硼氮原子取代掺杂对分子器件负微分电阻效应的影响

利用基于非平衡格林函数和密度泛函理论相结合的第一性原理计算方法,研究了硼氮原子取代掺杂对三并苯分子电子输运性质的影响.计算结果表明,三并苯分子器件的电流在特定偏压区间内随电压的增加而减小呈现出负微分电阻效应,电流的峰谷之比高达5.12.用硼原子或者氮原子取代分子的中心原子后,器件0.8V以内的电流明显增加,但是负微分电阻效应减弱,相应的电流峰谷比分别降至3.83和3.61.分析认为,输运系数在特定偏压下的移动是器件负微分电阻效应的主要成因.核外电子数的差异导致硼氮原子掺杂取代可以使器件轨道及其透射峰分别向高能方向或者低能方向移动从而有效地调控了器件的低偏压下的电子传输能力和负微分电阻效应.     

封装钠的硼氮纳米管在垂直构型下场发射的第一性原理研究

采用密度泛函形式化的自洽方法模拟了纯的硼氮纳米管和封装钠的硼氮纳米管在垂直于管轴的电场作用下的场发射. 发现硼氮纳米管封装钠之后的近自由电子态参与场发射并表现出很强的发射特性.通过分析场发射总能量分布曲线的特征,探索近自由电子态对于场发射的作用和场发射电流对于外电场的响应. 发现在垂直管轴的发射构型下,场发射具有很灵敏的电场响应度,这是与硼氮纳米管中近自由电子态的特殊分布取向有关.     

p型深受主能级对OLED器件电荷输运的影响

对OLED器件施加扫描电压时,器件的瞬态电压-电流特性表现出滞后现象。并且随着扫描电压的方向、扫描速度的不同,器件瞬态电压-电流曲线也不相同。使用具有ITO/CuPc/NPD/Alq₃/LiF/Al结构的OLED器件做电压扫描测试,并尝试用p型深受主型陷阱能级的存在,以及深能级较长的充放电时间特性对OLED器件中载流子输运过程的影响来定性解释上述滞后现象,获得了比较满意的结果,为器件性能的进一步优化找到了方向。     

碳、碳氮和硼碳氮纳米管场发射性能的比较研究

采用高温热解法在860℃分别制备出了碳、碳氮和硼碳氮纳米管，提纯后利用丝网印刷工艺分别将它们制备成薄膜，并测试了它们的场发射性能.结果表明：碳纳米管、碳氮纳米管和硼碳氮纳米管薄膜的开启电场分别为2.22，1.1和4.4V/μm，当电场增加到5.7V/μm时，它们的电流密度分别达到1400，3000μA/cm²和小于50μA/cm².碳和碳氮纳米管薄膜的场增强因子分别为10062和11521.可见，碳氮纳米管的场发射性能优于碳纳米管，而硼碳氮纳米管的场发射性能比前两者要差.解释了这三种纳米管场发射性能差别的原因. 关键词： 碳纳米管 碳氮纳米管 硼碳氮纳米管 场发射     

含多层InAs量子点的双肖特基势垒二极管输运特性研究

研究了含多层InAs量子点结构的双肖特基势垒的电流输运特性,观察到了量子点的电子存储效应及其对电流的调制现象、电流多稳态现象和零点电压漂移现象.因为多量子点之间存在耦合作用,造成器件中的很多亚稳态.通过器件的输运特性显示出比含单层量子点器件更复杂的结果.随着外加电压的变化,器件经历很多弛豫过程.这些弛豫过程在电流电压曲线中造成很多电流跳跃结构和各种噪声结构 关键词： 多量子点 迟滞现象 单电子过程     

氟化硼碳平面的第一性原理研究

基于第一性原理的理论计算,研究了不同氟化程度的BC3,BC5,BC7的稳定结构和电子特征,发现通过B原子替代C原子,F原子与平面结构的结合能力更强了,氟化的硼碳结构比氢化的硼碳结构更加稳定.研究发现:当只有C原子与F原子成键时,体系变成半导体,而当B原子与F原子成键时,即所有原子都与F原子成键,体系变成导体.通过不同程度的氟化,BC3发生半导体-金属的转变,BC5和BC7发生金属-半导体-金属的转变.理论分析表明,B原子的pz轨道对电学性质变化有较大影响.由于其丰富的电学特性,此类氟化硼碳平面在纳米电子器件领域中具有潜在应用,并且该结果对实验合成也有一定的指导意义.     

拓扑石墨烯电极分子器件输运特性

利用密度泛函理论结合非平衡格林函数方法,研究了不同拓扑能带结构的石墨烯电极分子器件输运特性.结果表明器件导通电压与电极禁带宽度正相关,同时器件在输运过程中表现出负微分电阻特性,峰谷电流比可达2697.分析认为器件导通源自于偏压升高过程中两电极能带匹配.器件负微分电阻特性源自于偏压升高过程中两电极能带交错.散射态分析表明,能带匹配后散射态分布较为离域,有利于电子通过器件.能带交错后散射态局域于电极处,表明电子输运受到抑制.     

类石墨烯硼-磷单层材料的电子与光学性能的第一性原理计算研究

基于第一性原理计算,对硼-磷单层材料的电子结构和光学性质进行系统地理论研究. 全局结构搜索和第一性原理分子动力学模拟现实二维硼-磷单层材料能量最低的结构与石墨烯类似,具有很高的稳定性. 类石墨烯二维硼-磷单层是直接带隙半导体,带隙宽度1.37 eV,其带隙宽度随层数增加而减少. 硼-磷单层的带隙宽度受外界应力影响.硼-磷单层的载流子迁移率达到106 cm2/V. MoS2/BP二维异质结可用于光电器件,其理论光电转换效率为17.7%?19.7%. 表明类石墨烯硼-磷二维材料在纳米电子器件与光电子器件的潜在应用价值.     

碳掺杂硼氮纳米管电子场发射的第一性原理研究

对闭口硼氮纳米管（BNNT）顶层掺碳体系,运用第一性原理研究了电子场发射性能.结果表明,掺碳的BNNT体系电子结构变化显著;外电场愈强,体系态密度向低能端移动幅度愈大,且最高占据分子轨道（HOMO）/最低未占据分子轨道（LUMO）能隙愈小.体系态密度和局域态密度,HOMO和LUMO及其能隙分析一致表明,各种碳掺杂体系中C_eqBNNT的场发射性能最佳. 关键词： 硼氮纳米管 碳掺杂 第一性原理     

碳掺杂闭口硼氮纳米管场发射第一性原理研究

运用第一性原理研究了闭口硼氮纳米管（BNNT）顶层掺碳体系（C@BNNT）的电子场发射性能.结果表明：随外电场增强,C@BNNT电子结构变化显著,态密度（DOS）向低能方向移动;碳原子的局域态密度（LDOS）在费米能级附近明显增大;赝能隙、最高占据分子轨道（HOMO）/最低未占据分子轨道（LUMO）能隙减小;体系电荷移向帽端.DOS,HOMO/LUMO及Mulliken电荷分析一致表明,与BNNT相比,C@BNNT电子场发射性能显著改善,且C@BN_moreNT性能更优. 关键词： 碳掺杂 硼氮纳米管 电子场发射 第一性原理     

Electronic behaviors of the gap states in amorphous semiconductors

An extension of the Adler-Yoffa's calculation on the localized gap states in amorphous semiconductors has been made with a more realistic model which takes into account an influence of the diffused gap states and impurity states. A considerable large difference in the electron occupation probability of the gap states with sign of the correlation energy U has been examined on the tetrahedrally bonded and chalcogenide glasses. Variations of the Fermi level as a function of doped impurity concentration and gap state density have been studied.     

Interplay among superconductivity,charge density waves,and magnetism in EuMo6S8

In a one-dimensional metal, the energy of the electrons can always be lowered by opening an energy gap around the Fermi energy (the Peierls instability): all occupied states are then in the lower-energy band, while the higher-energy band is empty. The opening of such a gap requires a structural distortion, resulting in the formation of a charge density wave. In a three-dimensional system, the gapping takes place in the region where the Fermi surface is nested (i.e., large parallel areas of the Fermi surface are spanned by a certain wave vector), giving rise to partial gapping of the Fermi surface, accompanied by a structural distortion. In this case, a charge density wave can coexist with superconductivity. Both charge-density-wave and superconducting transitions involve the formation of an energy gap at the Fermi energy. A charge-density-wave gap is formed at a region of the Fermi surface where there is a high density of electronic states. In such a material, there is also a strong electronphonon interaction. A region with high density of states and a high electron-phonon interaction is just the portion of the Fermi surface that will enhance the superconducting transition temperature, according to the BCS (Bardeen-Cooper-Schrieffer) theory. When a charge-density-wave gap opens up at the Fermi surface these electronic states are no longer available to form Cooper pairs and to enhance the superconducting transition temperature. The opposite is also true; if a superconducting gap opens, the states involved in forming this gap are no longer available to take part in a charge-density-wave transition. It appears that charge density waves and superconductivity compete for the same portion of the Fermi surface and thus inhibit each other. In this paper, we will review a unique situation with respect to the competition between these two ground states and will also discuss how this competition affects the anomalous behavior of critical field in EuMo6S, at high pressure.     

Crystal structure, electronic and elastic properties for novel Hf3AlN and Zr3AlN ceramics explored by first principles studies

Investigations into crystal structure, electronic and elastic properties of M₃AlN (M=Hf, Zr) had been conducted by plane-wave pseudopotential calculations. The absence of band gap at the Fermi level and the finite value of the density of states at the Fermi energy reveal the metallic behavior of these two compounds. The charge density distributions and density of states indicate that there exist relatively soft Al-M and strong N-M covalent bonds, which might be contributed to layered chemical bonding character of M₃AlN. By analyzing Cauchy pressure and the bulk modulus to C₄₄ ratio, Hf₃AlN was predicted to be more ductile than Zr₃AlN.     

Gap states at organic-metal interfaces: A combined spectroscopic and theoretical study

A systematic understanding and controlling of gap states formed at the organic-metal interfaces is a key factor for fabricating functional organic-metal systems, as in case of heterojunctions in semiconductor devices. We report here the characterization of gap states near the Fermi level of metal substrate by metastable atom electron spectroscopy and first-principles density functional calculations. The gap states in organic-metal systems are classified into two types, i.e., chemisorption-induced gap states (CIGSs) and complex-based gap states (CBGSs). CIGSs can be further classified whether the metal wave function tails a short distance into the chemisorbed species with the exponential decay (damping type) or is exposed sufficiently to the chemisorbed species by mixing with the organic orbitals (propagating type). CIGSs observed in alkanethiolate and C₆₀ on Pt(1 1 1) are their typical examples, respectively. As a consequence, alkanethiolate serves as a poor mediator of metal wave function, whereas C₆₀ acts as a good mediator, which is responsible for tunneling mechanism and eventually electric conductivity in the relevant metal-organic-metal junctions. CBGSs are identified in bathocuproine films deposited on K-covered Au, where the K atoms migrate into the film to form an organic-metal complex. The CBGSs are distributed over the multilayer film, in contrast to the case of CIGS. With increasing film thickness, the CBGSs exhibit incommensurate energy shifts with the valence band top of the film, indicating that the Schottky-Mott model breaks down as evaluating charge transport in organic-metal systems.     

Electron-lattice interaction and the CDW state of 1T-TiSe2

The electronic band structure in the CDW state (superlattice structure) of 1T-TiSe₂ is calculated on the basis of the band-type Jahn-Teller model by extending our theory of lattice instability in the normal phase. A strong coupling between the hole-band (Se p states) around the Λ point and the electron-bands (Ti d states) around the Λ points is caused by the electron-lattice interaction. Reflecting such a strong coupling remarkable changes appear in the dispersion curves near the Fermi energy and the largest CDW gap is obtained to be 0.2 eV. We have also calculated a change of the density of states near the Fermi energy due to the superlattice formation. The result is consistent with that observed by angle-integrated photoemmision by Margaritondo et al. It is also shown that the magnitude of the lattice distortion observed at low temperatures can be explained in a way consistent with the lattice dynamics in the normal phase.     

Effects of annealing on gap states in amorphous Si films

Annealing behaviors of the activation energy for electrical conduction, the optical gap, and the spin density in amorphous Si are investigated. It is found that the Fermi level shifts downwards with the decrease of the spin density, increasing the decay length of the wave function of localized state at the Fermi level. The downward shift of the Fermi level suggests that the localized states in the upper energy region in the gap are annealed out more easily than those in the lower one.     

Ab initio study of water adsorption on TiO2-terminated (100) surface of SrTiO3 with and without Cr doping

Water molecule adsorption on TiO₂-terminated (100) surface of SrTiO₃ with and without Cr doping is investigated by first principle calculation based on density functional theory. The band gap is shrunk compared with that of bulk due to the existence of defect states on the surface and 3d states of dopants. As a result the absorption energy edge is reduced and locates in the visible region. When adsorbed on the surface, energy levels of water molecules as a whole are lowered with respect to the Fermi energy, but the higher levels are split and electrons are transferred from low levels to high levels due to the decrease of the density of states in low energy region. Weak bonding is formed between water hydrogen atoms and surface oxygen atoms. This bonding causes the electron transferring from substrate to molecule and the occupation of the corresponding states.     

BC5力学性质的第一性原理计算

采用平面波赝势密度泛函理论方法对0—60 GPa静水压下BC₅ 六角晶系P3m1和四方晶系I4m2结构的平衡态晶格常数、弹性常数、各向异性以及泊松比与Cauchy扰动进行了研究. 研究结果表明, BC₅的两种结构在高压下是稳定的, 且不可压缩性随着压强的增加而增大. 另外, 对其电子结构也进行了计算, 计算结果表明, BC₅存在一个较宽的带隙, 两种原子间有较强的共价杂化, 材料的性质主要由B的2p¹和C的2p²态电子共同决定. 压强对材料带隙和费米能级附近的态密度几乎没有影响, 只引起微小的漂移, 可推断其很好的高压稳定性.     

B-N共掺杂改善p型ZnO的理论分析

采用基于密度泛函理论的第一性原理赝势法对B缺陷在ZnO中的存在形式进行了理论分析,对B-N共掺杂ZnO体系的晶格结构、杂质形成能、杂质态密度及电子结构进行了系统的研究.研究表明,B缺陷在掺杂体系中主要以BZn的形式存在,这种结构会引起相应的晶格收缩;研究发现与以往的N掺杂相比,共掺结构具有更低的杂质形成能和更高的化学稳定性,因此更加适合掺杂.此外,共掺能够形成更低的受主能级,因而减小了受主的杂质电离能,提高了受主态密度;研究显示共掺结构下的杂质N原子与体相Zn原子之间的键合能力提高,受主原子得电子的能力增强,因此B-N共掺有望成为一种更为有效的p型掺杂手段.     

硼烯纳米带能带结构和态密度的第一性原理研究

基于密度泛函理论,采用第一性原理的方法计算H修饰边缘不同宽度硼稀纳米带的电荷密度、电子能带结构、总态密度和分波态密度。结果表明,硼烯纳米带的宽度大小影响着材料的导电性能,宽度5的硼烯纳米带是间接带隙简并半导体,带隙值为0.674 eV,而宽度7的硼烯纳米带却具有金属材料的性质。分波态密度表明,宽度5的硼烯纳米带的费米能级附近主要是由B-2s、2p电子态贡献,H-1s主要贡献于下价带且具有局域性,消除了材料边缘的不稳定性。宽度7的B-2p和H-1s电子态贡献的导带和价带处于主导地位,费米能级附近B-2p和H-1s电子态的杂化效应影响材料的整体发光性能。