Quantum confinement in Si nanocrystallites (NCs) leads to interesting optical and electronic properties that can be useful for opto-electronic applications. Silicon is largely used in device technology but it is an indirect-gap material, which limits its application opto-electronics. In contrast to Si bulk and as a result of the confinement of holes and electrons, luminescence can be observed in Si NCs. Recent experiments confirm that co-doping with group-III and group-V can enhance the intensity of luminescence in Si NCs. The co-doping can in principle prevent radiationless Auger recombinations, which is the main problem in shallow-impurity doping in Si NCs. Since measurements in Si NCs usually correspond to an ensemble of nanoparticles instead of a single Si NC, theoretical investigations become important to understand and interprete the mechanisms of optical transitions.¹ We perform ab initio calculations for doped and co-doped Si NCs, which are based on density-functional theory and generalized-gradient approximation to investigate their electronic and optical properties. We verify that the doping with group-V impurities have significant influence on the calculated optical absorption spectra of the Si NCs.
[1] L.E. Ramos, J. Furthmüller, and F. Bechstedt,
Appl. Phys. Lett. 87, 143113 (2005); Phys. Rev. B 72, 045351 (2005);Phys. Rev. B 70, 033311 (2004).

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