外电场作用下TiO光激发特性研究

利用密度泛函BLYP方法优化得到了TiO分子的稳定构型,并计算了TiO分子基态在外场作用下前线轨道变化情况,然后利用杂化组态相互作用CIS-DFT方法,比较了TiO分子在外电场下的激发特性.结果表明,在一定的电场范围内,随着电场的增大,α轨道的最高占据轨道与最低空轨道能隙逐渐变小,β轨道能隙逐渐变大,同时可跃迁的低激发态跃迁波长随电场的增大而变长,高激发态波长变化相对复杂,且基态跃迁至激发态的耦合强度随外电场的增大而加强.     

基于石墨烯电极的Co-Salophene分子器件的自旋输运

采用基于非平衡格林函数结合第一性原理的密度泛函理论的计算方法,研究了基于锯齿型石墨纳米带电极的Co-Salophene分子器件的自旋极化输运性质.计算结果表明,当左右电极为平行自旋结构时,自旋向上的电流明显大于自旋向下的电流,自旋向下的电流在[-1V,1V]偏压下接近零,分子器件表现出优异的自旋过滤效应.与此同时,在自旋向上电流中发现负微分电阻效应.当左右电极为反平行自旋结构时,器件表现出双自旋过滤和双自旋分子整流效应.除此之外,整个分子器件还表现出较高的巨磁阻效应.通过分析器件的自旋极化透射谱、局域态密度、电极的能带结构和分子自洽投影哈密顿量,详细解释该分子器件表现出众多特性的内在机理.研究结果对设计多功能分子器件具有重要的借鉴意义.     

An ab initio study on the effect of junctions on transport characteristics of nitrogen and aluminum mixed chain

We have studied the effect of junctions on transport characteristics of Nitrogen and Aluminum (AlN)_n (n represents the number of “AlN” units) mixed chain between Al (100) electrodes by using the first-principle based on density functional theory and non-equilibrium Green's function in this paper. From the results of the study, the longer the atomic chain, the weaker the coupling between the atom chain and the electrodes. When n?>?2, the equilibrium conductance in Fermi level is very small and tends to zero, in a non-conducting state. In the case of bias, when the bias voltage increases, the resonance transmission peaks move from the Fermi level. When the bias is increased to 4?V, the device is in the cut-off in the energy region of -2–0?eV, there are several resonant transmittance peaks at the same time in the energy region of 0–2?eV, showing a good diode behavior.     

First-principles Study of Electron Transport Through Oligoacenes

利用非平衡格林函数和电子密度泛函理论研究了多并苯分子结(多并苯分子末端通过硫原子以串联和并联方式连接在两个Au(111)表面之间)的电子输运特性．在小偏压下,多并苯分子结的电子输运性能主要取决于来自最高占据分子轨道的透射输运峰的尾部在费米能级附近的贡献．随着多并苯分子中苯环个数的增加,串联型多并苯分子的零偏压电导值先减少后变大,它既不遵循指数衰减规律,也没有表现出振荡现象,而并联型分子结的零偏压电导值随苯环个数的增加而单调增加．理论计算结果表明,分子轨道空间分布图、能隙变化以及费米能级所处位置可以用来阐明多并苯分子结的电子输运机     

Interaction induced light scattering in orientationally disordered crystals: the translational phonon region

We have derived an expression for the light scattering spectrum of a crystal in which the mechanically regular sites are occupied by point polarizable orientationally disordered molecules when the polarizabilities are assumed to depend on the positions of the surrounding atoms (interaction induced polarizability fluctuations).

Owing to the ‘electrical’ disorder properties of the system all phonons can contribute to the anisotropic scattering measured in all polarization configuration with wavevector, branch index and polarization dependent coefficients. Assuming short range interaction induced polarizabilities we show that the temperature reduced intensity I(ω)/[n(ω) + 1] is given by a superposition of the Brillouin zone centre symmetry ‘projected’ density of states with polarization dependent coefficients. These coefficients are found to be essentially frequency independent for all the projections, exception made for those corresponding to the acoustic phonons. For the acoustic branches the coefficients vanish in a first approximation. They can however be treated on more rigorous grounds and, as already found by other authors, their contribution is proportional to the density of states multiplied by ω².

In addition zone centre (k?0) totally symmetric phonons can also be present in the ‘isotropic’ term (which appears only in the polarized VV configuration).

A procedure is suggested to obtain the total density of states from the spectra measured in different polarization configurations.     

磁电双层膜层间耦合的弹性力学研究

基于磁致伸缩相与压电相的本构方程,应用弹性力学模型,简要介绍了如何推导自由状态的磁电双层膜纵向、横向磁电(ME)电压系数. 并采用相应的材料参数计算了La_07Sr_03MnO₃-Pb(Zr,Ti)O₃ (LSMO-PZT),Tb_1-xDy_xFe_2-y(TDF)-PZT双层膜中的磁电电压系数,具体分析了其与压电相 关键词： 磁电效应 双层膜 TDF LSMO PZT     

电子横向运动对共振隧穿的影响

讨论了电子横纵方向运动耦合时的隧穿现象,对CdSe/Zn1-xCdxSe方形双势垒结构和抛物形双势垒结构的数值计算表明,在零偏压和非零偏压情况下,电子横向运动对共振隧穿的影响是不容忽略的。     

三明治结构Tan(B3N3H6)n+1 团簇的磁性和量子输运性质

利用密度泛函理论和非平衡格林函数方法, 本文对小尺寸团簇Ta_n(B₃N₃H₆)_n+1 (n ≤ 4)的磁性和量子输运性质进行了系统的研究. 计算结果表明, 此类体系采用三明治结构作为其基态并且具有较高的稳定性. 体系的磁矩随团簇尺寸的增大而线性增大. 当把Ta_n(B₃N₃H₆)_n+1团簇耦合到Au电极上时, 形成的Au-Ta_n(B₃N₃H₆)_n+1-Au体系在有限偏压下展示出了较强的自旋过滤能力, 因而可以被看做是一类新型的低维自旋过滤器.     

Kernquadrupolwechselwirkung für Elektronenkonfigurationen vom Typ s p d und Anwendung auf das Lanthan I-Spektrum

The electrostatic and spin-orbit matrices are calculated for spd configurations in LS-coupling using the sp-parent system. Diagonalizing the energy matrices by an electronic computer approximative eigenvectors in intermediate coupling for states of the configuration 5d6s6p in the lanthanum I-spectrum were received. For the interpretation of several new hfs data obtained by levelcrossing – technique a compact formula for the quadrupole interaction in jj – coupling has been derived. In addition the complete quadrupole interaction matrices in LS-coupling for spd configurations are given including relativistic corrections. As an application the hfs interaction in the configuration 5d6s6p of the lanthanum I-spectrum was discussed.     

A comparative study of electron transport in benzene molecule covalently bonded to gold and silicon electrodes for pioneering the electron transport properties of silicon quantum dot-molecule hybrid polymers

In order to pioneer the electron transport properties of silicon (Si) quantum dot-molecule hybrid polymers, we investigate the electron transport properties of the benzene molecule in silicon (Si) semiconductor electrodes, based on nonequilibrium Green's function (NEGF) method coupled with density functional theory (DFT), in comparison with conventional gold (Au) metal electrodes, with three different anchoring linker groups: thiol for dithiol-benzene (DTB), methylene for dimethyl-benzene (DMB), and direct bonding for benzene (Ph). It is interestingly found that, due to band gap nature of the Si semiconductor electrodes, the molecular junctions with the Si electrodes show no current up to the bias voltage of around 0.8 V. In addition, the DTB molecular junctions in the Si semiconductor electrodes connected with Si–S bond show higher conducting properties than other DMB and Ph molecular junctions directly coupled to the electrodes with the Si–C bonds (DMB < Ph < DTB). The electron transport properties of the molecules in the two different electrodes are analyzed on the basis of the understanding transmission spectra, projected density of states (PDOS), and molecular orbitals. We believe that the use of thiol linker may open new possibility in the molecular electronics with the Si semiconductor electrodes and the Si QD-molecule hybrid polymers concept.     

First-principles study of transport of V doped boron nitride nanotube

We perform first-principles calculations of spin-dependent quantum transport in V doped boron nitride nanotube: the junction of pristine (6,0) boron nitride nanotube in contact with V doped (6,0) boron nitride nanotube electrodes. Large tunnel magnetoresistance and perfect spin filtration effect are obtained. The zero bias tunnel magnetoresistance is found to be several thousand percent, it reduces monotonically to zero with a voltage scale of about 0.65 V, and eventually goes to negative values after the bias of 0.65 V. The ratio of spin injection is above 95% till the bias of 0.85 V and is even as large as 99% for the bias from 0.25 eV to 0.55 eV when the magnetic configurations of two electrodes are parallel. The understanding of the spin-dependent nonequilibrium transport is presented by investigating microscopic details of the transmission coefficients.     

First-principles study of current–voltage characteristics of two-terminal carbon nanostructures

We present the first-principles investigation of the transport properties of nanotubes connected to metal electrodes under external bias potential. We have developed the technique to calculate the current–voltage (I–V) curves by using the local-density approximation in the density-functional theory. We apply this technique to Al-nanotube-Al systems with different contact geometries regarding the position, the orientation, and the distance of nanotube to the electrode. These different geometries at contact can play an important role in the transport properties. The I–V curves have the different behaviors although the nanotube is connected to the same electrode. The transmission rate from one electrode to the other electrode shows strong dependence on the contact geometry.     

Heat dissipation in two-terminal Benzene junction

We investigate the heat dissipation mechanism in the Benzene molecular junctions. Using the tight-binding model and the generalised Green’s function formalism, heat dissipation in the electrodes is studied numerically. Results reveal a strong dependence of heat dissipation on the transmission characteristics and the bill polarity. For a pure Benzene molecular junctions, regardless the electrodes positions, namely meta, ortho and para configurations, heat dissipates in a symmetric fashion at both electrodes and does not rely on the bias polarity. This feature is a consequence of a symmetric transmission function over the energy spectrum of incoming electrons. Introducing a single impurity on the Benzene molecule, we force the model to lose its particle-hole symmetry and a drastic change occurs in the heat dissipation of the junction.     

外电场作用下二氧化硅分子的光激发特性研究

采用密度泛函B3P86和组态相互作用方法在6-311G**基组水平上计算了二氧化硅分子从基态到前5个激发态的跃迁波长、振子强度、自发辐射系数A_n0和吸收系数B_0n（n=1—5）.研究了外电场对二氧化硅分子激发态的影响规律. 结果表明,随外电场强度增大,最高占据轨道与最低空轨道能隙变小,占据轨道的电子易于激发至空轨道. 因而在外场作用下分子易于激发. 关键词： 2')" href="#">SiO₂ 激发态 外电场     

Zn1-xMnxS(001)稀磁半导体薄膜的能量稳定性、磁性和电子结构

通过基于广义梯度近似的总能密度泛函理论研究不同Mn掺杂浓度的ZnS(001)薄膜的电学和磁学特性. 计算单个Mn原子和两个Mn原子处于各种掺杂位置及不同的磁耦合状态时的能量稳定性.计算了单个Mn原子掺杂和两个Mn原子掺杂的ZnS(001)薄膜的态密度. 不同掺杂组态的p-d杂化的程度不同. 不同掺杂组态,Mn原子所处的晶场环境不同,所以不同掺杂组态的Mn的3d分波态密度峰的劈裂有很大的不同. 掺杂两个Mn原子时,得到三种稳定组态的基态都是反铁磁态. 分析了以上三种能量稳定的组态中,两个Mn原子在不同磁耦合状态下的3d态密度图. 当两原子为铁磁耦合时,由于d-d电子相互作用,使反键态的态密度峰明显加宽. 随着Mn掺杂浓度的增加,Mn原子有相互靠近,并围绕S原子形成団簇的趋势. 对于这样的组态,Mn原子之间为反铁磁耦合能量更低.     

Theoretical investigations on the orientational dependence of electron transport through porphyrin molecular wire

The effect of molecular orientation on the electron transport behavior of single porphyrin sandwiched between two gold (111) electrodes is investigated by density functional theory calculations combined with non-equilibrium Green’s function method. The results show that the porphyrin with parallel connection to gold (111) electrodes is more conductive than the porphyrin with diagonal connection to gold (111) electrodes. The mechanism of the difference of electron transport for these two molecular junctions is analyzed from the transmission spectra and the molecular projected self-consistent Hamiltonian states. It is found that the intrinsic nature of the molecule, such as the π-conjugated framework and the strength of molecule–electrode coupling, are the essential reason for generating this difference of electron transport for the two molecular systems.     

SiOx interlayer to enhance the performance of InGaZnO-TFT with AlOx gate insulator

We have fabricated indium–gallium–zinc (IGZO) thin film transistor (TFT) using SiO_x interlayer modified aluminum oxide (AlO_x) film as the gate insulator and investigated their electrical characteristics and bias voltage stress. Compared with IGZO-TFT with AlO_x insulator, IGZO-TFT with AlO_x/SiO_x insulator shows superior performance and better bias stability. The saturation mobility increases from 5.6 cm²/V s to 7.8 cm²/V s, the threshold voltage downshifts from 9.5 V to 3.3 V, and the contact resistance reduces from 132 Ωcm to 91 Ωcm. The performance improvement is attributed to the following reasons: (1) the introduction of SiO_x interlayer improves the insulator surface properties and leads to the high quality IGZO film and low trap density of IGZO/insulator interface. (2) The better interface between the channel and S/D electrodes is favorable to reduce the contact resistance of IGZO-TFT.     

The effects of contact configurations on the rectification of dipyrimidinylben diphenyl diblock molecular junctions

The transport properties of a conjugated dipyrimidinyl-diphenyl diblock oligomer sandwiched between two gold electrodes, as recently reported by [Díez-Pérez et al. Nature Chem. 1 635 (2009)], are theoretically investigated using the fully self-consistent nonequilibrium Green's function method combined with density functional theory. Two kinds of symmetrical anchoring geometries are considered. Calculated current-voltage curves show that the contact structure has a strong effect on the rectification behaviour of the molecular diode. For the equilateral triangle configuration, pronounced rectification behaviour comparable to the experimental measurement is revealed, and the theoretical analysis indicates that the observed rectification characteristic results from the asymmetric shift of the perturbed molecular energy levels under bias voltage. While for the tetrahedron configuration, both rectification and negative differential conductivity behaviours are observed. The calculated results further prove the close dependence of the transporting characteristics of molecular junctions on contact configuration.     

Low-bias negative differential resistance in combined nanostructure of two zigzag-edged trigonal graphenes

Using the density functional theory combined with the non-equilibrium Green's function method, we have investigated the electron transport properties of combined nanostructures of two zigzag-edged trigonal graphenes linked by their vertex carbon atoms bridged between two gold electrodes. The results show that obvious negative differential resistance behavior can be obtained at low bias (0.3 V) in such combined systems. The observed low-bias negative differential resistance behavior is analyzed by the bias-dependent transmission spectra, projected density of states, and voltage drop.     

First-principles investigation on transport properties of NiO monowire-based molecular device

The electronic transport properties of novel NiO monowire connected to the gold electrodes are investigated using density functional theory combined with nonequilibrium Green's functions formalism. The densities of states of the monowire under various bias conditions are discussed. The transport properties are discussed in terms of the transmission spectrum and current–voltage characteristics of NiO monowire. The transmission pathways provide the insight to the transmission of electrons along the monowire. With different bias voltages, current in the order of few microampere flows across the monowire. The applied voltage controls the flow of current through the monowire, which can be used to control the current efficiently in the low order of magnitude in the molecular device.