at Hunan University(No.52175011) RWTH Aachen University under project bund0011 

主　　题：Boron arsenide Boron nitride Thermal conductivity Component reconstruction 

摘      要：The design of novel devices with specific technical interests through modulating structural properties and bonding characteristics promotes the vigorous development of materials *** arsenide and boron nitride,as remarkably high thermal conductivity(κ)materials,are unfavorable for thermal insulation applications as well as thermoelectric *** this study,based on first-principles calculations,we identify a group of novel borides with ultra-lowκ,i.e.,g-B_(3)X_(5)(X=N,P,and As).Theκof g-B_(3)N_(5),g-B_(3)P_(5),and g-B_(3)As_(5)are 21.08,2.50,and 1.85 W·m^(-1)·K^(-1),respectively,which are boron nitride and boron arsenide systems with the lowestκreported so *** ultra-lowκis attributed to the synergy effect of electronics(lone-pair electrons)and geometry(buckling structures)on thermal *** discovery of the ultralowκof boron nitride and boron arsenide systems can well fill the gaps in applications of thermal insulation and thermoelectric devices.