Three levels of functionalization affect silicon properties: (i) compositional, by doping; (ii) structural, by crystalline or amorphous form with size and shape tuning; and (iii) superstructural, by assembling organized arrays of Si nanoparticles, nanowires etc. All three types of functionalization provide additional basic mechanisms and properties of Si-materials. We explore atomic models with complementary co-doping providing formation of nano p-n junction. A model organization in an array facilitates resonance energy transfer. Through different aspects of computational modeling we address the role of lattice vibrations for enhancing or suppressing charge transfer and energy transfer in functionalized silicon meta-materials. Through unique methodology for dissipative electron dynamics we pursue atomistic time-domain modeling of excited electronic states.[1] We quantify the details of charge transfer, hot carrier relaxation, nonradiative versus radiative recombination, and basic mechanisms of excitonic band formation at various temperatures.[1] Kilin, D.S. and D.A. Micha, J. Phys. Chem. Lett., 2010. 1 (7): p. 1073-1077.

Dynamics of charge transfer at p-n junction

244th National Meeting (2012)

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