Influence of Ring Oxidation-Induced Stack Faults on Efficiency in Silicon Solar Cells

We observe a strong correlation between the ring oxidation-induced stack faults (OISF) formed in the course of phosphor diffusion and the efficiency of Czochralski-grown silicon solar cells. The main reason for ring-OISF formation and growth in substrate is the silicon oxidation and phosphorus diffusion process induced silicon self-interstitial point defect during POCl₃ diffusion. The decreasing of minority carrier diffusion length in crystal silicon solar cell induced by ring-OISF defects is identified to be one of the major causes of efficiency loss.     

Effects of Substrate Hydrophobicity/Hydrophilicity on Height Measurement of Individual DNA Molecules

Effects of substrate hydrophobicity/hydrophilicity on height measurement of individual ds-DNA molecules are investigated with tapping mode atomic force microscopy （TMAFM） and vibrating mode scanning polarization force microscopy （VSPFM）. The measured heights of ds-DNA on hydrophobic highly oriented pyrolytic graphite （HOPG） are remarkably less than those on hydrophilic bare mica and Ni^2＋ treated mica in both TMAFM and VSPFM. By analysing the results, we propose that the hydrophobicity/hydrophilicity of substrate can greatly influence the height measurement of DNA molecules.     

Large Relative Raman Shift for Molecules Adsorbed on Metallic Nano-particles

The enhancement of two order-of-magnitudes is observed in surface-enhanced Raman spectroscopy （SERS） of gases （CO, C2H2, C2H4, etc） adsorbed on nitric acid-roughened metal foil. In addition, some Raman lines of gases adsorbed on these active substrates show larger frequency shifts and linewidth broadening, compared with the Raman spectroscopy of free gases. Using the two-oscillator electromagnetic model, we explain this phenomenon. It is related to the large non-regular particles on the active substrate we prepared. It is found that the parameters of the surface-plasmon dispersion, the distance of molecules from the surface and the radius of particles play crucial roles on the relative large Raman shifts.     

液态甲烷的高温密度物态方程理论研究

 采用热力学统计理论研究了液态甲烷在高温高压下分子分解反应特点及该体系的物态方程。着重讨论了体系中CH₄-H₂分子间有效势对体系化学反应平衡及物态方程的影响,并根据实验Hugoniot点(p_H, V)优化确定出其exp-6势函数中的参数值。该势函数的排斥部分值比理想混合条件下Lorentz-Berthelot规则给出的势函数值低约50%,预示着高压下CH₄和H₂之间存在着某种亲合性。用该势函数计算得到的p-T线与现有的两个实验点符合很好。还讨论了CH₄-H₂之间的有效作用势参数对CH₄分子冲击离解度（x）的影响。     

Fabrication of Nanoimprint Stamp Using Interference Lithography

Interference lithography is used to fabricate a nanoimprint stamp, which is a key step for nanoimprint lithography. A layer of chromium in thickness of about 20 nm is deposited on the newly cleaned fused silica substrate by thermal evaporation, and a layer of positive resist in thickness of 150nm is spun on the chromium layer. Some patterns, including lines, holes and pillars, are observed on the photoresist film by exposing the resist to interference patterns and they are then transferred to the chromium layer by wet etching. Fused silica stamps are fabricated by reactive ion etching with CHF3/O2 as etchants using the chromium layer as etch mask. An atomic force microscope is used to analyse the pattern transfer in each step. The results show that regular hole patterns of fused silica, with average full width 143nm at half maximum （FWHM）, average hole depth of 76nm and spacing of 450nm, have been fabricated. The exposure method is fast, inexpensive and applicable for fabrication of nanoimprint stamps with large areas.     

Design and First-principles Study of a Fullerene Molecular Device

By using open-ended armchair （6, 6） single-wall carbon nanotubes as electrodes, we investigate the electron transport properties of an all-carbon molecular junction based on the C82 molecule. We find the most stable system among different isomers by performing structural optimization calculations of the Cs2 isomers and the C82 extended molecules. The calculated results show that the C82 -C2 （3） isomer and the C82 extended molecule with C82-C2 isomer are most stable. For the all-carbon hybrid system consisting of C82-C2 extended molecules, it is shown that the Landauer conductance can be tuned over several orders of magnitude both by changing the distance between two electrodes and by changing the orientation of the C82 molecule or rotating one of the tubes around the symmetry axis of the system at a fixed distance. Also, we find the most stable distance between two electrodes from the total energy curve. This fact could make this all-carbon molecular system a possible candidate for a nanoelectronic switch. Moreover, we interpret the conductance mechanism for such a molecular device.     

Film Thickness Dependence of Rectifying Properties of La1.85Sr0.15CuO4/Nb-SrTiO3 Junctions

In this work, p-n junctions are made from directly depositing optimal doped La1.85Sr0.15CuO4 （LSCO） films on n-type Nb-doped SrTiO3 substrates. Film thickness controlled rectifying behaviors are strikingly displayed. The starting points of the diffusion voltage reduction Vd-on change clearly with varying film thickness. Vd-on and Tc coincide with each other when the film thickness is larger than 300 nm, indicating a close relation between the two parameters. However, when the film is very thin （〈 350 nm） a departure between the two parameters was also observed. A possible reason for this is discussed within the framework of an inhomogeneous Sehottky contact. Enhanced interface inhomogeneity due to the tensile strain appears to be the origin.     

Structural Stabilities of Ordered Arrays of Nb4 Clusters on NaCl(100) Surface

Adsorption of ordered (2×2) arrays of Nb₄ clusters on the insulating surface of NaCl(100) is studied by the first-principles calculations within the density functional theory. The calculations on the relaxed geometries and cohesive energies show that both the tetrahedron and quadrangle-Nb₄ can be stably adsorbed on this substrate, which may have important applications. The adsorption of quadrangle-Nb₄ on the NaCl(100) surface is more stable than that of tetrahedron-Nb₄. Both the Nb₄ clusters studied and a single Nb atom prefer the top site of the Cl atom in the NaCl(100) surface. Electronic structure analysis suggests that the interactions between the Nb₄ clusters and the substrate are weak     

Electronic Transport in Molecular Junction Based on C20 Cages

Choosing closed-ended armchair （5, 5） single-wall carbon nanotubes （CCNTs） as electrodes, we investigate the electron transport properties across an all-carbon molecular junction consisting of C20 molecules suspended between two semi-infinite carbon nanotubes. It is shown that the conductances are quite sensitive to the number of C20 molecules between electrodes for both configuration CF1 and double-bonded models： the conductances of C20 dimers are markedly smaller than those of monomers. The physics is that incident electrons easily pass the C20 molecules and are predominantly scattered at the C20-C20 junctions. Moreover, we study the doping effect of such molecular junction by doping nitrogen atoms substitutionally. The bonding property of the molecular junction with configuration CF1 has been analysed by calculating the Mulliken atomic charges. Our results have revealed that the C atoms in N-doped junctions are more ionic than those in pure-carbon ones, leading to the fact that N-doped junctions have relatively large conductance.     

Adsorption and Reaction of CO on （100） Surface of SrTiO3 by Density Function Theory Calculation

Adsorption and reaction of CO on two possible terminations of SrTiO3 （100） surface are investigated by the first-principles calculation of plane wave ultrasoft pseudopotentiai based on the density function theory. The adsorption energy, Mulliken population analysis, density of states （DOS） and electronic density difference of CO on SrTiO3 （100） surface, which have never been investigated before as far as we know are performed. The calculated results reveal that the Ti-CO orientation is the most stable configuration and the adsorption energy （0.449eV） is quite small. CO molecules adsorb weakly on the SrTiO3 （100） surface, there is predominantly electrostatic attraction between CO and the surface rather than a chemical bonding mechanism.     

Evolution of Ge and SiGe Quantum Dots under Excimer Laser Annealing

We present different relaxation mechanisms of Ge and SiGe quantum dots under excimer laser annealing. Investigation of the coarsening and relaxation of the dots shows that the strain in Ge dots on Ge films is relaxed by dislocation since there is no interface between the Ge dots and the Ge layer, while the SiGe dots on Si0.77Ge0.23 film relax by lattice distortion to coherent dots, which results from the obvious interface between the SiGe dots and the Si0.77Ge0.23 film. The results are suggested and sustained by Vanderbilt and Wickham＇s theory, and also demonstrate that no bulk diffusion occurs during the excimer laser annealing.     

Langmuir-Blodgett film and nematic interface

The orientation induced by a Langmuir-Blodgett film on a Nematic Liquid Crystal (NLC) is theoretically analyzed. We show that the effective surface energy is due to different contributions connected with steric and van der Waals interactions between the nematic and the solid substrate. The analysis shows that the Langmuir-Blodgett film orientation depends on the surface density of the molecules. The initial homeotropic orientation may become unstable giving rise to a tilted film. The average orientation of the nematic molecules is also analyzed. We show that, in the event in which the steric interaction Nematic-Langmuir-Blodgett film is very large with respect to the dispersion interaction Nematic-Substrate, the nematic orientation coincides with the one of the film. On the contrary, when the two interactions are comparable, the orientation of the two media may differ. In particular, we analyze how the stable orientation depends on the surface molecular density of the film.     

Attachment limited versus diffusion limited nucleation of organic molecules: Hexaphenyl on sputter-modified mica

The nucleation and growth of organic molecules is usually discussed in the framework of diffusion limited aggregation (DLA). In this letter we demonstrate for the rod-like organic molecules hexaphenyl (6P) on sputter-modified mica, that under specific experimental conditions the nucleation has to be described by attachment limited aggregation (ALA). The crucial parameter for the growth mode is the roughness of the substrate surface, as induced by ion sputtering. With decreasing surface roughness the diffusion probability of the molecules increases and the growth mode changes from DLA to ALA. This was derived from the deposition rate dependence of the island density. A critical size of i = 7 molecules was determined for the nucleation of 6P on a moderately sputtered mica surface.     

Comparison of Gain Properties with Electron--Electron and Electron--LO-Phonon Interactions in Quantum Cascade Structure

The gain properties of （A1N）m/（GaN）n superlattice-based quantum cascade structure axe investigated by using a nonequilibrium Green＇s function （NGF） theory. In this theory, the electron-electron interaction and electron- LO-phonon interaction axe both considered. The gain spectra of QCL axe calculated from some current-driven items, which are derived from these two interactions. The results show that the effect of the electron-electron interaction is notable in the low-photon-energy range and the electron-LO-phonon interaction only takes effect in the high-photon-energy range, where photon energy is close to or larger than LO-phonon energy of GaN materials.     

金属薄膜在云母与富勒烯衬底上的电阻弛豫现象

超高真空环境中，在云母和富勒烯衬底上蒸镀半连续的Nb和Ag膜，同时对其进行了原位电阻测量．在人为地突然中断蒸镀之后的10min内，仔细研究了样品电阻随时间的自动缓变过程（弛豫）．实验发现，Nb/云母和Ag/C₆₀样品的电阻随时间缓慢增加，Ag/云母样品的电阻随时间逐渐减小．样品弛豫的强度与衬底温度和金属膜厚度密切相关．分析表明，衬底上的金属原子徙动会引起金属岛的边际形变以及岛间融合，这是薄膜电阻弛豫的主要原因．电阻弛豫的方向与强度反映了金属膜/衬底系统的界面活性．衬底表面的缺陷也会影响这一弛豫过程．从微观的原子运动和宏观的热力学平衡这两方面描述了弛豫过程 关键词：     

Lanthanide ion induced formation of stripes domain structure in phospholipid Langmuir-Blodgett monolayer film observed by atomic force microscopy

Long-range ordered stripes domain structures were observed in Dipalmitoylphosphatidylcholine (DPPC) Langmuir-Blodgett monolayer film which was spread on the subphase of lanthanide ion (Eu³⁺) solution and transferred to a freshly cleaved mica substrate by vertical deposition. This novel phenomenon was discussed in terms of the competitive interaction of dipole-dipole and electrostatic interactions of the DPPC molecules combined with lanthanide ions with those DPPC molecules free of lanthanide ions.     

A Thin Liquid Film and Its Effects in an Atomic Force Microscopy Measurement

Recently, it has been observed that a liquid film spreading on a sample surface will significantly distort atomic force microscopy （AFM） measurements. In order to elaborate on the effect, we establish an equation governing the deformation of liquid film under its interaction with the AFM tip and substrate. A key issue is the critical liquid bump height yoc, at which the liquid film jumps to contact the AFM tip. It is found that there are three distinct regimes in the variation of yoc with film thickness H, depending on Hamaker constants of tip, sample and liquid. Noticeably, there is a characteristic thickness H^＊ physically defining what a thin film is; namely, once the film thickness H is the same order as H^＊, the effect of film thickness should be taken into account. The value of H^＊ is dependent on Hamaker constants and liquid surface tension as well as tip radius.     

Influence of Different Substrates on Laser Induced Damage Thresholds at 1064nm of Ta2O5 Films

Ta2O5 films are prepared on Si, BK7, fused silica, antireflection （AR） and high reflector （HR） substrates by electron beam evaporation method, respectively. Both the optical property and laser induced damage thresholds （LIDTs） at 1064 nm of Ta2O5 films on different substrates are investigated before and after annealing at 673 K for 12 h. It is shown that annealing increases the refractive index and decreases the extinction index, and improves the O/Ta ratio of the Ta2O5 films from 2.42 to 2.50. Moreover, the results show that the LIDTs of the Ta2O5 films are mainly correlated with three parameters： substrate property, substoichiometry defect in the films and impurity defect at the interface between the substrate and the films. Details of the laser induced damage models in different cases are discussed.     

Interactions between coadsorbed species on the Rh(111) surface as a function of the separation distance between them

The interaction energies as a function of the separation distance between two molecules of CO and between CO and H or O coadsorbed on the Rh(111) surface have been calculated by the Extended Hückel Method. Weak interactions of the order of a few hundredths of eV occur between the adsorbates via the metal lattice. The interaction energy is found to change its signs as the distance between the adsorbates increases. For first neighbor occupation sites the interaction energies are positive. Second and third neighbor interaction energies between CO and CO are, however, negative, the latter being stronger than the former. The interaction energies between CO and H or O are positive for first and second order neighbors and, in general, negative for third order neighbors. The computed interaction energies allow one to explain the observed LEED patterns of adsorbed CO at low temperatures. The compression of the p(2 × 2) LEED structure of CO to the (√3 × √3)R30° structure, induced by the subsequent exposure to hydrogen or oxygen, is explained on the basis of the more favorable interaction energies when CO and H, or CO and 0 are segregated.     

Lattice Dynamical Simulation of Guest-Host Interaction in N2 Clathrate Hydrate

We perform the lattice dynamical simulation studies of hydrate host lattice interacting with Xe, Ar, and N2 atoms/molecules. The calculated results show that the well-defined peaks （2.0meV and 3.8meV） and another peak （6.2 me V） are assigned to the vibrations of N2 molecules in large and small cages, respectively. It is confirmed that the double N2 molecule occupancies of large cage lead to filling of the mode gap between the small cage and the large cage.