Silicon nanocrystals doping and surface modification.

Abstract

Using the first-principles method based on density functional theory, at the generalized gradient approximation (GGA), the state density, the change of binding energy and the energy gap of the silicon nanocrystals (Si75H76) with the circumstances of boron (B)-doped , phosphorus (P)-doped and the surface modification with ethyl (CH2CH3), isopropyl (-CH(CH3)2… (More)

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