Monte Carlo simulation of thermalization process of sputtered particles

The transport process of sputtered particles in plasma sputter deposition was studied by computer simulation using the Monte Carlo method, with particular attention to the understanding of the thermalization process. Due consideration was taken of the momentum loss as well as of the energy loss of sputtered particles colliding with sputter gas molecules. The results clearly showed that with increasing target-substrate distance, the energy distribution of sputtered copper atoms arriving at the substrate shifts toward lower kinetic energies, but still contains a considerable fraction of high energy particles. In addition, it was found that the arrival rate of sputtered copper atoms at the substrate decreases exponentially with the target-substrate distance, while the return rate to the target first increases and then becomes constant. It was concluded that the present Monte Carlo simulation can be successfully used for a quantitative estimation of the transport process of sputtered particles.     

Study on the adsorption of fluorescein on Ag(1 1 0) substrate

The adsorption of fluorescein on the Ag(1 1 0) surface has been investigated by the first-principles pseudopotential method. Various adsorption geometries have been calculated and the energetically most favorable structure of fluorescein/Ag(1 1 0) was identified. The fluorescein molecule, in most favorable structure, is on hollow site, and the adsorption energy is 2.34 eV. Here the adsorption sites refer to the positions at the first layer of the substrate where the middle carbon atom of the fluorescein molecule is located. The bonding strength of the fluorescein molecule to the Ag substrate is site selective, being determined by electron transfer to the oxygen atoms of the molecule and local electrostatic attraction between the oxygen atoms and the silver atoms.     

In situ measurement of the surface stress evolution during magnetron sputter-deposition of Ag thin film

We measured the evolution of in situ surface stress of Ag thin film during the magnetron sputter deposition. The measurement of force per width of Ag thin film showed that both the surface state and surface stress of Ag layer can be controlled through the variation of the deposition conditions such as the deposition temperature and rate. At room temperature, the force per width curve of Ag film deposited to 1 Å/s showed a typical curve consisting of three stages of surface stress. A brief presence of initial compressive stage and broad tensile maximum resulting in a compressive state had a tendency to disappear with increasing the deposition temperature. Meanwhile, a development of final compressive stage was more at higher temperature. Similar effect was observed but less obvious on increasing the deposition rate.     

The kinetic MC modelling of reversible pattern formation in initial stages of thin metallic film growth on crystalline substrates

The results of kinetic MC simulations of the reversible pattern formation during the adsorption of mobile metal atoms on crystalline substrates are discussed. Pattern formation, simulated for submonolayer metal coverage, is characterized in terms of the joint correlation functions for a spatial distribution of adsorbed atoms. A wide range of situations, from the almost irreversible to strongly reversible regimes, is simulated. We demonstrate that the patterns obtained are defined by a key dimensionless parameter: the ratio of the mutual attraction energy between atoms to the substrate temperature. Our ab initio calculations for the nearest Ag-Ag adsorbate atom interaction on an MgO substrate give an attraction energy as large as 1.6 eV, close to that in a free molecule. This is in contrast to the small Ag adhesion and migration energies (0.23 and 0.05 eV, respectively) on a defect-free MgO substrate.     

Effects of hydrogen etching process on the structural and optical properties of nano-crystalline diamond films

In this work, hydrogen etching method is applied to improve the quality of nano-crystalline diamond (NCD) films grown from hot-filament assisted chemical vapor deposition (HFCVD) system. From the characteristics of the structure and optical property, the grain size and surface roughness decrease while the optical transmission increase obviously under certain deposition parameters (gas pressure and substrate temperature) and longer etching time. Soft X-ray transmission measurements by synchrotron radiation are also carried out on the NCD films. The result shows that the X-ray transmission has an obvious improvement when the NCD film is fabricated from the hydrogen etching method. And the transmittance reaches 53.3% at X-ray photon energy of 258 eV, which has met the requirement for X-ray mask materials.     

Influence of substrate temperature on the texture of barium ferrite film by magnetron sputtering

Barium ferrite thin films have been prepared by radio frequency magnetron sputtering on a sapphire (0 0 1) substrate at substrate temperature of 500 °C and 650 °C, respectively. The films were further annealed in air at 1000 °C for 5 h. X-ray diffraction shows that the films at the lower substrate temperatures have a good epitaxial relation with respect to the substrate, while the samples under the higher substrate temperatures have (1 0 9) planes parallel to the substrate. The remanence ratio decreases from 0.82 to 0.47 when the substrate temperature is increased. We attribute the variation of the growth direction to the enhanced vertical mobility of the deposited atoms when the substrate temperature is increased.     

Growth of oriented crystalline Ag nanoislands on air-exposed Si(0 0 1) surfaces

Growth of Ag islands under ultrahigh vacuum condition on air-exposed Si(0 0 1)-(2 × 1) surfaces has been investigated by in-situ reflection high energy electron diffraction (RHEED). A thin oxide is formed on Si via exposure of the clean Si(0 0 1)-(2 × 1) surface to air. Deposition of Ag on this oxidized surface was carried out at different substrate temperatures. Deposition at room temperature leads to the growth of randomly oriented Ag islands while well-oriented Ag islands, with (0 0 1)_Ag||(0 0 1)_Si, [1 1 0]_Ag||[1 1 0]_Si, have been found to grow at substrate temperatures of ≥350 °C in spite of the presence of the oxide layer between Ag islands and Si. The RHEED patterns show similarities with the case of Ag deposition on H-passivated Si(0 0 1) surfaces.     

Molecular dynamics study of the equilibrium flux of gas molecules to a fractal/rough surface: Effects of gas atom diameter

The frequency of collisions of ideal gas molecules (argon) with a rough surface has been studied. The rough/fractal surface was created using the random deposition technique. By applying various depositions the surface roughness was controlled and, as a measure of irregularity, the fractal dimensions of the surfaces were determined. The surfaces were next immersed in ideal gas and the numbers of collisions with these surfaces were counted. The calculations were carried out using the simplified molecular dynamics simulation technique (only hard core repulsions were assumed). The calculations were performed for various ratios of gas phase atoms diameter to the surface substrate atoms diameter. The results obtained showed that the size of a gas phase atom has crucial influence on the relation between the frequency of collision and the surface fractal dimension     

Silicon quantum wires on Ag(1 1 0): Fermi surface and quantum well states

One-dimensional Si quantum wires have been grown on silver single crystals upon deposition of ∼0.25 monolayer of Si on Ag(1 1 0) surfaces. Scanning tunneling microscopy (STM) clearly shows parallel 1D Si chains along the [−1 1 0] Ag crystallographic direction. Low Energy Electron Diffraction (LEED) confirms the massively parallel assembly of these selforganized Nanowires (NWs). We have characterized these nano-objects by measuring the dispersion of the NWs valence band at room temperature using Angle-Resolved PhotoEmission Spectroscopy (ARPES). Also, the Fermi Surface (FS) of the Ag(1 1 0) substrate has been mapped before and after the silicon deposition, trying to put in evidence the metallic or semiconductor character of the NWs silicon's states close to the Fermi level. Our results show the existence of well-defined quantum states associated to the silicon super-structure. Both LEED and ARUPS results confirm that the NWs have typical 1D features, however their metallic or semiconductor character could not be confirmed.     

Growth of TiN films at low temperature

Thermodynamic analysis on growth of TiN films was given. The driving force for deposition of TiN is dependent on original Ti(g)/N(g) ratio and original partial pressure of N(g). TiN films were deposited by ion beam assisted electron beam evaporation system under suitable nitrogen gas flow rate at 523 K while the density of plasma varied with diverse discharge pressure had been investigated by the Langmuir probe. TiN films were characterized by means of Fourier transform infrared absorption spectrum (FTIR), X-ray diffraction (XRD) and observed by means of atom force microscopy (AFM). The results of these measurements indicated preferential TiN(1 1 1) films were deposited on substrate of Si(1 0 0) and glass by ion beam assisted electron beam evaporation system at low temperature, and it was possible for the deposition of TiN films with a preferential orientation or more orientations if the nitrogen gas flow rate increased enough. Sand Box was used to characterize the fractal dimension of surface of TiN films. The results showed the fractal dimension was a little more than 1.7, which accorded with the model of diffusion limited aggregation (DLA), and the fractal dimension of TiN films increased with increase of the temperature of deposition.     

Composition of the sputter deposited W-Ti thin films

Tungsten-titanium (W-Ti) thin film was deposited by dc Ar⁺ sputtering of W(70 at.%)-Ti(30 at.%) target. The thin film composition, determined by X-ray photoelectron spectroscopy (XPS) depth profiling, is W_(0.77±0.07)Ti_(0.08±0.03)O_(0.15±0.03). The presence of oxygen in the deposit is due to the rather poor vacuum conditions during the deposition, while significant deficiency of Ti, as compared to the sputtering target composition cannot be explained straightforwardly. Monte Carlo simulations of both, transport of sputtered particles from target to the substrate through the background gas (SRIM 2003 program) and thin film sputtering during the XPS depth profiling (program TRIDYN_FZR) are presented. The simulations show that the particle transport through the background gas is mainly responsible for the Ti depletion: the estimated composition of the thin film is W_0.61Ti_0.16O_0.23. Additional apparent Ti depletion occurs due to the preferential sputtering during the thin film composition analysis. The simulation of the sputtering process show that the surface concentration measured by XPS should be about W_0.74Ti_0.11O_0.15. The discrepancy between the estimated surface composition and the actual experimental result is in the range of the experimental error.     

Study on the electronic transport properties of the C14 monocyclic ring: The first-principles calculations

The transport properties of C₁₄ monocyclic ring sandwiched between two Al(1 0 0) electrodes are investigated by first-principle calculations. The variation of the equilibrium conductance as the function of the separation distance between the molecule and the electrodes is studied. C₁₄ monocyclic ring shows metallic behavior according to the calculated equilibrium conductance. Electron transmission occurs through the lowest unoccupied molecular orbital (LUMO). With gate-voltage applied, it is found that the positive and negative gate-voltages can bring very different effect on the variation of equilibrium conductance. We also calculate the effects of adsorbing other atoms on the carbon ring such as oxygen and sulfur atoms. The results indicate that adsorption of this kind of electron-accepting impurity will decrease the conductance of the system.     

fcc solid solution alloy films formed in immiscible Fe-Ag system and their mechanical behaviors

Fe-Ag alloy films were deposited by magnetron sputtering. Fe K edge X-ray absorption near-edge structure (XANES) was performed by synchrotron radiation to evidence the structure of the films. Annealing experiments were carried out to study their stability. The hardness and elastic modulus were measured by nanoindentation. The experimental and calculated XANES spectra both reveal that Fe atoms replace part of Ag atoms and supersaturated fcc Ag (Fe) solid solution alloy films are formed up to 38 at.% Fe. The solid solutions are stable and begin to precipitate at 400 °C The elastic modulus increases with the increase of Fe concentration and satisfies the rule of mixtures. The hardness of the as-deposited alloy film is larger than that calculated based on the rule of mixtures. The mechanism responsible for the enhancement of the hardness is discussed in terms of Labusch model of solid solution hardening.     

Fabrication of xenogeneic bone-derived hydroxyapatite thin film by aerosol deposition method

Xenogeneic bone-derived hydroxyapatite (HA) was coated on Ti-6Al-4V substrate using aerosol deposition (AD) system. HA precursor powder was derived from bovine bone for the deposition. In aerosol system, submicron particles of HA were mixed with a carrier gas to form an aerosol flow in the aerosol chamber. The aerosol flow was through a tube to a nozzle, and then ejected into a deposition chamber. The effect of the beam incident angle on the HA film formation was investigated. The incident angle of the beam was changed from 0° to 60°. Homogeneous HA film with the thickness of 1-2 μm was fabricated by flattering of particles shape for the incident angle of 60°.     

Study on the orientation of silver films by ion-beam assisted deposition

Low energy ion beam assisted deposition (IBAD) was employed to prepare Ag films on Mo/Si (100) substrate. It was found that Ag films deposited by sputtering method without ion beam bombardment were preferred (111) orientation. When the depositing film was simultaneously bombardment by Ar⁺ beam perpendicular to the film surface at ion/atom arrival ratio of 0.18, the prepared films exhibited weak (111) and (200) mixed orientations. When the direction of Ar⁺ beam was off-normal direction of the film surface, Ag films showed highly preferred (111) orientation. Monte Carlo method was used to calculate the sputtering yields of Ar⁺ ions at various incident and azimuth angles. The effects of channeling and surface free energy on the crystallographic orientation of Ag films were discussed.     

Magnetic and spectroscopic characteristics of ZnMnO system

We report on the observation of room-temperature ferromagnetism in epitaxial (Zn,Mn)O films grown by a pulsed-laser deposition technique using high-density targets. The X-ray, microscopic, spectroscopic and magnetic properties of target material containing 6 at.% of Mn and films were compared. The target shows the presence of large clusters exhibiting paramagnetic behavior. However, ferromagnetic properties were observed in (Zn,Mn)O films grown at a substrate temperature of 500 °C and with an oxygen partial pressure of 1 mTorr. Although, crystalline quality of the film improves with increasing substrate temperature, the ferromagnetism becomes weaker.     

Influence of ambient gas ionization on the deposition of clusters formed in an ablation plume

The effect of inert gas ionization on the dynamics of a laser ablation plume expanding through a background inert gas is studied. Charge transfer reactions between ablated ions and neutral background gas atoms yield to the formation of a charged layer on the plume expansion front. The energy lost by ablated ions when the plume is slowed down is calculated. The observed microstructure differences between carbon films prepared by pulsed laser deposition in helium, where the ionization mechanism is absent and respectively in argon, where it is present, are well correlated to model predictions.     

替位杂质对低能Pt原子与Pt(111)表面相互作用影响的分子动力学模拟

采用嵌入原子方法的原子间相互作用势，通过分子动力学方法模拟了低能Pt原子与Cu，Ag，Au，Ni，Pd替位掺杂Pt(111)表面的相互作用过程，系统研究了替位原子对表面吸附原子产额、溅射产额和空位缺陷产额的影响规律，分析了低能沉积过程中沉积原子与基体表面的相互作用机理以及替位原子的作用及其影响规律.研究结果显示：替位原子的存在不仅影响着沉积能量较低时的表面吸附原子的产额与空间分布，而且对沉积能量较高时的低能表面溅射过程和基体表面空位的形成产生重要影响.替位原子导致的表面吸附原子产额、表面原子溅射以及空位形 关键词： 分子动力学 低能粒子 替位掺杂 表面原子产额 溅射 空位     

Effect of argon ion activity on the properties of Y2O3 thin films deposited by low pressure PACVD

Yttrium oxide thin films are deposited by microwave electron cyclotron resonance (ECR) plasma assisted metal organic chemical vapour deposition process using an indegeneously developed Y(thd)₃ {(2,2,6,6-tetramethyl-3,5-heptanedionate)yttrium} precursor. Depositions were carried out at two different argon gas flow rates keeping precursor and oxygen gas flow rate constant. The deposited coatings are characterized by X-ray photoelectron spectroscopy (XPS), glancing angle X-ray diffraction (GIXRD) and infrared spectroscopy. Optical properties of the films are studied by spectroscopic ellipsometry. Hardness and elastic modulus of the films are measured by load depth sensing nanoindentation technique. Stability of the film and its adhesion with the substrate is inferred from the nanoscratch test.It is shown here that, the change in the argon gas flow rates changes the ionization of the gas in the microwave ECR plasma and imposes a drastic change in the characteristics like composition, structure as well as mechanical properties of the deposited film.     

Influence of inert gas pressure on deposition rate during pulsed laser deposition

The deposition rates of permalloy and Ag are monitored during pulsed laser deposition in different inert gas atmospheres. Under ultrahigh vacuum conditions, resputtering from the film surface occurs due to the presence of energetic particles in the plasma plume. With increasing gas pressure, a reduction of the particle energy is accompanied with a decrease of resputtering and a rise in the deposition rate for materials with high sputtering yield. In contrast, at higher gas pressures, scattering of ablated material out of the deposition path between target and substrate is observed, leading to a decrease in the deposition rate. While in the case of Xe and Ar these processes strongly overlap, they are best separated in He. A He pressure of about 0.4 mbar should be used to reduce the kinetic energy of the deposited particles, to reach the maximum deposition rate and to avoid implantation of the particles. This is helpful for the preparation of stoichiometric metallic alloy films and multilayers with sharp interfaces. Received: 27 March 2002 / Accepted: 3 April 2002 / Published online: 5 July 2002