Multimillion Atom Molecular Dynamics Simulations of Nanostructures on Parallel Computers

Scalable space–time multiresolution algorithms implemented on massively parallel computers enable large-scale molecular dynamics (MD) simulations involving up to a billion atoms. Multimillion atom MD simulations are performed to study critical issues in the area of structural and dynamical correlations in nanostructures. Our simulation research is focused on a few semiconductor, ceramic, and metallic nanostructures. These nanostructures systems include: nanometer-scale stress patterns in silicon/silicon nitride nanopixels; self-limiting growth and critical lateral sizes in gallium arsenide/indium arsenide nanomesas; structural transformation in colloidal semiconductor nanocrystals; nanoindentation of crystalline and amorphous silicon nitride films; and dynamics of oxidation of metallic aluminum nanoparticles.     

Activation of a semiconductor surface by a pulsed magnetic field

The possibility of semiconductor surface activation, which shows up as a long-term increase in the adsorption capacity in response to a short exposure to a pulsed magnetic field, is demonstrated for the first time. Magnetic-field-induced surface activation is studied on silicon, germanium, and gallium arsenide crystals. The effect revealed extends the capabilities of thin-film growth on the semiconductor surface.     

Kinetics and growth mechanism of gallium arsenide crystals in gas-phase epitaxy

Conclusion In conclusion, we note that gallium arsenide itself is the material with which the physicochemical and crystallophysical fundamentals of gas-phase epitaxy are presently being developed. It is hoped that the basic principles or crystal growth in gas-phase systems discovered in gallium arsenide will prove sufficiently general to be applied to other analogous systems.The complex multistage processes occurring on a crystal surface during gas-phase crystallization require development of a more general theory of crystal growth — one which considers heterogeneous reactions and participation in the surface processes of noncrystallizing atoms and molecules. On the other hand, for construction of such a theory and its comparison to experiment information will be required not only on the composition of the gaseous phase and the growth kinetics, but also on the composition and structure of the adsorption layer and the crystallization surface, the acquisition of which in gas-phase systems is complicated in comparison to, for example, molecular-beam epitaxy systems. It is possible that these difficulties will be overcome with time. A certain part of the information on composition and structure of the surface in contact with the complex gas phase can apparently be obtained under conditions close to equilibrium. This part of the problem of gas-phase epitaxy research merges completely with problems of the characterization of the physicochemical state of semiconductor surfaces in general.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 1, pp. 23–37, January, 1980.     

Terahertz generation and detection of LT-GaAs thin film photoconductive antennas excited by lasers of different wavelengths

A new method of generating and detecting terahertz waves is proposed. Low-temperature-grown gallium arsenide (LT-GaAs) thin films are prepared by etching a sacrificial layer (AlAs) in a four-layer epitaxial structure constituted with LT-GaAs, AlAs, GaAs, and semi-insulating gallium arsenide (SI-GaAs). The thin films are then transferred to clean silicon for fabricating the LT-GaAs thin film antennas. The quality and transmission characteristics of the films are analyzed by an 800-nm asynchronous ultrafast time domain spectroscopy system, and the degree of bonding between the film and silicon wafer is determined. Two LT-GaAs thin film antennas for generating and detecting the terahertz waves are tested with a 1550-nm femtosecond laser. The terahertz signal is successfully detected, proving the feasibility of this home-made LT-GaAs photoconductive antennas. This work lays a foundation for studying the mechanism of terahertz wave generation in GaAs photoconductive antennas below the semiconductor band gap.     

Gold-gallium arsenide surface-barrier junctions

Conclusions The electrical characteristics of surface-barrier junctions produced by electrochemical deposition of gold on gallium arsenide correspond with the diode theory of semiconductor-metal contact. The properties of the junctions depend largely on the crystallographic orientation of the semiconductor surface and the charge-carrier concentration in the material. The height of the rectifying Au-GaAs barrier on the plane (111) A is close to the difference in work functions of gold and gallium arsenide. The anisotropy and concentration dependence of the height of the potential barrier suggest that rectification at a Au-GaAs contact is due to the contact potential difference and a charge on the free surface of the semiconductor.     

Effects of gas flow speed and chlorine concentration on tellurium uptake in gas-phase epitaxy of gallium arsenide

A comparison is made between the growth kinetics of gallium arsenide films and the uptake of tellurium in gas-phase epitaxy in a chlorine system. The ratelimiting stages for both processes are the same and are associated with diffusion through the boundary layer and the rates of surface processes (adsorption and desorption).Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 11, pp. 18–21, November, 1982.We are indebted to A. I. Saprykin for performing the mass spectrometry of the gallium arsenide films.     

Pulsed laser deposition of uniform semiconductor nanodot arrays

Uniform arrays of silicon (Si), gallium arsenide (GaAs) and zinc oxide (ZnO) nanodots have been deposited using Pulsed Laser Deposition (PLD) technique combined with a contact mask consisting of nano-holes fabricated by E-beam lithography (EBL). These nanocrystalline semiconductor nanodots have been deposited by PLD on Si and GaAs substrates at room temperature. Characterization of the nanodots has been carried out using different techniques including X-ray diffraction (XRD), atomic force microscopy (AFM), scanning electron microscopy (SEM), Auger Electron Spectroscopy (AES), and Raman spectroscopy. This work demonstrates a novel technique for deposition of uniform array of semiconductor nanostructures using a contact mask at room temperature for photonic applications.     

Electrical characteristics of nickel/gallium-arsenide barrier layer diodes

The voltage-current and voltage-capacitance characteristics of rectifier barriers obtained by electrochemical deposition of nickel on electronic gallium arsenide were studied. It turned out that the electrical properties of barrier layer diodes depend in large measure on the conditions of formation of the rectifier junction, on the charge carrier concentration in the semiconductor, and on the crystallographic orientation of its surface. Schottky-type barriers were obtained by appropriate treatment of the semiconductor surface.     

Structure,electron states,and electrophysical properties of gallium arsenide surfaces

Conclusion This review has analyzed studies of the surface physics of monocrystalline gallium arsenide as of 1978. Special attention has been given to peculiarities in structure, lattice dynamics, and the spectra of surface electron states in atomically pure and real GaAs surfaces as compared to Ge and Si. These peculiarities manifest themselves in the specifics of the electrophysical properties of GaAs surfaces, quasisurface conductivity, capacitance of structures with a potential barrier, nonequilibrium transfer processes, radiant processes, and other phenomena characteristic of polar noncentrally symmetric semiconductors. At present the development of gallium arsenide surface physics is proceeding in two directions: 1) study of the micromechanism of electronic processes on atomically pure surfaces; 2) study of the nature and characteristics of various electron-ion processes on a real surface. Important information on the surface can be obtained by study of phenomena in which surface quasiparticles participate — phonons, plasmons, excitons, and mixed polaritons.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 1, pp. 38–51, January, 1980.     

Structure of rectifying barrier in metal-gallium arsenide point contact

The measured volt-ampere and volt-capacitance characteristics, together with the thermal emf of the point contact, form the basis for a discussion of possible models of the rectifying barrier in a contact between metal and electronic gallium arsenide prior to, and at various stages in, electric forming.Prior to forming, current is rectified at the p-n junction in the surface region of the semiconductor. Contact properties do not depend on the metal used. The initial forming pulses destroy the surface film and produce either a Schottky barrier or an abrupt microalloy-type p-n junction. As the forming current increases, diffusion processes play an ever greater role, and a p-n junction with smoothly distributed impurities is created.     

Adsorption-induced Fermi level pinning

The adsorption-induced Fermi level pinning is shown to occur at the coverages Θ* corresponding to a shallow extremum or saturation of the work function of the system. Equations for Θ* are derived within a modified Anderson-Newns adsorption model. Experimental data on the adsorption of atoms of alkali, alkaline-earth (Ba), and rare-earth metals and hydrogen on semiconductors (silicon, gallium arsenide, and titanium dioxide) are analyzed. The position of the Fermi level on the surface of a semiconductor is estimated.     

Use of molecular beams for kinetic measurements of chemical reactions on solid surfaces

In this review we survey the contributions that molecular beam experiments have provided to our understanding of the dynamics and kinetics of chemical interactions of gas molecules with solid surfaces. First, we describe the experimental details of the different instrumental setups and approaches available for the study of these systems under the ultrahigh vacuum conditions and with the model planar surfaces often used in modern surface-science experiments. Next, a discussion is provided of the most important fundamental aspects of the dynamics of chemical adsorption that have been elucidated with the help of molecular beam experiments, which include the development of potential energy surfaces, the determination of the different channels for energy exchange between the incoming molecules and the surface, the identification of adsorption precursor states, the understanding of dissociative chemisorption, the determination of the contributions of corrugation, steps, and other structural details of the surface to the adsorption process, the effect to molecular steering, the identification of avenues for assisting adsorption, and the molecular details associated with the kinetics of the uptake of adsorbates as a function of coverage. We follow with a summary of the work directed at the determination of kinetic parameters and mechanistic details of surface reactions associated with catalysis, mostly those promoted by late transition metals. This discussion we initiate with an overview of what has been learned about simple bimolecular reactions such as the oxidation of CO and H₂ with O₂ and the reaction of CO with NO, and continue with the review of the studies of more complex systems such as the oxidation of alcohols, the conversion of organic acids, the hydrogenation and isomerization of olefins, and the oxidative activation of alkanes under conditions of short contact times. 6 Reactions on supported nanoparticles: Materials gap, 7 Low-probability reactions: Pressure gap of this review deal with the advances made in the use of molecular beams with more realistic models for catalysis, using surfaces comprised of metal nanoparticles dispersed on the oxide surfaces used as catalyst support and high-flux beams to approach the pressures used in catalysis. The next section deals with the study of systems associated with fields other than catalysis, mainly with the etching and oxidation of semiconductor surfaces and with the chemistry used to grow thin solid films by chemical means (chemical vapor deposition, CVD, or atomic layer deposition, ALD). We end with a personal assessment of the past accomplishments, present state, and future promise of the use of molecular beams for the study of the kinetics of surface reactions relevant to practical applications.     

Reflection-pattern study of the anisotropy of the etching of gallium antimonide

An etchant has been found for the selective etching of gallium antimonide, and a study has been made of the anisotropy of the dissolution along the main crystallographic directions. The dissolution rates of the gallium antimonide faces obey $$v_{\left( {111} \right)B} > v_{\left( {1 \cdot 0} \right)} > v_{\left( {110} \right)} > v_{\left( {111} \right)A} .$$ An optical method has been developed for orienting gallium antimonide crystals on the basis of the main crystallographic planes. Reflection patterns from GaSb differ from those from gallium arsenide, germanium, and silicon.     

太赫兹片上系统中低温砷化镓薄膜光电导天线的研究

太赫兹时域光谱技术是一种在太赫兹频段内,广泛应用的光谱测量技术。这种技术可以用于许多物质的频谱分析,对于研究化学、半导体与生物分子等领域有着无可比拟的作用。然而用该系统进行样品探测时,受回波的影响频谱分辨率较低;受太赫兹波光斑大小以及待测样品与电磁波相互作用距离长短的影响,样品消耗量较多,并且整个系统的占用空间较大,这些局限性都限制了太赫兹时域光谱系统的进一步发展。为了突破太赫兹时域光谱系统的局限性,设计了一种将太赫兹泵浦区、探测区和传输波导集成到一个硅片上的太赫兹片上系统,该系统不仅能够解决上述系统的局限性,还能够省去样品测量前的光路准直环节,使样品的测量过程更加简便,同时集成化的系统也很大程度上提高了太赫兹波传输的稳定性。在太赫兹片上系统中,泵浦区和探测区的光电导天线是由低温砷化镓和金属电极制成,由于受到太赫兹片上系统的高度集成化和低温砷化镓晶体生长条件的限制,如何制备出低温砷化镓半导体薄膜衬底,并将其转移与键合,是太赫兹片上系统研制过程中的关键环节。首先利用分子束外延（MBE）技术制备出由半绝缘砷化镓、砷化镓缓冲层、砷化铝牺牲层和低温砷化镓层构成的外延片,然后利用盐酸溶液与砷化铝和低温砷化镓反应速度差别较大的原理,将200 nm厚的AlAs牺牲层腐蚀掉,从而得到2 μm厚的低温砷化镓薄膜。为了更加高效并且完整地得到低温砷化镓薄膜,研究了盐酸溶液在不同温度和不同浓度下与AlAs牺牲层的选择性腐蚀速率的关系。给出了低温砷化镓薄膜制备过程中盐酸的最佳体积比浓度和最佳温度,即在73 ℃下13.57%的盐酸溶液中进行砷化铝牺牲层的腐蚀。相比于已有工艺,这种腐蚀方法对实验设备的要求较低并且具有较高的安全性。最后,将单层低温砷化镓薄膜转移键合至硅片上,并制成光电导天线的结构。利用飞秒激光脉冲进行激发探测到太赫兹信号。由此说明,低温砷化镓薄膜的获取、转移与键合工艺能够满足芯片级太赫兹系统的制作要求,这为太赫兹片上系统的进一步研制打下了坚实的基础。     

Microscopic structure of semiconductor surfaces

To study the initial reaction steps of hydrogen, oxygen, and water, on differently prepared single crystal surfaces of silicon, germanium/silicon alloys, indium phosphide and gallium arsenide, we used high-resolution electron energy-loss spectroscopy (HREELS) in combination with low-energy electron diffraction (LEED), X-ray photoelectron spectroscopy (XPS) and Auger electron spectroscopy (AES). Very recently, we started a program on the hydrogenation of III–V compound semiconductors, and on the oxidation of Si and III–V compound semiconductors, using alkali metals as a catalyst. This paper summarizes the present stage of our investigations, describing in particular aspects of the microscopic structure of differently prepared semiconductor surfaces.     

Microwave plasma deposition of diamond like carbon coatings

The promising applications of the microwave plasmas have been appearing in the fields of chemical processes and semiconductor manufacturing. Applications include surface deposition of all types including diamond/diamond like carbon (DLC) coatings, etching of semiconductors, promotion of organic reactions, etching of polymers to improve bonding of the other materials etc. With a 2.45 GHz. 700 W, microwave induced plasma chemical vapor deposition (CVD) system set up in our laboratory we have deposited diamond like carbon coatings. The microwave plasma generation was effected using a wave guide single mode applicator. We have deposited DLC coatings on the substrates like stainless steel, Cu-Be, Cu and Si. The deposited coatings have been characterized by FTIR, Raman spectroscopy and ellipsometric techniques. The results show that we have achieved depositing ∼95% sp³ bonded carbon in the films. The films are unform with golden yellow color. The films are found to be excellent insulators. The ellipsometric measurements of optical constant on silicon substrates indicate that the films are transparent above 900 nm.     

Investigation of gallium arsenide single crystals with various crystallographic orientations, after implantation of silicon ions and pulsed photon annealing

The results of experimental investigations of gallium arsenide single crystals with the orientations (100), (311)A, (211)A, (111)A, and (221)A are presented. The crystals were doped with silicon ions on the Iolla-3M setup (ion energy 75 keV, ion beam density 1 μA/cm², implantation dose 1.2×10³ cm⁻²) at room temperature and annealed on the Impul’s-5 setup at 950°C. Raman scattering and low-temperature photoluminescence methods established that the highest electrical activity of the implanted silicon under identical implantation and annealing conditions obtains for (100) and (311)A gallium arsenide. In the process n-type layers are produced. Zh. Tekh. Fiz. 69, 78–82 (May 1999) Deceased.     

Optimization of porous silicon preparation technology for SERS applications

A series of porous silicon samples prepared at different etching parameters, namely etchant composition, etching time and current density, was investigated as substrates for surface-enhanced Raman scattering (SERS). Silver nanostructures were deposited on porous silicon by immersion plating method and Rhodamine 6G was used as analyte. The relation between the etching parameters, morphology of porous silicon surface and its SERS efficiency after silver deposition is examined. We show that a high HF content in the etchant allows the formation of a film with close-packed silver nanocrystals, which possess strong surface enhancement properties.     

Nanoscale peculiarities of the thermally stimulated surface autosegregation of covalent crystals: Gallium arsenide

Nanoscale changes in the morphology and elemental composition of cleavage surfaces of gallium arsenide crystals, which arise due to thermally stimulated surface autosegregation, are investigated in detail and systematized. It is shown that, depending on the annealing conditions (temperature, duration, and evacuation), gallium arsenide dissociates, forming submicron nonstoichiometric layers on the surface or local phases of arsenic, gallium, and gallium oxide. The mechanism and nature of autosegregation are determined by the competing processes of arsenic sublimation and its surface diffusion with an activation energy of ～31 kJ/mol. The migration of arsenic atoms is described with the help of a crystallochemical model. The nanomorphology of the surface phases includes arsenic and gallium nanoparticles with sizes of 10-200 nm, their agglomerates, and gallium oxide nano- and microcrystallites combined in plate- and chainlike configurations.