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.
@article{arxiv.1802.08190,
title = {Large and realistic models of Amorphous Silicon},
author = {Dale Igram and Bishal Bhattarai and Parthapratim Biswas and D. A. Drabold},
journal= {arXiv preprint arXiv:1802.08190},
year = {2018}
}