Simulation of surfactant effect on growth of metal homoexpitaxial Sb－Ag/Ag(111)

A kinetic Monte Carlo simulation is performed in order to study the effect of Sb atoms as a surfactant on the growth of Ag on Ag(111). In our model the repulsive mechanism in which the surfactant Sb atoms repel diffusing Ag adatoms, and the exchange mechanism between Ag and Sb atoms, are considered. Our simulations show that the effects of Sb atoms for Ag/Ag(111) growth system are mainly to increase the chances for Ag atoms to overcome the Ehrlich--Schwoebel barrier both in the interlayer growth and along the edge diffusion. The influence of the coverage of Sb atoms and substrate temperature on the growth of Ag/Sb/Ag(111) is discussed.     

Simulation of surfactant effects on the growth of metal homoexpitaxial Sb-Ag/Ag(111)

A kinetic Monte Carlo simulation is performed in order to study the effect of Sb atoms as a surfactant on the growth of Ag on Ag(111).In our model the repulsive mechanism in which the surfactant Sb atoms repel diffusing Ag adatoms,and the exchange mechanism between Ag and Sb atoms,are considered.Our simulations show that the effects of Sb atoms for Ag/Ag(111) growth system are mainly to increase the chances for Ag atoms to overcome the Ehrlich-Schwoebel barrier both in the interlayer growth and along the edge diffusion.The influence of the coverage of Sb atoms and substrate temperature on the growth of Ag/Sb/Ag(111) is discussed.     

Coverage Dependence of Growth Mode in Heteroepitaxy of Ni on Cu（100） Surface

A realistic kinetic Monte Carlo （KMC） simulation model with physical parameters is developed, which well reproduces the heteroepitaxial growth of multilayered Ni thin film on Cu（100） surfaces at room temperature. The effects of mass transport between interlayers and edge diffusion of atoms along the islands are included in the simulation model, and the surface roughness and the layer distribution versus total coverage are calculated. Speeially, the simulation model reveals the transition of growth mode with coverage and the difference between the Ni heteroepitaxy on Cu（100） and the Ni homoepitaxy on Ni（100）. Through comparison of KMC simulation with the real scanning tunneling microscopy （STM） experiments, the Ehrlich-Schwoebel （ES） barrier Ees is estimated to be 0.18±0.02 eV for Ni/Cu（100） system while 0.28 eV for Ni/Ni（100）. The simulation also shows that the growth mode depends strongly on the thickness of thin film and the surface temperature, and the critical thickness of growth mode transition is dependent on the growth condition such as surface temperature and deposition flux as well.     

Growth of Atomically Flat Ultra-Thin Ag Films on Si（111） by Introducing a √3×√3-Ga Buffer Layer

Growth of high-quality ultra-thin Ag film is of great interest from both scientific and technological viewpoints. First, ultra-thin metal fihns are model systems utilized to investigate quantum size effects （QSE）. When the film thickness is comparable to the Fermi wavelength of an electron, quantized energy lev- els known as quantum well states are produced in the surface normal direction. High-quality metal films with uniform thickness can effectively suppress in- homogeneous broadening of the thickness-dependent quantum levels to manifest quantum size effects. Secondly, Ag is the most widely used material for sur- face plasmonic devices, and high-quality Ag films have already shown the capability of supporting surface plasmon propagation fbr an extremely long distance. Moreover, ultra-thin Ag films can act as an excel- lent substrate for integrating various nano and low- dimensional structures. For instance, silicene, which is a two-dimensional （2D） sheet composed of silicon similar to graphene, has recently attracted intense attention. Ag （111） surface is widely recognized as the most important substrate suitable for the growth of silicene, while Ag films are much more cost-effective candidates for expensive single crystal Ag（111） sub- strates.     

Nucleation Behaviour in the Initial Stage of Surfactant-Mediated Epitaxial Growth

The nucleation kinetics in the early stage of epitaxial growth mediated by a monolayer of surfactant is studied by using kinetic Monte Carlo simulations. Our simulation model includes three main kinetic parameters: a small barrier for adatom diffusion on the surfactant terrace, a higher barrier for the exchange of adatoms with their underneath surfactant atoms, and a highest barrier for the recovery exchange in which an exchanged adatom resurfaces to the top of the surfactant layer. The simulations reveal a distinct transition of nucleation behaviour as the different atomic processes are activated successively with increasing temperature. The total nucleus density as a function of temperature exhibits a complex N-shape with a minimum and a maximum, which define the transition temperatures. The characteristic behaviour of nucleation density is helpful to rationalize the experimental observations on the temperature dependence of growth mode in some surfactant-mediated epitaxial systems.     

Dynamical Behaviour of Ag and Cu Double-Layer Islands on fcc （111） Surfaces

Molecular dynamics simulations are preformed to investigate the diffusion behaviour of Ag/Cu double-layer islands on Ag(111)/Cu(111) surfaces, showing that atoms of the top island usually diffuse into the lower island by exchange mechanism when they move to the verge of the lower island via a concerted motion. Compared to the Cu adatoms, the Ag adatoms can easily form a kind of stable compact cluster of hexagonal island during their diffusion processes, and this cluster make it possible that the decay rate of the top Ag island is considerably slower than that of the Cu island. In addition, we find that the exchange mechanism is predominant compared to the jumping process in the simple potential calculation. These simulation results are in agreement with previous experimental observations and theoretical calculations.     

Characterization of Ag adsorption on TiC（001） substrate： an ab initio study

Ag adsorptions at 0.25-3 monolayer （ML） coverage on a perfect TIC（001） surface and at 0.25 ML coverage on C vacancy are separately investigated by using the pseudopotential-based density functional theory. The preferential adsorption sites and the adsorption-induced modifications of electronic structures of both the substrate and adsorbate are analysed. Through the analyses of adsorption energy, ideal work of separation, interface distance, projected local density of states, and the difference electron density, the characteristic evolution of the adatom-surface bonding as a function of the amount of deposited silver is studied. The nature of the Ag/TiC bonding changes as the coverage increases from 0.25 to 3 MLs. Unlike physisorption in an Ag/MgO system, polar covalent component contributes to the Ag/TiC interfacial adhesion in most cases, however, for the case of 1-3 ML coverage, an additional electrostatic interaction between the absorption layer and the substrate should be taken into account. The value of ideal work of separation, 1.55 J/m^2, for a 3-ML-thick adlayer accords well with other calculations. The calculations predict that Ag does not wet TIC（001） surface and prefers a three-dimensional growth mode in the absence of kinetic factor. This work reports on a clear site and coverage dependence of the measurable physical parameters, which would benefit the understanding of Ag/TiC（001） interface and the analysis of experimental data.     

Growth Mechanism of Vertically Aligned Ag（TCNQ） Nanowires

Highly oriented Ag(TCNQ) nanowires have been prepared on Si(111) wafer at 1O0℃ by the vapour-transport reaction between silver and TCNQ without any other catalyst. X-ray diffraction analysis shows that the composition and crystal structure of the obtained nanostructure were Ag(TCNQ) crystalline. Most Ag(TCNQ) nanowires were grown uniformly and vertically on the substrate with diameters ranging from 50 to 30Onto and the lengths measuring from 2 to 50μm by scanning electron microscopy. Ag particles were observed on the substrate from pure thin Ag film heated under the same conditions as used in synthesizing the nanowires. Nucleation and short Ag(TCNQ) nanowires were prepared by controlling the reaction time, providing direct evidence of the growth mechanism in a nanometre scale. The growth process was explained according to the vapour-liquid-solid model. The gradient of temperature and the densely distributed Ag particles may contribute to the vertically aligned growth. These results will be helpful for the controllable synthesis of Ag(TCNQ) nanowires.     

Simulation of multilayer homoepitaxial growth on Cu （100） surface

The processes of multilayer thin Cu films grown on Cu (100) surfaces at elevated temperature (250--400\,K) are simulated by mean of kinetic Monte Carlo (KMC) method, where the realistic growth model and physical parameters are used. The effects of small island (dimer and trimer) diffusion, edge diffusion along the islands, exchange of the adatom with an atom in the existing island, as well as mass transport between interlayers are included in the simulation model. Emphasis is placed on revealing the influence of the Ehrlich--Schwoebel (ES) barrier on growth mode and morphology during multilayer thin film growth. We present numerical evidence that the ES barrier does exist for the Cu/Cu(100) system and an ES barrier $E_{\rm B} >0.125$\,eV is estimated from a comparison of the KMC simulation with the realistic experimental images. The transitions of growth modes with growth conditions and the influence of exchange barrier on growth mode are also investigated.     

Simulation of multilayer Cu/Pd（100） heteroepitaxial growth by pulse laser deposition

The heteroepitaxial growth of multilayer Cu/Pd(100) thin film via pulse laser deposition (PLD) at room temperature is simulated by using kinetic Monte Carlo (KMC) method with realistic physical parameters. The effects of mass transport between interlayers, edge diffusion of adatoms along the islands and instantaneous deposition are considered in the simulation model. Emphasis is placed on revealing the details of multilayer Cu/Pd(100) thin film growth and estimating the Ehrlich--Schwoebel (ES) barrier. It is shown that the instantaneous deposition in the PLD growth gives rise to the layer-by-layer growth mode, persisting up to about 9 monolayers (ML) of Cu/Pd(100). The ES barriers of The heteroepitaxial growth of multilayer Cu/Pd（100） thin film via pulse laser deposition （PLD） at room temperature is simulated by using kinetic Monte Carlo （KMC） method with realistic physical parameters. The effects of mass transport between interlayers, edge diffusion of adatoms along the islands and instantaneous deposition are considered in the simulation model, Emphasis is placed on revealing the details of multilayer Cu/Pd（100） thin film growth and estimating the Ehrlich-Schwoebel （ES） barrier. It is shown that the instantaneous deposition in the PLD growth gives rise to the layer-by-layer growth mode, persisting up to about 9 monolayers （ML） of Cu/Pd（100）. The ES barriers of 0.08 ± 0.01 eV is estimated by comparing the KMC simulation results with the real scanning tunnelling microscopy （STM） measurements,     

Study of Phase Transition Properties in Epitaxial Ferroelectric Film

Based on the transverse Ising model and using decoupling approximation to the Fermi-type Green＇s function, we study the phase transition properties of the epitaxial ferroeleetric film with one substrate. A general recursive equation of the ferroelectric thin film with two n-layer materials is obtained, which enables us to study the phase transition properties for any number layers for epitaxial ferroelectric thin film. With the help of this equation, we analyze the effect of the exchange interaction and the transverse field in the phase diagram, the influence to the polarizations and Curie temperature numerically. The results show that epitaxial ferroelectric film are able to induce a strong increase or decrease of Curie temperature to different exchange interactions and transverse fields within the epitaxial film layers. The theoretical results are in reasonable accordance with experimental data of different ferroelectric thin film.     

A low-dimensional crystal growth model on an isotropic and quasi-free sustained substrate

A new crystal growth theoretical model is established for the low-dimensional nanocrystals on an isotropic and quasifree sustained substrate. The driven mechanism of the model is based on the competitive growth among the preferential growth directions of the crystals possessing anisotropic crystal structures, such as the hexagonal close-packed and wurtzite structures. The calculation results are in good agreement with the experimental findings in the growth process of the lowdimensional Zn nanocrystals on silicone oil surfaces. Our model shows a growth mechanism of various low-dimensional crystals on/in the isotropic substrates.     

Residual stress of physical vapor-deposited polycrystalline multilayers

An extended one-dimensional stress model for the deposition of multilayer films is built based on the existing stress model by considering the influence of deposition conditions. Both thermal stress and intrinsic stress are considered to constitute the final residual stress in the model. The deposition process conditions such as deposition temperature, oxygen pressure, and film growth rate are correlated to the full stress model to analyze the final residual stress distribution, and thus the deformation of the deposited multilayer system under different process conditions. Also, the model is numerically realized with in-house built code. A deposition of Ag-Cu multilayer system is simulated with the as-built extended stress model, and the final residual stresses under different deposition conditions are discussed with part of the results compared with experiment from other literature.     

Quantum Statistical Calculation of Exchange Bias

The phenomenon of exchange bias of ferromagnetic (FM) films, which are coupled with an antiferromagnetic (AFM) film, is studied by Heisenberg model by use of the many-body Green‘s function method of quantum statistical theory for the uncompensated case. Exchange bias HE and coercivity Hc are calculated as functions of the FM film thickness L, temperature, the strength of the exchange interaction across the interface between FM and AFM and the anisotropy of the FM. Hc decreases with increasing L when the FM film is beyond some thickness. The dependence of the exchange bias HE on the FM film thickness and on temperature is also qualitatively in agreement with experiments.     

Modelling and Optimization for Deposition of SiOxNy Films by Radio-Frequency Reactive Sputtering

SiOxNy films are deposited by reactive sputtering from a Si target in Ar/O2/N2 atmospheres. In order to achieve the control of film composition and to keep a high deposition rate at the same time, a new sputtering model based on Berg＇s work is provided for the condition of double reactive gases. Analysis based on this model shows that the deposition process can easily enter the target-poisoning mode when the preset gas flow （N2 in this work） is too high, and the film composition will change from nitrogen-rich to SiO2-like with the increase of oxygen supply while keeping the N2 supply constant. The modelling results are confirmed in the deposition process of SiOxNy. Target self-bias voltages during sputtering are measured to characterize the different sputtering modes. FTIR-spectra and dielectric measurements are used to testify the model prediction of composition. Finally, an optimized sputtering condition is selected with the O2/N2 flow ratio varying from 0 to I and N2 supply fixed at I sccm. Average deposition rate of 17nm/min is obtained under this selected condition, which has suggested the model validity and potential for industry applications.     

Physical model for the exotic ultraviolet photo-conductivity of ZnO nanowire films

Employing a simple and efficient method of electro-chemical anodization,ZnO nanowire films are fabricated on Zn foil,and an ultraviolet(UV)sensor prototype is formed for investigating the electronic transport through back-to-back double junctions.The UV(365 nm)responses of surface-contacted ZnO film are provided by I–V measurement,along with the current evolution process by on/off of UV illumination.In this paper,the back-to-back metal–seconductor–metal(M–S–M)model is used to explain the electronic transport of a ZnO nanowire film based structure.A thermionic-field electron emission mechanism is employed to fit and explain the as-observed UV sensitive electronic transport properties of ZnO film with surface-modulation by oxygen and water molecular coverage.     

Behaviour of Self-Standing CVD Diamond Film with Different Dominant Crystalline Surfaces in Thermal-Iron Plate Polishing

Self-standing CVD diamond films with different dominant crystalline surfaces are polished by the thermal-iron plate polishing method. The influence of the dominant crystalline surfaces on polishing etfficiency is investigated by measuring the removal rate and final roughness. The smallest rms roughness of 0.14 μm is measured with smallest removal rate in the films with the initial （220） dominant crystalline surface. Activation energy for the polishing is analysed by the Arrhenius relation. It is found that the values are 170kJ/mol, 222kJ/mol and 214kJ/mol for the film with three different dominant crystalline surfaces. Based on these values, the polishing cause is regarded as the graphitization-controlling process. In the experiment, we find that transformation of the dominant crystalline surfaces from （111） to （220） always appears in the polishing process when we polish the （111） dominant surface.     

High-Density Read-Only Memory Disc with Ag11In12Sb51Te26 Super-Resolution Mask Layer

A novel read-only memory (ROM) disc with an Ag11ln12Sb51Te26 super-resolution mask layer is proposed and investigated for the first time to our knowledge. The carrier-to-noise ratio of more than 40 dB could be obtained from small pits (380nm), which are below the readout resolution limit (400nm), in our dynamic setup with a wavelength of 632.8 nm and numerical aperture of 0.40. Dependences of carrier-to-noise ratio on readout power,readout velocity and film thickness are studied. The results show that the optimum film thickness is 20-50nm and the corresponding carrier-to-noise ratio is more than 40dB at readout power of 4mW and readout velocity of 2m/s in our experiment. The super-resolution readout mechanism for this ROM disc is also discussed.     

A b initio calculation of the growth of Te nanorods and Bi2Te3 nanoplatelets

In this paper the growth mechanism of a Te/Bi2Te3 novel structure is studied by ab-initio calculations. The results show that the growth of Te nanorods is determined by the adsorption energy of Te atoms on different crystalline Te surfaces. The adsorption energy of Te on the Te （001） surface is 3.29 eV, which is about 0.25 eV higher than that of Te on the Te （110）. This energy difference makes the preferential growth direction along the 〈 001 〉 direction. In addition, the higher surface energy of Bi2Te3 （110） and the lattice misfit between crystalline Bi2We3 and Te along 〈 001 〉 direction are considered to explain the growth of the Bi2Te3 nanoplatelets, in which Volmer-Weber model is used. The theoretical results are in agreement with experimental observation.     

Controlled morphology of Ag nanocolumns by oblique angle deposition： kinetic Monte Carlo simulation

Fabrication of Ag or Au nanocolumns by oblique angle deposition （OAD） is now prevalent for their surface enhanced Raman scattering （SERS） property and their biosensor application. However, the size, shape, and the density of nanocolumns are not directed in a desired way. To sufficiently realize the growth process controlled by multiple physical factors like deposition angle （a）, substrate temperature （T）, and deposition rate （F）, we develop a three-dimensional （3D） kinetic Monte Carlo （KMC） model for simulating processes of Ag nanocolumnar growth by oblique angle deposition. The dependences of nanocolumnar morphologies on these factors are analyzed. The mimical results reach a reasonable agreement with the experimental morphologies generated bv OAD.