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Adsorption of H, NHx, BHx and BBrx on a (110) surface of c-BN: A quantum-mechanical DFT study
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
2007 (English)In: Diamond and related materials, ISSN 0925-9635, Vol. 16, no 1, 131-137 p.Article in journal (Refereed) Published
Abstract [en]

The adsorption of H, NHx, BHx and BBrx (x = 1, 2 and 3) on hydrogen-terminated (110) surfaces of c-BN has been investigated theoretically. Density Functional Theory (DFT) methods were used in order to study the adsorption processes of these different species on both nitrogen and boron sites at the surfaces. With one exception, all adsorption processes were found to be exothermic and in the order; BBr·  BH2· ≈H· > BH·  NH· ≈ BBr2· > NH2·  BH3· > NH3· > BBr3· for a nitrogen site, and NH2· > NH· > BBr· > H· > BH· > BH2· ≈ BBr2·  BBr3· ≈ NH3· ≈BH3· for a boron site. The exception was NH3 being bonded to a surface N site, for which the reaction was slightly endothermic. The various modeling parameters that were used in the calculations of these adsorption energies have been chosen by performing series of extensive test calculations, in which the effect of these parameters (e.g. template size, vacuum depth, atom constraints) on bond-strength have been carefully estimated. Moreover, a semi-empirical method has been evaluated with the purpose to study the usefulness of this type of method for the polar BN compound.

Place, publisher, year, edition, pages
2007. Vol. 16, no 1, 131-137 p.
Keyword [en]
DFT, Boron nitride, Adsorption, ALD
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-95898DOI: 10.1016/j.diamond.2006.04.015ISI: 000243618000019OAI: oai:DiVA.org:uu-95898DiVA: diva2:170271
Available from: 2007-04-25 Created: 2007-04-25 Last updated: 2011-02-18Bibliographically approved
In thesis
1. Theoretical Investigations of Boron Related Materials Using DFT
Open this publication in new window or tab >>Theoretical Investigations of Boron Related Materials Using DFT
2007 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In the history of Chemistry, materials chemists have developed their ideas mainly by doing experiments in laboratories. The underlying motivation for this laboratory work has generally been pure curiosity or the ambition to find a solution to a specific problem. Minor changes in the composition or structure of a material can cause major changes in its properties. The development of powerful computers has now opened up the possibility to calculate properties of new materials using quantum mechanical methods.

The Chemistry of different boron-related materials has been evaluated in this thesis by Density Functional Theory (DFT). Cubic boron nitride (c-BN) is a most interesting material for the microelectronics and tool industry. During thin film deposition of c-BN, several problems arise which most often result in unwanted BN isomorphs. Chemical processes at the (110) and (111) surface of c-BN have been investigated in order to shed light upon some of these complex processes. Typically adsorption energies and surface reconstruction were found to differ significantly between the two surfaces.

Other materials investigated are layered transition-metal diborides (MeB2). Incorporation of transition-metal atoms into elemental boron in its most fundamental structure, ά-boron, has also been investigated. The calculations on MeB2 focused on the stability of the planar compared to the puckered structure of MeB2. Stability was investigated by calculating Density of States (DOS) and bond populations. Deviations in the cell parameters from their ideal values were also considered.

A separate project concerned reactivity of the TiB2(001) surface. Molecular and dissociated adsorption energies and adsorption geometries were calculated for H2, H2O and O2. It was concluded that the titanium surface was more reactive than the boron surface and that the adsorption energies were comparable to or stronger than other well known surface-active compounds like TiO2.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2007. 48 p.
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 309
Inorganic chemistry, boron nitride, density functional theory, chemical vapour deposition, atomic layer deposition, surface reactivity, adsorption, abstraction, computational chemistry, Oorganisk kemi
urn:nbn:se:uu:diva-7889 (URN)978-91-554-6895-8 (ISBN)
Public defence
2007-05-16, Siegbahnsalen, Ångströmslaboratoriet, Lägerhyddsvägen 1, Uppsala, 13:15
Available from: 2007-04-25 Created: 2007-04-25Bibliographically approved

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