The main energy loss in the conversion of solar energy to electricity is due to spectral mismatch1. With the rich and unique 4fn configuration, the trivalent lanthanide ions give various options for efficient up- and down- conversion to reduce losses of spectral mismatch. The geometry optimization, thermal modification, and molecular dynamics process are implemented for �- NaYF4 crystalline structure Na24Y24-xLaxF96 , with x=1, and La= Ce3+, Nd3+, Pm3+, Sm3+, Eu3+, Gd3+, Tm3+, and Lu3+, in periodic boundary conditions, based on density functional theory (DFT) with the generalized gradient approximation (GGA) 4, 5 in VASP6. We report various characteristics of doped �- NaYF4 , such as optical absorption spectra, radiative lifetime7, orbital's partial charge distribution and energies in ground state and excited states, spin density, and possibility of electron transfer.1. van der Ende, B. M.; Aarts, L.; Meijerink, A. Phys. Chem. Chem. Phys. 2009,  11 (47), 11081-11095.2. Burns, J. H. Ing. Chem 1965,  4 (6), 881�886.3. A. Grzechnika, P. Bouvierb, M. Mezouarb, M.D. Mathewsc, A.K. Tyagic, J. K�hlera. Journal of Solid State Chemistry 2002,  165, 159- 164.4. Hohenberg, P. and W. Kohn. Phys. Rev. B, 1964  136(3B), 864-871.5. Kohn, W. and L.J. Sham. Phys. Rev, 1965 . 140(4A), 1133-1138.6. Hafner, J. J. Comput. Chem. 2008,  29, 2044�2078.7. Michael G. Mavros, David A. Micha, and Dmitri S. Kilin. J. Phys. Chem. C 2011,  115, 19529�19537.

Ab initio modeling of rare-earth doped crystals for energy

244th National Meeting (2012)

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