Document Type

Article

Publication Date

5-28-2018

Department

Physics and Astronomy

School

Mathematics and Natural Sciences

Abstract

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 classical MD simulations. 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 modified Wooten-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.

Comments

This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in [Atta-Fynn, R., and Biswas, P. (2018).

Publication Title

The Journal of Chemical Physics

Volume

148

Issue

20

First Page

1

Last Page

8

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