Print Email Facebook Twitter Stability, local structure and electronic properties of borane radicals on the Si(100) 2x1:H surface Title Stability, local structure and electronic properties of borane radicals on the Si(100) 2x1:H surface: A first-principles study Author Fang, C. (TU Delft Electronic Instrumentation; TU Delft QN/High Resolution Electron Microscopy; Brunel University) Mohammadi, V. (TU Delft Electronic Instrumentation) Nihtianova, S. (TU Delft Electronic Instrumentation) Sluiter, M.H.F. (TU Delft (OLD) MSE-7) Date 2017 Abstract Abstract Deposition of a thin B layer via decomposition of B2H6 on Si (PureB process) produces B-Si junctions which exhibit unique electronic and optical properties. Here we present the results of our systematic first-principles study of BHn (n=0-3) radicals on Si(100)2x1:H surfaces, the initial stage of the PureB process. The calculations reveal an unexpectedly high stability of BH2 and BH3 radicals on the surface and a plausible atomic exchange mechanism of surface Si atoms with B atoms from absorbed BHn radicals. The calculations show strong local structural relaxation and reconstructions, as well as strong chemical bonding between the surface Si and the BHn radicals. Electronic structure calculations show various defect states in the energy gap of Si due to the BHn absorption. These results shed light on the initial stages of the complicated PureB process and also rationalize the unusual electronic, optical and electrical properties of the deposited Si surfaces. Subject Borane depositionH passivated Si(001) surfacePureB processAb initio calculations To reference this document use: http://resolver.tudelft.nl/uuid:564c6f2d-b714-489f-9a87-01573665e47f DOI https://doi.org/10.1016/j.commatsci.2017.08.036 ISSN 0927-0256 Source Computational Materials Science, 140 (Supplement C), 253 - 260 Part of collection Institutional Repository Document type journal article Rights © 2017 C. Fang, V. Mohammadi, S. Nihtianova, M.H.F. Sluiter Files PDF ms_BHn_CMS_v3.pdf 674.11 KB Close viewer /islandora/object/uuid:564c6f2d-b714-489f-9a87-01573665e47f/datastream/OBJ/view