Si Nanoparticles embedded in solid matrices for solar energy conversion: electronic and optical properties from first principle calculations

ORAL

Abstract

In device applications for solar energy conversion, nanoparticles are often embedded in a solid matrix, either crystalline or amorphous. At present a detailed understanding of the influence exerted by the embedding matrix on absorption of sunlight by the nanoparticle, and the role of the nanoparticle-matrix interface remains elusive. Building on a previous study of Si nanoparticles embedded in SiO2 [1], we investigate Si nanoparticles embedded in ZnS, used in recent experiments as a charge transport layer. A realistic model of the nanoparticle-matrix interface is created by performing ab-initio molecular dynamics simulations, and electronic and optical properties of the embedded Si nanocrystals, are obtained by first principles.\\[4pt] [1] T.Li, F.Gygi, G.Galli, Phys, Rev. Lett. 107, 206805 (2011)

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Authors

  • Stefan Wippermann

    Dep. of Chemistry, University of California (UC), Davis, Department of Chemistry, University of California, Davis 95616

  • Tianshu Li

    Department of Civil and Environmental Engineering, George Washington University, Washington, D.C. 20052

  • Dario Rocca

    Dep. of Chemistry, UC Davis, Department of Chemistry, University of California, Davis 95616

  • Gergely Zimanyi

    Department of Physics, University of California, Davis 95616

  • Giulia Galli

    University of California, Davis, Department of Chemistry and Department of Physics, University of California, Davis, Department of Chemistry, University of California, Davis; Department of Physics, University of California, Davis, Dep. of Chemistry, UC Davis, Department of Chemistry, University of California, Davis and Department of Physics, University of California, Davis, UC Davis, Department Of Chemistry, Department Of Physics, University of California, Davis, Department of Chemistry, University of California, Davis 95616