氮化硼纳米带功能化碳纳米管的热自旋输运性质

Thermal spin transport properties in a hybrid structure of single-walled carbon nanotubes and zigzag-edge boron nitride nanoribbons

热自旋电子学器件结合了自旋电子学和热电子学各自的优点,对人类可持续发展具有重要作用.本文研究了锯齿形BN纳米带(ZBNRs)共价功能化碳纳米管(SWCNT)的电子结构,发现ZBNRs-B-(6,6)SWCNT为磁性半金属,nZBNRs-B-(6,6)SWCNT(n=2—8)为磁性金属;nZBNRs-N-(6,6)SWCNT(n=1—8)为双极化铁磁半导体;4ZBNRs-B-(4,4)SWCNT和4ZBNRs-N-(4,4)SWCNT为磁性半金属,4ZBNRs-B-(m,m)SWCNT(m=5—9)为磁性金属;4ZBNRs-N-(m,m)SWCNT(m=5—9)为双极化铁磁半导体.然后,基于锯齿形BN纳米带共价功能化碳纳米管设计了新型热自旋电子学器件,发现基于ZBNRs-N-(6,6)SWCNT的器件具有热自旋过滤效应;而8ZBNRs-N-(6,6)SWCNT和nZBNRs-B-(6,6)SWCNT(n=1,8)都存在自旋相关塞贝克效应.这些发现表明BN纳米带功能化碳纳米管在热自旋电子学器件方面具有潜在的应用.

The spin caloritronics device,because of the characteristics of spintronics and thermoelectronics,plays an important role in human sustainable development.A lot of spin caloritronic devices based carbon materials(such as graphene nanoribbons,carbon nanotubes)have been reported.However,there are few studies of the thermal spin transport properties in a hybrid structure of single-walled carbon nanotubes and zigzag-edge BN nanoribbons,and the thermal spin transport mechanism of this structure is still unclear.In this paper,using the nonequilibrium Green’s function(NEGF)combined with the first principle calculations,the electronic structures and the thermal spin transport properties of the zigzag edge BN nanoribbons functionalized single-walled carbon nanotubes are studied.It is shown that the ZBNRs-N-(6,6)SWCNT is a half-metal,while the nZBNRs-N-(6,6)SWCNT are magnetic metals(n=2?8),and the nZBNRs-B-(6,6)SWCNT are bipolar magnetic semiconductors(n=1?8).The 4ZBNRs-N-(4,4)SWCNT and 4ZBNRs-B-(4,4)SWCNT are half-metals,while the 4ZBNRs-B-(m,m)SWCNT(m=5?9)are magnetic metals,and the 4ZBNRs-N-(m,m)SWCNT(m=5?9)are bipolar magnetic semiconductors.Then,some novel spin caloritronicdevices are designed based on nZBNRs-N-(6,6)SWCNT and nZBNRs-B-(6,6)SWCNT(n=1,8).For the ZBNRs-B-(6,6)SWCNT,when the temperature of the left electrode is increased above a critical value,the thermal spin-up current then increases remarkably from zero.Meanwhile the thermal spin-down current remains approximately equal to zero in the entire temperature region,thus indicating the formation of a thermal spin filter.For the 8ZBNRs-N-(6,6)SWCNT and nZBNRs-B-(6,6)SWCNT(n=1,8),when a temperature gradient is produced between two electrodes,the spin-up and spin-down currents are driven in the opposite directions,which indicates that the spin-dependent Seebeck effect(SDSE)appears.In order to obtain the fundamental mechanism of thermal spin filter effect and SDSE,the Landauer-Büttiker formalism is adopted.It is found that the currents(Iup and Idn)mainly depend on two factors:1)the transport coefficient;2)the difference between the Fermi-Dirac distributions of the left and right electrode.Additionally,the electron current Ie and the hole current Ih will be generated when a temperature gradient is produced between the left and right lead.Furthermore,the Iup and Idn have the opposite directions for the spin up transmission peaksbelow the Fermi level while they have the opposite directions for the spin down transmission peaks above the Fermi level in the transmission spectrum,which demonstrates the presence of the SDSE in the 8ZBNRs-B-(6,6)SWCNT and nZBNRs-N-(6,6)SWCNT(n=1,8).Finally,the results indicate that nZBNR-N-(m,m)SWCNT and nZBNR-B-(m,m)SWCNT can have potential applications in thermospin electronic devices.