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| - Insights into the Nature of SiH4−BH3 Complex: Theoretical Investigation of NewMechanistic Pathways Involving SiH3• and BH4• Radicals
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| - We have investigated a new type of interaction between silane (SiH4) and borane (BH3) using high level abinitio calculations. The SiH4−BH3 complex is found to be extremely stable with the formation of a bridgedhydrogen bond between SiH4 and BH3. Hence, it might have a hitherto unknown role in the mechanism ofchemical vapor deposition (CVD), which is employed in the fabrication of boron doped silicon semiconductormaterials. In an attempt to unravel this role and the underlying reasons responsible for the stability of thiscomplex, we have carried out a detailed analysis based on the structure and molecular orbitals. The resultsindicate that the binding strength and electronic character of the bridged hydrogen bond in the SiH4−BH3complex is between those observed in double hydrogen bridged B2H6 and mono-hydrogen bridged anionB2H7-. In contrast to B2H6 and B2H7-, it should be noted that the complex is stabilized by direct strongelectrostatic interaction between the positively charged Si atom and the negatively charged B atom as wellas by monobridged hydrogen bonding. Furthermore, we also note that the SiH4−BH3 complex would dissociateto form SiH3• and BH4• radicals. The existence of this complex is also inferred from good agreement betweenthe calculated IR spectra and experimentally observed spectra of thin solid films of boron doped siliconsemiconductor materials.
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