Abstract
We calculate vibrational and Raman spectra for B-doped, P-doped, and B-P codoped Si nanocrystals using real-space pseudopotentials constructed within density functional theory. An experimental extrinsic peak in the Raman spectra near 650 cm−1 is observed in codoped nanocrystals. We analyze the origin of this peak and find that it can be best explained by the presence of B-P bonds, which are located near the surface of the nanocrystal. We propose that the spectral details of this peak are related to quantum confinement and the breaking of local symmetry associated with the phonon modes involving dopant bonds.
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