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Effect of Substitutional N on Important Chemical Vapor Deposition Diamond Growth Steps
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Inorganic Chemistry. (oorganisk kemi)
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Inorganic Chemistry. (oorganisk kemi)
2009 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 113, no 13, 3274-3284 p.Article in journal (Refereed) Published
Abstract [en]

This study analyses theoretically the effects of substitutional N on three different chemical vapor deposition diamond growth steps. The investigation is based on density functional theory, using both cluster and periodic models. The reaction steps, assumed to be predominantly occurring during diamond growth, are (i) CH2 insertion within a carbon dimer, (ii) H transfer from a neighboring surface carbon to an adsorbed CH2 and (iii) surface migration of CH2. Carbon atoms at various lateral positions are substituted by N within the second, third, and fourth carbon layers beneath the surface. Both reaction energies and barrier energies were for all reaction steps carefully calculated. For the CH2 insertion into a carbon dimer, the reaction energy was found to be in principle unaffected by substitutional N. However, the activation energy for the CH2 insertion reaction was with one exception observed to be significantly increased by the presence of substitutional N. The H migration reaction was only found to be sensitive to the lateral position of N in the carbon layers. The reaction is observed to be favored or disfavored depending on this lateral position. For the CH2 migration reaction, the substitutional N was observed to increase the activation barriers and thereby negatively affect the reaction kinetics.

Place, publisher, year, edition, pages
2009. Vol. 113, no 13, 3274-3284 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-98006DOI: 10.1021/jp811505wISI: 000264591700033OAI: oai:DiVA.org:uu-98006DiVA: diva2:173159
Available from: 2009-02-06 Created: 2009-02-06 Last updated: 2010-08-11Bibliographically approved
In thesis
1. The Influence of Dopants on the Growth of Diamond by CVD
Open this publication in new window or tab >>The Influence of Dopants on the Growth of Diamond by CVD
2009 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Diamond is an important material in many industrial applications (e.g., machining of hard materials, bio-electronics, optics, electronics, etc.) because of its exceptional properties such as hardness, tolerance to aggressive environments, compatibility with human tissues, and high carrier mobility. However, a highly controlled method for growing artificial high-purity diamond on a range of different substrates is needed to exploit these exceptional properties. The Chemical Vapour Deposition (CVD) method is a useful tool for this purpose, but the process still needs to be developed further to achieve better control of growth. In this context, the introduction of dopant species into the gas phase has been shown to strongly influence growth rate and surface morphology. Density Functional Theory (DFT) methods are used to deepen our atomic-level understanding of the effect of dopants on the mechanism for CVD growth on diamond. More specifically, the effect of four dopants (N, P, B and S) has been studied on the important reaction steps in the growth mechanism of diamond. Substitution of N into the diamond lattice has generally been found to disfavour critical reaction steps in the growth of the 100-face in diamond. This negative effect has been related to electron transfer from the N dopant into an empty surface state, e.g., a surface carbon radical. In addition, strong surface stabilization is observed for N substitution in certain sites via a beta-scission reconstruction, with the formation of sp2 carbon. These observations correlate well with observed surface degradation and decrease in growth rate when a high concentration of nitrogen gas is introduced into the CVD growth process. The effect of co-adsorbed P, S and B onto the diamond surface has also been investigated for two reaction steps: CH3 adsorption and H abstraction. While P and B are observed to influence these reaction steps, the effect of S is rather limited.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2009. 56 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 594
Keyword
diamond, growth, chemical vapour deposition, nitrogen, phosphorus, boron, sulphur, density functional theory
National Category
Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-9539 (URN)978-91-554-7396-9 (ISBN)
Public defence
2009-02-27, Häggsalen, Ångström Laboratory, Lägerhyddsvägen, 1, 751 21 Uppsala, 10:15
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Available from: 2009-02-06 Created: 2009-02-06Bibliographically approved

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