Simulation of polycrystalline 3D film growth: An investigation of the evolution of grain size and texture in diamond films

2002 ◽  
Vol 74 (2) ◽  
pp. 217-224 ◽  
Author(s):  
X. Jiang ◽  
G. Yu ◽  
S.T. Lee
Keyword(s):  
Grain Size ◽  
Film Growth ◽  
Diamond Films

scholarly journals Effect of Nitrogen on the Growth of (100)-, (110)-, and (111)-Oriented Diamond Films

2020 ◽  
Vol 11 (1) ◽  
pp. 126
Author(s):  
Jen-Chuan Tung ◽  
Tsung-Che Li ◽  
Yen-Jui Teseng ◽  
Po-Liang Liu
Keyword(s):  
Growth Mechanism ◽  
Density Functional ◽  
Film Growth ◽  
Hydrogen Abstraction ◽  
Diamond Films ◽  
Activation Energies ◽  
Diamond Surface ◽  
Nitrogen Doped ◽  
Nitrogen Substitution ◽  
Diamond Film Growth

The aim of this research is the study of hydrogen abstraction reactions and methyl adsorption reactions on the surfaces of (100), (110), and (111) oriented nitrogen-doped diamond through first-principles density-functional calculations. The three steps of the growth mechanism for diamond thin films are hydrogen abstraction from the diamond surface, methyl adsorption on the diamond surface, and hydrogen abstraction from the methylated diamond surface. The activation energies for hydrogen abstraction from the surface of nitrogen-undoped and nitrogen-doped diamond (111) films were −0.64 and −2.95 eV, respectively. The results revealed that nitrogen substitution was beneficial for hydrogen abstraction and the subsequent adsorption of methyl molecules on the diamond (111) surface. The adsorption energy for methyl molecules on the diamond surface was generated during the growth of (100)-, (110)-, and (111)-oriented diamond films. Compared with nitrogen-doped diamond (100) films, adsorption energies for methyl molecule adsorption were by 0.14 and 0.69 eV higher for diamond (111) and (110) films, respectively. Moreover, compared with methylated diamond (100), the activation energies for hydrogen abstraction were by 0.36 and 1.25 eV higher from the surfaces of diamond (111) and (110), respectively. Growth mechanism simulations confirmed that nitrogen-doped diamond (100) films were preferred, which was in agreement with the experimental and theoretical observations of diamond film growth.

Kinetic Monte Carlo Simulation of Diamond Film Growth with the Inclusion of Surface Migration

1998 ◽  
Vol 527 ◽  
Author(s):  
Armando Netto ◽  
Michael Frenklach
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Film Growth ◽  
Kinetic Monte Carlo ◽  
Diamond Films ◽  
State Theory ◽  
Diamond Surface ◽  
Diamond Growth ◽  
Gaseous Species ◽  
Surface Migration

ABSTRACTDiamond films are of interest in many practical applications but the technology of producing high-quality, low-cost diamond is still lacking. To reach this goal, it is necessary to understand the mechanism underlying diamond deposition. Most reaction models advanced thus far do not consider surface diffusion, but recent theoretical results, founded on quantum-mechanical calculations and localized kinetic analysis, highlight the critical role that surface migration may play in growth of diamond films. In this paper we report a three-dimensional time-dependent Monte Carlo simulations of diamond growth which consider adsorption, desorption, lattice incorporation, and surface migration. The reaction mechanism includes seven gas-surface, four surface migration, and two surface-only reaction steps. The reaction probabilities are founded on the results of quantum-chemical and transition-state-theory calculations. The kinetic Monte Carlo simulations show that, starting with an ideal {100}-(2×1) reconstructed diamond surface, the model is able to produce a continuous film growth. The smoothness of the growing film and the developing morphology are shown to be influenced by rate parameter values and by deposition conditions such as temperature and gaseous species concentrations.

On the Nature of Grain Boundaries in Nanocrystalline Diamond

MRS Bulletin ◽  
1998 ◽  
Vol 23 (9) ◽  
pp. 36-41 ◽  
Author(s):  
P. Keblinski ◽  
D. Wolf ◽  
F. Cleri ◽  
S.R. Phillpot ◽  
H. Gleiter
Keyword(s):  
Grain Size ◽  
Grain Boundaries ◽  
Active Sites ◽  
Critical Role ◽  
Diamond Films ◽  
Structural Disorder ◽  
Nanocrystalline Diamond ◽  
High Wear Resistance ◽  
Atomic Structures ◽  
Nanocrystalline Diamond Films

The low-pressure synthesis of rather pure nanocrystalline diamond films from fullerene precursors suggests that for a small enough grain size the diamond structure may be energetically preferred over graphite. Because of the small grain size of typically about 15 nm in these films, a significant fraction of the carbon atoms is situated in the grain boundaries (GBs). The surprisingly high wear resistance of these films even after the substrate is removed and their high corrosion resistance suggest that the grains are strongly bonded. Grain-boundary carbon is also believed to be responsible for the absorption and scattering of light in these films, for their electrical conductivity, and for their electron-emission properties. In spite of all these indications of a critical role played by GB carbon in achieving the remarkable properties of nanocrystalline diamond films, to date the atomic structures of the GBs are essentially not known.It is well-known that the electronic and optical properties of polycrystalline silicon films are significantly affected by the presence of GBs. For example GBs can provide active sites for the recombination of electron-hole pairs in photovoltaic applications. Also, in electronic devices such as thin-film transistors, GBs are known to play an important role. Because of silicon's strong energetic preference for sp3 hybridization over other electronic configurations, the structural disorder in silicon GBs is accommodated by a distortion of the tetrahedral nearestneighbor bonds and in the extreme by the creation of dangling bonds—that is, of three-coordinated Si atoms each having one unsaturated, bound electron in an otherwise more or less tetrahedrally coordinated environment.

Diamond Films: Recent Developments in Theory and Practice

MRS Bulletin ◽  
1998 ◽  
Vol 23 (9) ◽  
pp. 28-31 ◽  
Author(s):  
A.M. Stoneham ◽  
I.J. Ford ◽  
P.R. Chalker
Keyword(s):  
Film Growth ◽  
Defect Density ◽  
Diamond Films ◽  
Electrical Contacts ◽  
Film Deposition ◽  
Theory And Practice ◽  
Maximum Effect ◽  
Recent Developments ◽  
Improved Performance ◽  
The Many

The diamond films of the early 1980s presented two quite different challenges. First how could this new form of diamond be exploited technically? Second, how could this clearly nonequilibrium generation of diamond be understood and the understanding be used to maximum effect? We shall be discussing the ideas of theory and modeling, and we will show how they have contributed to the interplay of science and technology.The science of diamond films is the art of beating nature in the use of carbon. Theory gives the understanding to improve this art. One way in which we improve on nature is in new geometries: controlled growth over selected surfaces o surface regions. The coverage, defect density, microstructure, and rate of growth are key issues. Another way to beat nature is controlled doping. Could wmake n-type semiconductors or lasers using diamond films? A third direction might be routes to control interfaces. Grai boundaries and the regions between small, misaligned crystals affect thermal properties and electron emission. Difficulties with electrical contacts may limit the use of diamond films as semiconductors or insulators. Substrate-film adhesion can determine tribological performance.If theory is to play a role in controlling film deposition, we need to understand the role of theory itself. Theory can add value at several distinct levels. At the highest level, modeling has the potential to provide a substitute for experiment, especially when information is needed about behavior at extreme conditions. When the phenomena are very fast or very complex, theory can be used to interpret limited experiments. At a more modest level, even simple quantitative models can illustrate the many processes occurring during film growth. Atomistic theories of this type can identify the rate-determining steps and point to ways of influencing them. Mesoscopic theories, especially combined with macroscopic approaches like elasticity theory, can identify routes to improved performance.

Attempts to p-Dope Ultrananocrystalline Diamond Films in a Hot Filament Reactor

2006 ◽  
Vol 956 ◽  
Author(s):  
Paul William May ◽  
Matthew Hannaway
Keyword(s):  
Vapour Deposition ◽  
Film Growth ◽  
Substrate Surface ◽  
Diamond Films ◽  
Chemical Vapour ◽  
Grain Sizes ◽  
Ultrananocrystalline Diamond ◽  
The Individual ◽  
P Type ◽  
Hot Filament

ABSTRACTUltrananocrystalline diamond (UNCD) films have been deposited using hot filament chemical vapour deposition using Ar/CH4/H2 gas mixtures plus additions of B2H6 in an attempt to make p-type semiconducting films. With increasing additions of B2H6 from 0 to 40,000 ppm with respect to C, the film growth rate was found to decrease substantially, whilst the individual grain sizes increased from nm to μm. With 40,000 ppm of B2H6, crystals of boric oxide were found on the substrate surface, which slowly hydrolysed to boric acid on exposure to air. These results are rationalised using a model for UNCD growth based on competition for surface radical sites between CH3 and C atoms.

Influences of grain size and microstructure on optical properties of microcrystalline diamond films

2020 ◽  
Vol 29 (1) ◽  
pp. 018103
Author(s):  
Jia-Le Wang ◽  
Cheng-Ke Chen ◽  
Xiao Li ◽  
Mei-Yan Jiang ◽  
Xiao-Jun Hu
Keyword(s):  
Grain Size ◽  
Optical Properties ◽  
Diamond Films

Theoretical Investigation of Fluorinated and Hydrocenated Diamond Filks

1992 ◽  
Vol 270 ◽  
Author(s):  
Mark R. Pederson ◽  
Warren E. Pickett
Keyword(s):  
Density Functional ◽  
Film Growth ◽  
Growth Models ◽  
Diamond Films ◽  
Diamond Surface ◽  
Free Standing ◽  
Level Shifts ◽  
Reconstructed Surface ◽  
Experimental Values ◽  
Diamond Film Growth

ABSTRACTTo investigate some of the fundamental differences between halogen and hydrogen assisted diamond film growth we have performed several calculations related to the <100> diamond surface. The models used in these investigations include ten-layer periodic slabs of free standing fluorinated diamond films as well as isolated clusters [C21F6H20]. For purposes of comparison, we have also performed calculations on models of the hydrogenated <100> surface. The calculations are performed within the density-functional framework using LCAO and LAPW computational methods. We have considered two geometries of a monofluoride surface. The first surface, best described as an ideal l×l surface with a monolayer of ionically bonded fluorines, exhibits a metallic density of states in contrast to a 2×l reconstructed surface with chemically bonded fluorines that is found to be insulating. We compare theoretical carbon core level shifts with experimental values and discuss growth models based on these surface calculations.

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