Roles of nitrogen and boron hydride adsorptions on silicon (001) substrate in boron nitride growth

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Original languageEnglish
Pages (from-to)596-599
Journal / PublicationDiamond and Related Materials
Issue number3
Publication statusPublished - Apr 2000


Title10th European Conference on Diamond, Diamond-like Materials, Carbon Nanotubes, Nitrides and Silicon Carbide
CityPrague, Czech Republic
Period12 - 17 September 1999


The reactivities of nitrogen and boron hydrides with silicon (001) substrate were studied with first-principle theories in combination with a frontier orbital theory. Either positive or negative ionic species of the hydride were found to be particularly highly reactive on the silicon surface in our ab-initio calculations. The different characteristics of NH2 and BH2 species deposited on a Si(001) substrate were further revealed by calculating their potential energies on the surface using density functional theory. The hydronitrogen species were found to form a more oriented bond with the substrate in comparison with the hydroboron species. Accordingly, a nitride substrate is suggested to improve the interfacial bonding and therefore BN film adhesion in chemical vapor deposition for synthesis of high-quality cBN films.