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 

机构地区：[1]State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body,College of Mechanical and Vehicle Engineering,Hunan University,Changsha,410082,China [2]Institute of Materials Science,Technical University of Darmstadt,Darmstadt,64287,Germany [3]Hunan Key Laboratory for Micro-Nano Energy Materials&Device and School of Physics and Optoelectronics,Xiangtan University,Xiangtan,411105,China

出　　处：《Rare Metals》2023年第1期210-221,共12页稀有金属（英文版）

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。

摘　　要：The design of novel devices with specific technical interests through modulating structural properties and bonding characteristics promotes the vigorous development of materials informatics.Boron arsenide and boron nitride,as remarkably high thermal conductivity(κ)materials,are unfavorable for thermal insulation applications as well as thermoelectric devices.In 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 far.The ultra-lowκis attributed to the synergy effect of electronics(lone-pair electrons)and geometry(buckling structures)on thermal transport.The discovery of the ultralowκof boron nitride and boron arsenide systems can well fill the gaps in applications of thermal insulation and thermoelectric devices.

关 键 词：Boron arsenide Boron nitride Thermal conductivity Component reconstruction 

分 类 号：TG146.4[一般工业技术—材料科学与工程]