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Large and realistic models of amorphous silicon

ORAL

Abstract

Amorphous silicon (a-Si) models are analyzed for structural, electronic and vibrational characteristics. Several models of various sizes have been computationally fabricated for this analysis. It is shown that a recently developed structural modeling algorithm known as force-enhanced atomic refinement (FEAR) provides results in agreement with experimental neutron and X-ray diffraction data while producing a total energy below conventional schemes. We also show that a large model ($\sim $500 atoms) and a complete basis is necessary to properly describe vibrational and thermal properties. We compute the density for a-Si, and compare with experimental results.

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Authors

  • Dale Igram

    Ohio University

  • Spencer Kirn

    Ohio University, The University of Southern Mississippi, Washington University in St. Louis, Dept. of Physics and Synergetic Innovation Center for Quantum Effects and Applications, Hunan Normal Univ., Institute for Quantum Science and Engineering, Dept. of Physics and Astronomy, Texas A\&M Univ., Institut für Kernphysik, Eckerd College, Iowa State University, Louisiana State University, 13691563688, University of Dayton, Austrilian National University, Benet lab, University of Illinois Urbana-Champaign, The University of Akron, Dept. of Chemistry, Case Western Reserve University, The Ohio State University, Columbus Nanoworks, Department of Chemistry and Biochemistry, Arizona State University, Department of Physics, Arizona State University, Tempe, AZ, College of William and Mary

  • Spencer Kirn

    Ohio University, The University of Southern Mississippi, Washington University in St. Louis, Dept. of Physics and Synergetic Innovation Center for Quantum Effects and Applications, Hunan Normal Univ., Institute for Quantum Science and Engineering, Dept. of Physics and Astronomy, Texas A\&M Univ., Institut für Kernphysik, Eckerd College, Iowa State University, Louisiana State University, 13691563688, University of Dayton, Austrilian National University, Benet lab, University of Illinois Urbana-Champaign, The University of Akron, Dept. of Chemistry, Case Western Reserve University, The Ohio State University, Columbus Nanoworks, Department of Chemistry and Biochemistry, Arizona State University, Department of Physics, Arizona State University, Tempe, AZ, College of William and Mary

  • Spencer Kirn

    Ohio University, The University of Southern Mississippi, Washington University in St. Louis, Dept. of Physics and Synergetic Innovation Center for Quantum Effects and Applications, Hunan Normal Univ., Institute for Quantum Science and Engineering, Dept. of Physics and Astronomy, Texas A\&M Univ., Institut für Kernphysik, Eckerd College, Iowa State University, Louisiana State University, 13691563688, University of Dayton, Austrilian National University, Benet lab, University of Illinois Urbana-Champaign, The University of Akron, Dept. of Chemistry, Case Western Reserve University, The Ohio State University, Columbus Nanoworks, Department of Chemistry and Biochemistry, Arizona State University, Department of Physics, Arizona State University, Tempe, AZ, College of William and Mary