Schottky Barrier Height Inhomogeneity of Ti／n—GaAs Contact Studied by the I—V—T Technique

The current-voltage characteristics of Ti/n-GaAs Schottky diodes measured over a temperature range of 78-299K have been interpreted on the basis of thermionic emission across an inhomogeneous Schottky contact.The experiment shows that the apparent barrier height (φap) increases from 0.437eV at 78K to 0.698eV at room temperature.the plot of φap versus 1/T does not exhibit a simple linear relationship over the whole temperature range,indicating that the barrier height distribution is more complicated than the frequently observed single Gaussian distribution.A new multi-Gaussian distribution model is developed.Our experimental results can be explained by a double Gaussian distribution of the barrier heights.The weight,the mean barrier height,and the standard deviation of the two Gaussian functions are 0.00001 and 0.99999,0.721 and 0.696,0.069 and 0.012eV,respectively.     

Multiple—Scattering of Near—Edge x—ray Absorption Fine Structure of Sulphur—Passivated InP（100） Surface

We use the multiple-scattering cluster method to calculated the sulphur 1s near-edge x-ray absorption fine structure (NEXAFS) of S-passivated InP(100) surface.The physical origins of the resonances in the NEXAFS have been unveiled.It is shown that the most important resonance is attributed to the photoelectron scattering between the central sulphur and the nearest indium atoms.The studies show that two S-S dimers with the bond lengths of 2.05A and 3.05A coexist in the surface,meanwhile the bridge and antibridge site adsorption of single S could not be ruled out.We support the scanning tunnelling microscopy result that the S-passivated InP(100) surface exhibits significant discorder.     

Potential energy curve study on the ^3Π electronic states of GaX （X=F,Cl, and Br） molecules

The potential energy curves （PECs） of the 3Π states of GaX （X=F, Cl, and Br） molecules are calculated using the multireference configuration interaction method with a large contracted basis set aug-cc-pV5Z. The PECs are accurately fitted to analytical potential energy functions （APEFs） using the Murrell–Sorbie potential function. The spectroscopic parameters for the states are determined using the obtained APEFs, and compared with the theoretical and experimental data available presently in the literature.     

Analytical potential energy function for the electronic states 2^∏1/2 and 2^∏3/2 of O^x2 （x=＋1, -1）

The splitting of potential energy levels for ground state X^2∏g of O^x2 （x = ＋1,-1） under spin-orbit coupling （SOC） has been calculated by using the spin-orbit （SO） multi-configuration quasi-degenerate perturbation theory （SO-MCQDPT）. Their Murrell-Sorbie （M S） potential functions are gained, and then the spectroscopic constants for electronic states 2^∏1/2 and 2^∏3/2 are derived from the M S function. The vertical excitation energies for O^x2 （x = ＋1,-1） are v[O2＋1^（2∏3/2→X^2∏1/2）] =195.652cm^-1, and v[O2^-1（2^∏1/2 →X^2∏3/2）] =182.568cm^-1, respectively. All the spectroscopic data for electronic states 2^∏1/2 and 2^∏3/2 are given for the first time.     

First principles study on the structural, electronic and optical properties of diluted magnetic semiconductors Zn1-xCoxX （X=S, Se, Te）

The electronic and optical properties of zincblende ZnX（X=S, Se, Te） and ZnX：Co are studied from density functional theory （DFT） based first principles calculations. The local crystal structure changes around the Co atoms in the lattice are studied after Co atoms are doped. It is shown that the Co-doped materials have smaller lattice constant （about 0.6%-0.9%）. This is mainly due to the shortened Co-X bond length. The （partial） density of states （DOS） is calculated and differences between the pure and doped materials are studied. Results show that for the Co-doped materials, the valence bands are moving upward due to the existence of Co 3d electron states while the conductance bands are moving downward due to the reduced lattice constants. This results in the narrowed band gap of the doped materials. The complex dielectric indices and the absorption coefficients are calculated to examine the influences of the Co atoms on the optical properties. Results show that for the Co-doped materials, the absorption peaks in the high wavelength region are not as sharp and distinct as the undoped materials, and the absorption ranges are extended to even higher wavelength region.     

Comparative study of adsorption characteristics of Cs on the GaN （0001） and GaN （0001） surfaces

The adsorption characteristics of Cs on GaN （0001） and GaN （0001） surfaces with a coverage from 1/4 to 1 monolayer have been investigated using the density functional theory with a plane-wave uttrasoft pseudopotential method based on first-principles calculations. The results show that the most stable position of the Cs adatom on the GaN （0001） surface is at the N-bridge site for 1/4 monolayer coverage. As the coverage of Cs atoms at the N-bridge site is increased, the adsorption energy reduces. As the Cs atoms achieve saturation, the adsorption is no longer stable when the coverage is 3/4 monolayer. The work function achieves its minimum value when the Cs adatom coverage is 2/4 monolayer, and then rises with Cs atomic coverage. The most stable position of Cs adatoms on the GaN （000i） surface is at H3 site for 1/4 monolayer coverage. As the Cs atomic coverage at H3 site is increased, the adsorption energy reduces, and the adsorption is still stable when the Cs adatom coverage is 1 monolayer. The work function reduces persistently, and does not rise with the increase of Cs coverage.     

Magnetic Transitions and Magnetoresistance of Y1—xDyxMn6Sn6（x=0.2 and 0.3）

Magnetic transitions and magnetoresistance of HfFe6Ge6-type Y1-xDyxMn6Sn6 (x=0.2 and 0.3) have been investigated in the temperature range of 5-380K. It was found that the strong exchange interaction between the Dy and Mn sublattices results in incomplete ferromagnetism at low temperatures. At higher temperatures, the metamagnetic transition from an antiferromagnetic state to a ferrimagnetic state can be induced by a fairly small threshold field or by increasing temperature. The magnetic transition is accompanied by a large magnetoresistance effect of about -29% and -16% at 5K for x=0.2 and 0.3, respectively.     

Analysis of the excited bottom and bottom-strange states B1（5721）, B2*（5747）,Bs1（5830）, Bs2*（5840）, BJ（5840） and BJ（5970） of the B meson family

In order to make a further confirmation of the assignments of the excited bottom and bottom-strange mesons B1(5721),B2^*(5747),Bs1(5830)and Bs2^*(5840)and identify possible assignments of BJ(5840)and BJ(5970),we study the strong decay of these states with the 3P0 decay model.Our analysis supports the assignments of B1(5721)and B2*(5747)as the 1P'1 and 1^3P2 states,and Bs1(5830)and Bs2^*(5840)as the strange partners of B1(5721)and B2^*(5747).Besides,we tentatively identify the recently observed BJ(5840)and BJ(5970)as the 2^3S1 and 13D3 states.It is noted that these conclusions need further confirmation by measurements of the decay channels BJ(5840)→Bπand BJ(5970)→Bπ.     

First-principles study of the structural,mechanical and electronic properties of ZnX204 （X=Al,Cr and Ga）

This paper performs first-principles calculations to study the structural, mechanical and electronic properties of the spinels ZnA1204, ZnGa2O4 and ZnCr2O4, using density functional theory with the plane-wave pseudopotential method. Our calculations are in good agreement with previous theoretical calculations and the available experimental data. The studies in this paper focus on the evolution of the mechanical properties of ZnAl2O4, ZnGa2O4 and ZnCr2O4 under hydrostatic pressure. The results show that the cubic phases of ZnAl2O4, ZnCa2O4 and ZnCr2O4 become unstable at about 50 GPa, 40 GPa and 25 GPa, respectively. From analysis of the band structure of the three compounds at equilibrium volume, it obtains a direct band gap of 4.35 eV for ZnA1204 and 0.89 cV for ZnCr2O4, while ZnGa2O4 has an indirect band gap of 2.73 eV.     

Atomic hydrogen induced step bunching and fabrication of quantum wire arrays on GaAs（311） A Substrate by molecular eam epitaxy

Atomic hydrogen assisted molecular beam epitaxy (MBE) is a novel type of epitaxial growth of nanostructures. The GaAs (311)A surface naturally forms one-dimensional step arrays by step bunching along the direction of 〈-233〉 and the space period is around 40nm. The step arrays extend over several μm without displacement. The InGaAs quantum wire arrays are grown on the step arrays as the basis. Our results may prompt further development of more uniform quantum wire and quantum dot arrays.     

Localized optical phonons in GaAs/AlAs superlattices grown on (311)A and (311)B surfaces

A study is reported of optical vibrational modes in [311]-grown GaAs/AlAs superlattices. An analysis of the TO and LO localized modes observed in IR reflectance spectra showed that the difference between the TO and LO mode frequencies in superlattices grown on (311)A and (311)B surfaces is due to the different localization lengths of these modes. The dispersion of transverse optical phonons in GaAs derived from IR reflectance spectra is in a good agreement with Raman scattering data. Fiz. Tverd. Tela (St. Petersburg) 40, 550–552 (March 1998)     

Raman study of confined TO phonons in GaAs/AlAs superlattices grown on GaAs (311)A and B surfaces

The use of Raman scattering in different polarization geometries makes it possible to observe the splitting of transverse optical (TO) phonon modes confined in GaAs/AlAs superlattices grown on faceted GaAs (311)A surfaces. The frequencies of TO modes with atomic displacements in the direction along the facets were observed to be higher than in the transverse one. Increased splitting, up to 3.5 cm ^− 1, was observed for (311)A superlattices when the average thickness of the GaAs layers was 6 monolayers or less. The splitting was absent in superlattices grown on (311)B surfaces under the same conditions. The effect of splitting is reputed to be caused by corrugation of GaAs/AlAs (311)A interfaces and formation of lateral superlattices or arrays of quantum wires, depending on the GaAs layer thickness.     

Relaxation and electronic states of Au(100), (110) and (111) surfaces

Using a first-principles method based on density functional theory, we investigate the surface relaxation and electronic states of Au(100), (110) and (111) surfaces. The calculated results show that the relaxations of the (100) and (110) surfaces of the metal are inward relaxations. However, the Au(111) surface shows an ‘anomalous’ outward relaxation, although several previous theoretical studies have predicted inward relaxations that are contrary to the experimental measurements. Electronic densities of states and the respective charge density distribution along the Z-axis of the relaxed surfaces are analyzed, and the origin of inward and outward relaxation is discussed in detail.     

Tight-binding calculations of (111) surface densities of states of Ge and GaAs

We have used the tight-binding method to calculate the local densities of states of unreconstructed Ge (111) and GaAs (111), ($\text{111}$) surfaces. In the unrelaxed surface configuration we find two types of states for each surface. The effects of relaxation on Ge surface states are also discussed.     

First principles calculations of relationship between the Cu surface states and relaxations

In this paper the relationship between the surface relaxations and the electron density distributions of surface states of Cu(100), Cu(110), and Cu(111) surfaces is obtained by first-principles calculations. The calculations indicate that relaxations mainly occur in the layers at which the surface states electrons are localized, and the magnitudes of the multilayer relaxations correspond to the difference of electron density of surface states between adjacent layers. The larger the interlayer relaxation is, the larger the difference of electron density of surface states between two layers is.     

Observation of LO-phonon localization in GaAs quantum wires on faceted (311)A surfaces

The localization of longitudinal optical phonons in GaAs/AlAs lateral superlattices and quantum wires grown on faceted GaAs (311)A surfaces are investigated by means of Raman scattering spectroscopy. The frequencies of the localized phonons are found to decrease as the average thickness of the GaAs layer is decreased from 21 to 15 Å. As the GaAs thickness is decreased further to 11.3 and 8.5 Å, the frequencies of the localized phonons increases sharply in connection with the formation of an array of quantum wires. The frequencies calculated in a two-dimensional chain model agree with the experimental values. This makes it possible to interpret the increase in the frequencies of localized phonon states as being the result of the quantization of phonons in the array of one-dimensional objects. The results obtained support the model of GaAs (311)A surface faceting with a facet height of 10.2 Å. Pis’ma Zh. éksp. Teor. Fiz. 63, No. 12, 942–946 (25 June 1996)     

Tilted electric field effects on the electronic states in a GaAs quantum disk

In the present work we report the effects of a geometrical confinement and tilted applied electric field on the electronic energy levels in a semiconducting quantum disk. Calculations are performed in the effective mass approximation and using a variational method. The results can be summarized as follows: (1) due to the infinite confinement along the all directions of the heterostructure, the variational calculation with two parameters for tilted applied electric field can be treated with two independent each other variational parameters; (2) the magnitude of the energy shift is an increasing function of the applied electric field; (3) the effects of the applied electric field are magnified as the dimensions of the heterostructure (height and radius) grow; and finally (4) for large enough applied electric field the energy shift is a linear function of the applied electric field.     

石墨烯在Ni(111)表面生长机理的紧束缚计算研究

本文采用SCC-DFTB方法,研究了石墨烯在Ni金属(111)表面上的生长机理及在台阶面生长情况.结果分析表明,苯环在Ni表面吸附时以界面fcc构型总能最低,结构最为稳定.边缘生长时,附着在衬底表面上的石墨烯层中C原子活性从边缘向中间逐渐降低.在由(111)晶面和(1-11)晶面相交形成的台阶面上,石墨烯片层可连续生长,同时相对衬底表面发生一定偏转,在较大面积时将出现缺陷.改善石墨烯与衬底台阶处的界面不匹配情况将有利于其大面积高质量生长.     

VC(001)弛豫表面构型与电子结构第一性原理研究

用第一性原理方法对VC(001)清洁表面的构型和电子结构进行了详细研究，与TiC(001)面类似，VC(001)面弛豫后形成表面皱褶，其表层V原子和C原子分别朝体相和真空方向移动. 能带计算结果表明，过渡金属碳化物(001)面的能带结构符合刚性带理论模型. 对于VC(001)面，表面态主要处在-30eV附近，其主要成分为表层C原子的2pz轨道. 此外，以表层V原子的3d轨道成分为主的表面态出现在费米能级附近，由于这些表面态以表面法线方向的轨道(3d２z和3dxz/dyz)为主要成分，因此在表面反应中将起到重要作用，从而体现出与TiC(001)面不同的反应性质. 关键词： 过渡金属碳化物 表面态 能带结构