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 ni...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.展开更多
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)+1 种基金the State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body at Hunan University(No.52175011)RWTH Aachen University under project bund0011。
文摘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.
