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