Theoretical Studies of Diamond Surface Chemistry and Diamond-Metal Interfaces

1992 ◽  
Vol 242 ◽  
Author(s):  
W. E. Pickett ◽  
M. R. Pederson ◽  
K. A. Jackson ◽  
S. C. Erwin
Keyword(s):  
Growth Process ◽  
Film Growth ◽  
Chemical Processes ◽  
Schottky Barriers ◽  
Diamond Surface ◽  
Theoretical Studies ◽  
Growth Interface ◽  
Metal Interfaces ◽  
Diamond Film Growth ◽  
Hydrocarbon Vapor

ABSTRACTAdvances in diamond film growth have prompted us to study the interfaces involved in this process: the interface with the substrate, and the growth interface with the ambient hydrocarbon vapor. Carbon chemistry lies at the heart of the properties of both interfaces, and much of the relevant chemistry is not well understood. We report here the energies involved in some idealized chemical processes that may be important in the growth process. Results (Schottky barriers, interface energies) for diamond/metal interfaces are also reported, and the especially unusual diamond/nickel results we have recently obtained are discussed in some detail.

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.

Improvement of nanocrystalline diamond film growth process using pulsed Ar/H2/CH4microwave discharges

2004 ◽  
Vol 37 (22) ◽  
pp. L35-L39 ◽  
Author(s):  
P Bruno ◽  
F Bénédic ◽  
F Mohasseb ◽  
G Lombardi ◽  
F Silva ◽  
...  
Keyword(s):  
Diamond Film ◽  
Growth Process ◽  
Film Growth ◽  
Nanocrystalline Diamond ◽  
Diamond Film Growth

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.

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.

Homo-epitaxial diamond film growth on ion implanted diamond substrates

1996 ◽  
Vol 5 (3-5) ◽  
pp. 272-275 ◽  
Author(s):  
P.S. Weiser ◽  
S. Prawer ◽  
K.W. Nugent ◽  
A.A. Bettiol ◽  
L.I. Kostidis ◽  
...  
Keyword(s):  
Diamond Film ◽  
Film Growth ◽  
Diamond Film Growth ◽  
Ion Implanted

Oxygen poisoning of diamond film growth

1993 ◽  
Vol 63 (19) ◽  
pp. 2641-2643 ◽  
Author(s):  
William N. Howard ◽  
Karl E. Spear ◽  
Michael Frenklach
Keyword(s):  
Diamond Film ◽  
Film Growth ◽  
Oxygen Poisoning ◽  
Diamond Film Growth

Highly Oriented Diamond Film Growth by Atomic Force Microscopy

1998 ◽  
Vol 15 (11) ◽  
pp. 822-824 ◽  
Author(s):  
Jian-long Li ◽  
Ge Meng ◽  
Ke-hui Wu ◽  
En-ge Wang
Keyword(s):  
Atomic Force Microscopy ◽  
Diamond Film ◽  
Film Growth ◽  
Force Microscopy ◽  
Atomic Force ◽  
Diamond Film Growth
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