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arXiv · 1802.08190

Large and realistic models of Amorphous Silicon

Dale Igram·Bishal Bhattarai·Parthapratim Biswas·D. A. Drabold
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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 (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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Dale Igram, Bishal Bhattarai, Parthapratim Biswas, D. A. Drabold. 2018-02-22. Large and realistic models of Amorphous Silicon. https://doi.org/10.1016/j.jnoncrysol.2018.04.011

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