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We present an information-based total-energy optimization method to producenearly defect-free structural models of amorphous silicon. Using geometrical,structural and topological information from disordered tetrahedral networks, wehave shown that it is possible to generate structural configurations ofamorphous silicon, which are superior than the models obtained fromconventional reverse Monte Carlo and molecular-dynamics simulations. The newdata-driven hybrid approach presented here is capable of producing atomisticmodels with structural and electronic properties which are on a par with thoseobtained from the modified Wooten-Winer-Weaire (WWW) models of amorphoussilicon. Structural, electronic and thermodynamic properties of the hybridmodels are compared with the best dynamical models obtained from usingmachine-intelligence-based potentials and efficient classicalmolecular-dynamics simulations, reported in the recent literature. We haveshown that, together with the WWW models, our hybrid models represent one ofthe best structural models so far produced by total-energy-based Monte Carlomethods in conjunction with experimental diffraction data and a few structuralconstraints.

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