Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 148, Issue 20, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.5021813
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Funding
- U.S. National Science Foundation [DMR 1507166, DMR 1507118]
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It is widely accepted in the materials modeling community that defect-free realistic networks of amorphous silicon cannot be prepared by quenching from a molten state of silicon using classical or ab initio molecular-dynamics (MD) simulations. In this work, we address this long-standing problem by producing nearly defect-free ultra-large models of amorphous silicon, consisting of up to half a million atoms, using classicalMDsimulations. The structural, topological, electronic, and vibrational properties of the models are presented and compared with experimental data. A comparison of the models with those obtained from using the modifiedWooten-Winer-Weaire bond-switching algorithm shows that the models are on par with the latter, which were generated via event-based total-energy relaxations of atomistic networks in the configuration space. The MD models produced in this work represent the highest quality of amorphous-silicon networks so far reported in the literature using MD simulations. Published by AIP Publishing.
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