缺陷富勒烯C20分子器件的电子输运研究  

Study on Electronic Conductance of C_20 Fullerence with Defect

作　　者：张鸿宇[1] 王利光[1] 李勇[2] 郁鼎文[2] 

机构地区：[1]江南大学理学院,江苏无锡214122 [2]清华大学摩擦学国家重点实验室微纳制造分室,北京100084

出　　处：《微纳电子技术》2008年第2期69-73,共5页Micronanoelectronic Technology

基　　金：国家重点基础研究发展规划(973计划)项目(2003CB716204);教育部国际合作研究项目(20060360563)

摘　　要：运用基于第一性原理密度泛函理论(DFT)的非平衡格林函数(NEGF)方法,对正十二面体富勒烯C20分子及其有缺陷的C20分子进行了电子输运性质的研究。通过计算得出了模拟的电子透射谱线。通过比较不同缺陷的分子的传导特性,获得了C20的电子输运特点。通过比较发现,几乎所有情况下缺陷器件的传输概率在电子能量大于0.52eV时都大约是10-10,几乎没有电子透过,所以这种器件可以作为一种响应很好的电子开关;而器件中原子的缺失并没有造成电子传输路径的中断,在大多数情况下,在原子缺失处反而产生更多的传输路径,通路的增多使得器件传输能力得到提高。Density tunctional theory （DFT） and nonequilibrium Green＇s funcuon Daseo on me first Principle was used for analyzing the electronic structure and electronic transmission through C20 fullerene and defected C20 molecule. The electronic structure and the transmission spectra were calculated out. By comparing the conductance characteristics of the different defected C20 fullerene, the preliminary conductance peculiarities of C20 fullerene are obtained. At the electron energy more than 0.52 eV, the fullerences with different defects have low transmisson probability of about 10^-10 in almost all the cases and few electron through, as a result that C20 fullerence can be used as a good electron switch. The conductance isn＇t interrupted with the absence of some atoms in the device. In most cases, more electric transmission paths are generated at the place where the atoms are taken off, at the same time, the conductance capability is improved by the increment of the electric transmission paths.

关 键 词：富勒烯C20 分子器件 密度泛函理论 非平衡格林函数 电子输运 

分 类 号：TN304.18[电子电信—物理电子学] TN303