单壁碳纳米管环离散谱和连续谱间的转变

考虑卷曲效应，构造了扶手形单壁碳纳米管环的单Π轨道紧束缚模型.利用波函数分解方法导出了原子间相互作用矩阵元，由此研究了扶手形碳纳米管环的电子性质.随环半径改变，观察到电子结构发生从离散谱到连续谱之间的转变.计算也表明随管半径改变，其能谱也有类似的变化. 关键词： 碳纳米管环 卷曲效应 电子结构     

自旋轨道耦合作用对碳纳米管电子能带结构的影响

本文考虑自旋轨道耦合作用的情况下,采用紧束缚近似螺旋对称模型计算了单壁碳纳米管的电子能带结构.研究发现:对于Armchair型单壁碳纳米管,自旋轨道耦合作用和弯曲效应共同导致了费米面Dirac点附近电子能带结构的能隙;对于Zigzag型和手性单壁碳纳米管,自旋轨道耦合作用使得电子最高占据态和最低未占据态产生能级劈裂,能级劈裂的大小不但与碳纳米管的直径和手性角密切相关,而且相对于费米面是不对称的;根据指数(n,m)可以将Zigzag型和手性单壁碳纳米管分为金属性碳纳米管(ν=0) 关键词： 单壁碳纳米管 自旋轨道耦合 紧束缚近似螺旋对称模型     

有限长双壁碳纳米管的电子输运性质

基于Landauer公式，研究了有限长的非公度和公度双壁碳纳米管的电子输运性顾，结果表明 ，双壁管的几何结构对其电子输运性质有显著的影响：非公度的双壁碳管的电导随能量的不 同，既可以是弹道型的，也可以是非弹道型的；由armchair管组成的公度的双壁碳管的电导 随能量变化呈现快速的电导振荡，并且此快速振荡叠加在背景慢振荡上，而zigzag管组成的 公度双壁管的电导随能量变化只有快速振荡、没有规则的慢振荡背景. 关键词： 碳纳米管 电子输运性质     

外加轴向磁场下碳纳米管场效应晶体管的电学性质

在紧束缚理论的基础上推导出轴向磁场下碳纳米管的能带公式,研究外加磁场下碳纳米管场效应晶体管的电学特性.说明磁场可使碳管的导电性质在金属型和半导体型之间转变,转变的磁场周期为0.5₀.进一步应用场效应晶体管Natori理论模拟计算了外加磁场对碳纳米管场效应晶体管的电流-电压特性的影响,研究结果显示zigzag管和armchair管的电流随外电压和磁场都有振荡行为,而且两类管的振荡行为有明显差别. 关键词： 碳纳米管 紧束缚理论 费米能 能带结构     

径向压缩碳纳米管的电子输运性质

研究径向压缩形变对碳纳米管电子输运性质的影响对搭建微纳碳基电子器件具有重要意义.本文利用分子动力学模拟方法研究了碳纳米管与金属界面接触构型,得出碳纳米管径向压缩形变的规律.模拟结果表明:碳纳米管在水平接触金属表面后,其稳定状态下的径向压缩形变大小会受接触长度、管径大小、金属种类和片层数量的影响.基于紧束缚密度泛函理论和非平衡格林函数结合的第一性原理,系统地研究了不同直径、手性、片层、径向压缩形变碳纳米管的电子输运性质.研究表明:金属性单壁碳纳米管的电流呈线性增长趋势,且电流-电压的大小只与偏压有关,与直径大小无关;当其存在径向压缩形变时,电流在大偏压下增长趋势减缓,甚至会出现平台效应.半导体性单壁碳纳米管的导通电流随着径向压缩形变的增加而减小,电流-电压曲线逐渐从半导体特性向金属特性转变.随着径向压缩形变的增加,双壁碳纳米管的电流-电压曲线变化规律与金属性单壁碳纳米管的电流-电压曲线变化规律一致,但在相同偏压下,双壁碳纳米管的电流比单壁碳纳米管的电流高1倍;三壁碳纳米管的电流-电压曲线存在较大的振荡波动.     

Peierls相变与磁场中碳纳米管的场发射

应用紧束缚模型和WKB方法研究碳纳米管的out-of-plane型Peierls相变,及其对碳纳米管的场发射的影响.结果发现Peierls相变会在室温出现,并使碳纳米管费米面附近出现能隙,导致碳纳米管发生金属—半导体转变,从而抑制碳纳米管的场发射.磁场也会抑制Peierls形变,Peierls相变和磁场相互竞争影响碳纳米管的能带结构,从而影响碳纳米管的场发射. 关键词： 场发射 碳纳米管 Peierls相变     

六角密排多迭层碳纳米管阴极的大电子发射电流和高电子发射稳定性（英文）

研制了一种六角密排多迭层碳纳米管阴极.在这种结构中,衬底银电极由烧结的银浆制作在透明锡铟氧化物电极上,且具有六角形边缘,相邻衬底银电极交错排列于阴极面板上.用ZnO和SnO_2颗粒作为掺杂材料,在衬底银电极和单一碳纳米管层之间制作了底部混杂层;单一碳纳米管层中的碳纳米管主要被用于发射阴极电子.给出了六角密排多迭层碳纳米管阴极的制作工艺,并研究了六角密排多迭层碳纳米管阴极用于电子源的可行性.将氮气作为保护气体,采用烧结方法除掉制备浆料中的有机粘合剂及其它有机杂质.将六角密排多迭层碳纳米管阴极真空密封进三极场发射显示器中,能够形成稳定的电子发射电流.测试结果表明,与普通碳纳米管阴极相比,六角密排多迭层碳纳米管阴极具有更优的电子发射特性,其开启电场为1.83V/μm,最大电子发射电流为2 718.6μA;且其具有良好的电子发射曲线趋势,当电场强度从2.17V/μm增强到3.06V/μm时,电子发射电流的增幅约为1 410.3μA.对电子发射电流随时间的波动变化进行了测试,测试结果显示六角密排多迭层碳纳米管阴极具有可靠且稳定的电子发射电流.绿色发射图像表明六角密排多迭层碳纳米管阴极具有良好的电子发射均匀性及高的电子发射亮度.鉴于其简单的制作结构和制作工艺,六角密排多迭层碳纳米管阴极具有一定的实际应用性.     

大电流碳纳米管场发射阴极研究

报道了在较大发射面积上获得较大场发射电流的碳纳米管场发射阴极。为了加强场发射电流,在丝网印刷浆料中增加一种金属纳米颗粒,金属颗粒增强了碳纳米管发射体和衬底的接触,提高碳纳米管和衬底的粘附作用。利用改进后的丝网印刷方法制备了大电流碳纳米管场发射阴极,测得最大发射电流为68.0 mA,阴极有效发射面积约1.1 mm2,发射电流密度约6.2 A/cm2;并成功将改进方法制备的大电流场发射碳纳米管阴极应用于场发射真空器件原型。实验证明这种具有较大发射电流和较大发射电流密度的场发射能够满足部分大功率电子器件的需求。收稿日期:; 修订日期:     

管长和管径对单壁碳纳米管电导的影响

基于紧束缚模型，发展转移矩阵方法研究了单壁碳纳米管的导电性质.研究表明，由于卷曲效应，锯齿型(3k,0)管(k为整数)出现窄的电导沟，其大小与能隙一致.在费米能附近，电子输运不仅与管径和管长紧密相关，而且电子在不同能量下可能出现弹道的、扩散的和经典的三种不同输运特征. 关键词： 碳纳米管 转移矩阵 电导     

单壁碳纳米管能带及其电子特性研究

从能带理论出发,采用电子紧束缚能量色散关系,推导锯齿,扶手椅和手性单壁碳纳米管(SWCNT)的电子能带结构表达式,指出单壁碳纳米管或为金属或为半导体的判据。结果表示:单壁碳纳米管的电子结构与其几何结构密切相关,如扶手椅型单壁碳纳米管是金属性的,而对其它类型的单壁碳纳米管是与碳纳米管的手性指数有关,只有手性指数n和m的差别等于3的倍数时,单壁碳纳米管是金属性的,否则会显出有带隙的半导体特性。这意味着单壁碳纳米管是由特殊的电子传输和光学性质,在纳米电子学领域具有巨大的潜在应用价值。     

氧化锌纳米线的紫外光耦合增强场电子发射特性

本文采用热化学气相沉积方法制备氧化锌纳米线阵列, 研究氧化锌纳米线阵列在紫外光辐照下的场电子发射特性. 实验结果表明, 在紫外光辐照下, 氧化锌纳米线场发射开启电压降低, 发射电流明显增大. 机理分析认为, 氧化锌纳米线紫外光增强的场发射源自场电子发射与半导体耦合作用, 紫外光激发价带电子跃迁到导带和缺陷能级使发射电子数量增加, 同时, 光生电子发射降低了发射材料表面的有效功函数, 从而显著增强场电子发射性能. 氧化锌纳米线具有紫外光耦合增强场电子发射特性, 在光传感、冷阴极平板显示和场发射电子源等方面具有潜在的应用价值.     

Polarised hot electron luminescence in p-GaAs: Electric field effects

Electrons photo-excited to high-energy conduction band states of GaAs exhibit complex energy and momentum distributions determined by the anisotropic valence band structure and the optical matrix elements. In p-type GaAs a fraction of these hot electrons combine with localised acceptor states, producing a hot electron luminescence (HEL) spectrum with a cascade of peaks corresponding to discrete energy losses resulting from LO-phonon emission. The highest peak involves unscattered electrons, and their energy distribution is due to warping of the initial heavy-hole (HH) bands. We report measurements of the line shape of this 0-HH peak, and its polarisation profile which identifies emission from electrons along particular directions. An applied electric field of 1 kV cm⁻¹ distorts the hot electron momentum distribution, and this is reflected in the polarisation profile. These line shapes and profiles, with and without field, are calculated using a computer model incorporating a band structure and optical matrix elements, the effect of electric field being included using a k-broadening model. The data and model are in good quantitative agreement assuming an electron lifetime of 100 fs, and confirm the expected differences in the profiles for different excitation polarisation states and applied field directions.     

不同电场下碳纳米管场致发射电流密度研究

本文运用密度泛函理论和金属电子论, 深入研究了碳纳米管场致发射电流的变化规律. 结果显示其发射电流密度取决于体系的态密度、赝能隙、管长和局域电场, 在不同范围电场下的变化规律不同. 在较低电场下, 发射电流密度随电场增强而近似线性增大(对应的宏观电场须小于18 V· μm^-1); 但在较高电场下, 发射电流密度随外电场增加呈现非周期性振荡增长趋势, 碳纳米管表现为电离发射. 本文进一步研究了金属性碳纳米管电导率在不同电场下的变化规律.     

Effects of an electric field on the electronic and optical properties of zigzag boron nitride nanotubes

We have investigated the electro-optical properties of zigzag BNNTs, under an external electric field, using the tight binding approximation. It is found that an electric field modifies the band structure and splits the band degeneracy. Also the large electric strength leads to coupling the neighbor subbands which these effects reflect in the DOS and JDOS spectrum. It has been shown that, unlike CNTs, the band gap of BNNTs can be reduced linearly by applying a transverse external electric field. Also we show that the larger diameter tubes are more sensitive than small ones. The semiconducting metallic transition can be achieved through increasing the applied fields. The number and position of peaks in the JDOS spectrum are dependent on electric field strength. It is found that at a high electric field, the two lowest subbands are oscillatory with multiple nodes at the Fermi level.     

Valence band x-ray emission spectra of compressed germanium

We report measurements of the valence band width in compressed Ge determined from x-ray emission spectra below the Ge K edge. The width of the valence band does not show any pressure dependence in the semiconducting diamond-type structure of Ge below 10 GPa. On the other hand, in the metallic beta-Sn phase above 10 GPa the valence band width increases under compression. Density-functional calculations show an increasing valence band width under compression both in the semiconducting phase (contrary to experiment) and in the metallic beta-Sn phase of Ge (in agreement with observed pressure-induced broadening). The pressure-independent valence band width in the semiconducting phase of Ge appears to require theoretical advances beyond the density-functional theory or the GW approximation.     

Zener tunneling in one-dimensional organic semiconductors

Tunneling effect in one-dimensional organic semiconductors in the presence of an external electric field is studied within the framework of a tight-binding model and a nonadiabatic dynamical method. It is found that under a high electric field, electrons can transit from the valence band (VB) to the conduction band (CB), which is demonstrated to be Zener tunneling in organic semiconductors. The results also indicate a field-induced insulator-metal transition accompanied by the vanishing of the energy gap. It is found that, after the field is turned off, the Peierls phase cannot be recovered.     

羟基饱和锯齿型石墨烯纳米带的电子结构

利用密度泛函理论,计算了羟基饱和锯齿型石墨烯纳米带(OH-ZGNRs)的相对稳定性和外加横向电场对其电子结构的影响.计算结果表明:OH-ZGNRs比氢饱和ZGNRs(H-ZGNRs)更为稳定,具有窄带隙自旋极化基态.此外,在外加横向电场作用下,OH-ZGNRs可实现半导体到半金属相转变. 关键词： 石墨烯纳米带 密度泛函理论 电场     

New features in the anti‐Stokes and Stokes Raman spectra of single‐walled carbon nanotubes that are highly separated into their semiconducting and metallic nanotube components

Surface‐enhanced Raman scattering studies were performed using nonresonant (514.5 nm) and resonant (676.4 nm) optical excitations on single‐walled carbon nanotubes thoroughly separated into semiconducting (pure 99%) and metallic (pure 98%) components. Regardless of the support (Au or Ag), the metallic nanotubes do not present an anomalous anti‐Stokes Raman emission. Regardless of whether an on‐resonant or off‐resonant optical excitation is used, only the semiconducting nanotubes produce an abnormal anti‐Stokes Raman emission that grows when increasing the excitation light intensity or temperature. The Raman studies under light polarized relative to the main nanotube axis demonstrate that only semiconducting nanotubes are sensitive toward changes in the polarization of the excitation light. Copyright © 2014 John Wiley & Sons, Ltd.     

Generalized Fowler-Nordheim theory of field emission of carbon nanotubes

Based on the low-energy band structure of carbon nanotubes (CNs), we develop a generalized Fowler-Nordheim theory of the CN field emission, in which the behavior of the current-voltage (I-V) characteristics depends on the electric field and the diameter of the CNs. This formalism reveals the key differences of field emission between conventional bulk metallic emitters and low-dimensional emitters and gives a clear physical understanding of the non-Fowler-Nordheim feature of the I-V characteristics of the CN field emission.     

Special electronic structures and quantum conduction of B/P co-doping carbon nanotubes under electric field using the first principle

Boron (B)/phosphorus (P)-doped single-wall carbon nanotubes (B-PSWNTs) are studied by using the first-principle method based on density function theory. Mayer bond order, band structure, electrons density and density of states are calculated. It concludes that the B-PSWNTs have special band structure, which is quite different from BN nanotubes, and that metallic carbon nanotubes will be converted to semiconductor due to boron/phosphorus co-doping, which breaks the symmetrical structure. The bonding forms in B-PSWNTs are investigated in detail. Besides, Mulliken charge population and the quantum conductance are also calculated to study the quantum transport characteristics of B-PSWNT hetero-junction. It is found that the position of p–n junction in this hetero-junction will be changed as the applied electric field increase and it performs the characteristics of diode.