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Atomistic simulation of nearly defect-free models of amorphous silicon: An information-based approach

Published online by Cambridge University Press:  31 January 2019

Dil K. Limbu Open the ORCID record for Dil K. Limbu [Opens in a new window] ,
Raymond Atta-Fynn  and
Parthapratim Biswas
Dil K. Limbu*
Affiliation:
Department of Physics and Astronomy, University of Southern Mississippi, Hattiesburg, Mississippi39406, USA
Raymond Atta-Fynn
Affiliation:
Department of Physics, University of Texas at Arlington, Arlington, Texas76019, USA
Parthapratim Biswas
Affiliation:
Department of Physics and Astronomy, University of Southern Mississippi, Hattiesburg, Mississippi39406, USA
*
*(Email: dil.limbu@usm.edu)
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Abstract

We present an information-based total-energy optimization method to produce nearly defect-free structural models of amorphous silicon. Using geometrical, structural, and topological information from disordered tetrahedral networks, we have shown that it is possible to generate structural configurations of amorphous silicon, which are superior than the models obtained from conventional reverse Monte Carlo and molecular dynamics simulations. The new data-driven hybrid approach presented here is capable of producing atomistic models with structural and electronic properties which are on a par with those obtained from the modified Wooten-Winer-Weaire (WWW) models of amorphous silicon. Structural, electronic, and thermodynamic properties of the hybrid models are compared with the best dynamical models obtained from using machine-intelligence-based algorithms and efficient classical molecular dynamics simulations, reported in the recent literature. We have shown that, together with the WWW models, our hybrid models represent one of the best structural models so far produced by total-energy-based Monte Carlo methods in conjunction with experimental diffraction data.

Keywords

amorphoussimulationmodeling
Type
Articles
Information
MRS Advances , Volume 4 , Issue 2: Characterization, Mechanical Properties and Structure-Property Relationships , 2019 , pp. 87 - 93
Copyright
Copyright © Materials Research Society 2019 

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