纳米碳管异质结的结构及其电学性质

研究碳管内缺陷的结构以及对碳管电子结构的影响, 并且对碳管内异质结的构型进行了初步研究, 发现可以用简单方法将不同螺旋的两种碳管连接. 关键词： 纳米碳管 缺陷 异质结 局域电子态密度     

双空位缺陷石墨纳米带的电子结构和输运性质研究

基于第一原理电子结构和输运性质计算,研究了585双空位拓扑缺陷对锯齿（zigzag）型石墨纳米带（具有椅型（armchair）边）电子结构和输运性质的影响.研究发现,585双空位缺陷的存在使得锯齿型石墨纳米带的能隙增大,并在能隙中出现了一条局域于缺陷处的缺陷态能带,双空位缺陷的取向也影响其能带结构.另外,585双空位缺陷对能隙较小的锯齿型石墨纳米带输运性质的影响较大,而对能隙较大的锯齿型石墨纳米带影响很小,缺陷取向并不显著影响纳米带的输运性质. 关键词： 石墨纳米带 585空位缺陷 电子结构 输运性质     

纳米硅/单晶硅异质结二极管的I-V特性

用纳米硅（nc_Si∶H）薄膜制成了纳米硅/单晶硅（nc_Si∶H/c_Si）异质结二极管，对nc_Si∶H/c_Si异质结的特性进行了研究，它具有很好的温度稳定性.温度从20℃上升到200℃ ，I_V曲线只有很小的漂移.对nc_Si∶H/c_Si异质结二极管的输运机理进行了讨论. 关键词： 异质结二极管 纳米硅薄膜 输运机理     

拓扑缺陷的不同分布对单壁碳纳米管电学性能的影响

在紧束缚近似基础上,利用扩展的Su-Schriffer-Heeger(SSH)模型,在实空间研究了在完整的"zigzag"碳纳米管中分别引入5/7,5/6/7,5/6/6/7拓扑缺陷所构成的(9,0)-(8,0),(9,0)-(7,0)和(9,0)-(6,0)三种异质结的电学性能.通过研究表明:这些拓扑缺陷不仅改变碳管的直径,而且支配费米能级附近的电学行为.并计算了(9,0)-(8,0),(9,0)-(7,0)和(9,0)-(6,0)系统的电子态密度,对这3种异质结的能带结构和电子态密度进行了比较.结果表明:五边形和七边形在碳管中分布的不同对碳管电学性能的影响明显不同.因此,可以研制出基于这些异质结的不同的电子器件基元.     

缺陷对准周期磁超晶格输运性质的影响

研究了缺陷结构的Fibonacci磁超晶格的输运性质.结果表明,缺陷结构对纳米准周期链的电子输运性质有重要影响,特别是低能区电子输运 关键词： 缺陷 Fibonacci链 磁纳米结构 输运性质     

稀有气体原子注入缺陷性纳米碳管的分子动力学模拟

采用TLHT势和经典分子动力学方法研究了稀有气体原子(He，Ne，Ar，Kr，Xe)进入带缺陷的单壁纳米碳管(SWCNT)的动力学过程，计算出了稀有气体原子分别从管壁和管口入射时，它们能封装在SWCNT中的能量阈值E_k0，并与理想结构情形做了比较.结果表明：随着管壁缺陷半径r的增加，E_k0减小；当r<4.5 ?时，给定合适的初始动能，稀有气体原子能封装在纳米碳管中；而r=4.5 ?时，稀有气体原子不能封装在碳管中，且此时缺陷对Ar，Kr和Xe的输运特性有很大影响. 关键词： 纳米碳管 缺陷 稀有气体原子 分子动力学模拟     

扶手椅型石墨纳米带的双空位缺陷效应研究

采用基于密度泛函理论的第一性原理电子结构和输运性质计算,研究了扶手椅型石墨纳米带（具有锯齿边缘）的双空位缺陷效应.研究发现：双空位缺陷的存在并没有改变石墨纳米带的金属特性,但改变了费米面附近的能带结构.同时,双空位缺陷的取向对石墨纳米带的输运性质有很重要的影响.对于奇数宽度的纳米带,斜向双空位缺陷使得石墨带导电性能减弱,而垂直双空位能基本保留原有的线性伏安特性,导电性能降低较少;对于偶数宽度的纳米带,斜向双空位缺陷会使石墨带导电性能明显增强,而垂直双空位缺陷则具有完整石墨带的输运性质. 关键词： 石墨纳米带 585双空位缺陷 电子结构 输运性质     

拓扑缺陷对单壁碳纳米管电子结构及其光学光谱的影响

应用密度泛函理论计算了半导体型单壁碳纳米管(7,0)和(8,0)以及其发生镜像对称和非镜像对称Stone-Wales形变、形成异质结(7,0)—(8,0)情况下的能带结构、吸收光谱、反射光谱,并对计算结果进行了比较。研究发现： 引入拓扑缺陷态后,碳纳米管的能带结构发生了明显的变化,费米能级在不同缺陷情况下移动方向不一致;碳管的吸收和反射明显减弱且吸收峰和反射峰在低能区发生红移现象;在光子能量约为E=13 eV处各碳管的吸收谱和反射谱中均出现一特征峰,并且在引入缺陷以后该特征峰向高能区移动。文章对计算结果进行了分析和探讨,可望利用这种拓扑缺陷的引入而产生的光电特性来设计碳管光电器件。     

Zigzag型石墨纳米带电子结构和输运性质的第一性原理研究

采用第一性原理电子结构和输运性质计算研究了zigzag型单层石墨纳米带(具有armchair 边缘)的电子结构和输运性质及其边缘空位缺陷效应. 研究发现,完整边缘的zigzag型石墨纳米带是具有一定能隙的半导体带,边缘空位缺陷的存在使得纳米带能隙变小,且缺陷浓度越大,能隙越小,并发生了半导体-金属转变. 利用这些研究结果,将有助于在能带工程中实现其电子结构裁剪. 关键词： 石墨纳米带 空位缺陷 电子结构 输运性质     

氮掺杂手性碳纳米管的电子结构和输运特性的理论研究

运用第一性原理的密度泛函理论,结合非平衡格林函数,研究了氮原子取代掺杂手性单壁(6,3)碳纳米管的电子结构和输运特性.计算结果表明:不同构形和不同数目的氮原子取代掺杂对手性碳管的输运性质有很复杂的影响.研究发现,氮原子掺杂明显改变了碳管的电子结构,使金属型手性碳管的输运性能降低,电流-电压曲线呈非线性变化,而且输运性能随着杂质原子间间距的变化而发生显著改变.在一定条件下,金属型碳管向半导体型转变. 关键词： 手性单壁碳纳米管 氮掺杂 电子结构 输运性能     

Structure of connections of single-walled carbon nanotubes with the use of the combined 5–7 and 4–8 topological defects

The structures of zigzag-zigzag, armchair-zigzag, zigzag-chiral, armchair-armchair, armchair-chiral, and chiral-chiral pair connections produced by single-walled carbon nanotubes 1.5–5.0 diameter with the use of the combined 5–7 and 4–8 topological defects have been calculated by molecular mechanics methods. It has been established that the use of the combined 5–7 topological defect makes it possible to produce connections between pairs of single-walled carbon nanotubes with any conductivities, chiralities, and diameters, whereas the use of the combined 4–8 topological defect provides a means for forming connections between nanotubes only with the same type of conductivity. The angles between the axes of nanotubes connected by the combined 5–7 and 4–8 topological defects lie in the ranges 145°–180° and 112°–178°, respectively. It has been revealed that there are correlations between structural parameters of the connections and the relative arrangement of the simple topological defects in the combined topological defects.     

炸药爆轰制备纳米石墨粉储放氢性能实验研究

介绍了一种新的制备纳米石墨粉的方法——炸药爆轰法.通过对爆轰合成的黑色粉末进行x射线衍射分析，确认其为六方结构的纳米石墨，平均晶粒度为1.86—2.61nm.用BET气体吸附仪测试纳米石墨粉的比表面积约为500—650m2/g，由比表面积计算得到的纳米石墨粒度为4.41—6.85nm.在室温（≈290K）和12MPa压力条件下对纳米石墨粉进行储放氢气性能测试，结果表明纳米石墨粉样品的储放氢量为0.33wt%—0.37wt％.在相同实验条件下，纳米石墨粉原始样品的储放氢能力较原始纳米炭纤维（0.15wt%—0.35wt％）和多壁碳纳米管（0.15wt%—0.20wt％）的储放氢能力略强,但低于超级活性炭（0.92wt%—0.98wt％）.纳米碳材料的比表面积在其储放氢实验中起关键作用. 关键词： 爆轰 纳米石墨粉 比表面积 储放氢量     

Effects of topological defects in the semiconductor carbon nanotube intramolecular junctions

Several intramolecular junctions (IMJs) connecting two semiconductor single-wall carbon nanotubes (SWNTs) have been realized by using the layer-divided technique and introducing the pentagon-heptagon topological defects. The atomic structure of each IMJ is optimized with a combination of density-functional theory (DFT) and the universal force field (UFF) method, based upon which a -orbital tight-binding calculation is performed on its electronic properties. Obtained results indicate that different topological defects and their distributions on the interfaces of the IMJs have decisive effects on the electronic properties of the IMJs. The specific geometrical defects control the localized defect states chiefly, while the diameters of the SWNTs on both sides are also related to them. The influence on the experimental observation brought by the choice of the scanning line is also presented by comparing the scanning results performed on the defect side with those on the defect-free side. A new IMJ structure has been found, and it probably reflects the real atomic structures of the semiconductor-semiconductor (S-S) IMJ [Phys. Rev. Lett. 90, 216107 (2003)].Received: 29 November 2003, Published online: 9 April 2004PACS: 61.46. + w Nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals - 73.20.At Surface states, band structure, electron density of states - 73.40.Lq Other semiconductor-to-semiconductor contacts, p-n junctions, and heterojunctions     

单壁碳纳米管弹性性质的羟基接枝效应

用分子动力学方法研究了端口接枝不同数量羟基对扶手椅型和锯齿型单壁碳纳米管弹性模量的影响.结果表明,未接枝的扶手椅型(5, 5),(10,10)管和锯齿型(9, 0),(18, 0)管杨氏模量分别为948,901和804,860GPa.在接枝2—8个羟基情况下,锯齿型单壁碳纳米管拉伸杨氏模量基本不随接枝数量增加发生变化,而扶手椅单壁碳纳米管则不同,接枝状态下的弹性模量比未接枝状态小很多,但接枝一定数量后,其杨氏模量又略增到某一稳定值.分别从接枝后碳纳米管变形电子密度等值线结构、C—C键长和系统结合能变化规律等方面,对单壁碳纳米管弹性模量的接枝效应进行了分析. 关键词： 碳纳米管 羟基 接枝效应 杨氏模量     

Families of superhard crystalline carbon allotropes constructed via cold compression of graphite and nanotubes

We report a general scheme to systematically construct two classes of structural families of superhard sp(3) carbon allotropes of cold-compressed graphite through the topological analysis of odd 5+7 or even 4+8 membered carbon rings stemmed from the stacking of zigzag and armchair chains. Our results show that the previously proposed M, bct-C(4), W and Z allotropes belong to our currently proposed families and that depending on the topological arrangement of the native carbon rings numerous other members are found that can help us understand the structural phase transformation of cold-compressed graphite and carbon nanotubes (CNTs). In particular, we predict the existence of two simple allotropes, R and P carbon, which match well the experimental x-ray diffraction patterns of cold-compressed graphite and CNTs, respectively, display a transparent wide-gap insulator ground state and possess a large Vickers hardness comparable to diamond.     

Quasiparticle energies,excitonic effects and optical absorption spectra of small-diameter single-walled carbon nanotubes

We present a first-principles study of the effects of many-electron interactions on the optical properties of single-walled carbon nanotubes. Motivated by recent experiments, we have carried out ab initio calculations on the single-walled carbon nanotubes (3, 3), (5, 0) and (8, 0). The calculations are based on a many-body Greens function approach in which both the quasiparticle (single-particle) excitation spectrum and the optical (electron–hole excitation) spectrum are determined. We show that the optical spectrum of both the semiconducting and metallic nanotubes studied exhibits important excitonic effects due to their quasi-one-dimensional nature. Binding energies for excitonic states range from zero for the metallic (5, 0) tube to nearly 1 eV for the semiconducting (8, 0) tube. Moreover, the metallic (3, 3) tube possesses exciton states bound by nearly 100 meV. Our calculated spectra explain quantitatively the observed features found in the measured spectra. PACS 78.67.Ch; 71.35.Cc; 73.22.-f     

Effects of catalysts on the internal structures of carbon nanotubes and corresponding electron field-emission properties

Using a chemical vapor deposition (CVD) method, multi-walled carbon nanotubes with uniform diameters of approximately 10 nm were synthesized on silicon substrates by the decomposition of acetylene using Fe, Co and Ni as the catalysts. Catalyst effects on the internal structures of the carbon nanotubes were evident in the Fe, Co and Ni catalyzed nanotubes. Although these nanotubes demonstrated similar morphologies, due to the variety of internal structures, the nanotubes synthesized from different catalysts demonstrated various electron field-emission characteristics including turn-on field, threshold field and field enhancement factor. Compared with carbon nanotubes from Ni catalyst, nanotubes from Fe and Co with the same diameters have better field-emission properties. Graphite layers in nanotubes from Fe and Co are much straighter and more parallel to the tube axis with fewer defects. For instance, the turn-on field and threshold field for nanotubes from Ni are 5 V/m and 9 V/m, respectively. These electric fields are much higher than those for nanotubes from Fe, which are 0.35 V/m and 2.8 V/m, respectively. This could be due to the effect of catalysts on the work function of nanotubes, since the catalyst particle usually terminates the free end of the nanotube, and the influence of internal structure on electron transportation along the nanotube axis. Therefore, this study suggests that besides a small diameter, good graphitization (crystallization) is an important prerequisite for a good carbon nanotube emitter. PACS 79.70.+q; 68.37.Lp; 81.07.De     

基于碳纳米薄膜/砷化镓范德华异质结的高性能自驱动光电探测器研究

基于碳纳米材料/体半导体范德华(vdW)异质结的光电器件可以同时实现碳纳米材料的超高载流子迁移率以及体半导体的优异光电性能,且具有结构简单、工艺简便、易于调控界面等优点.尤其是通过调控单壁碳纳米管(SWCNT)的直径/手性、费米能级等可以与体半导体形成能带匹配、具有原子级界面的新型混合维度vdW异质结.本文报道了一种基...