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4 January 2008 Structural and optical properties of doped silicon nanocrystals: first-principles calculation
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Structural and optical properties of the B doped, P doped and B-P codoped silicon nanocrystals have been investigated using first-principles calculations. It was found that the codoped system tends to reduce structure distortion around B/P impurities compared with B/P single doped systems and shows a decreased energy band gap compared with undoped system due to there being electronic compensating effect. In addition, the spatial behaviors of density of states indicated that codoping possesses a tendency of confining the electrons and holes around the B/P impurities, which suggests the possibility of increasing electron emission transition rates between donor and acceptor. Moreover, the dielectric functions calculation demonstrated that the optical absorption of codoped silicon nanocrystals have the characteristic of the energy band gap being redshifted with respect to the undoped case together with peak appearing at lower energy side.
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Guangsheng Fu, Huixia Gao, Wanbing Lu, Wenge Ding, and Wei Yu "Structural and optical properties of doped silicon nanocrystals: first-principles calculation", Proc. SPIE 6831, Nanophotonics, Nanostructure, and Nanometrology II, 68311E (4 January 2008);

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