Hydrogen-Induced De/Reconstruction of the c-BN(100) Surface
2010 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 114, no 8, 3516-3521 p.Article in journal (Refereed) Published
The cubic phase of boron nitride (c-BN) is an extremely promising multifunctional material. However, to exploit all possible applications, large area chemical vapor deposition (CVD) of c-BN films is required. For a successful CVD growth of high-quality c-BN films one must obtain a deeper understanding about the structural and electronic properties of the dominant c-BN growth surfaces under CVD conditions, that is, the (100), (110), and (111) surfaces, and their modification in the presence of surface stabilizing atomic hydrogen (H). In the present study, the surface stabilizing effect of H on the B- and N-terminated (1 × 1), (2 × 1), (2 × 4), (2 × 4(3)), and c(2 × 2) surfaces of c-BN(100) has therefore been investigated using density functional theory (DFT) calculations. It was found that a 100% surface coverage of on-top H on the B-terminated c-BN(100) surfaces is not able to uphold an ideal bulk-like (1 × 1) structure. However, the H atoms were able to uphold a bulk-like bond angle and bond length for the surface B atoms on the 100% H-covered B-terminated c-BN(100)-(2 × 1) surface. For the N-terminated c-BN(100) surfaces opposite observations were made. The H atoms were found to chemisorb strongly to both the B-terminated c-BN(100)-(2 × 1) surface and the N-terminated c-BN(100)-(1 × 1) surface. The process of H abstraction, with gaseous atomic H, was found to be significantly more favorable for the B-terminated c-BN(100)-(2 × 1) surface than for the N-terminated c-BN(100)-(1 × 1) surface. It was also found that N radical sites are more stable toward radical surface site collapse than B radical sites.
Place, publisher, year, edition, pages
American Chemical Society , 2010. Vol. 114, no 8, 3516-3521 p.
Research subject Inorganic Chemistry
IdentifiersURN: urn:nbn:se:uu:diva-120724DOI: 10.1021/jp907186aISI: 000274842700027OAI: oai:DiVA.org:uu-120724DiVA: diva2:303900