Nearly defect-free dynamical models of disordered solids: The case of amorphous silicon

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 molecular-dynamics 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 molecular-dynamics simulations.

8 pages, 8 figures

References in corpus (3)

• Experimentally Constrained Molecular Relaxation: The case of hydrogenated amorphous silicon
• Real space information from Fluctuation electron microscopy: Applications to amorphous silicon
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Cited by in corpus (5)

• Quantifying Chemical Structure and Atomic Energies in Amorphous Silicon Networks
• Large and realistic models of Amorphous Silicon
• Indirect Learning of Interatomic Potentials for Accelerated Materials Simulations
• On the origin and the structure of the first sharp diffraction peak of amorphous silicon
• Extended-range order in tetrahedral amorphous semiconductors: The case of amorphous silicon