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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.
In this paper we report the structure of voids in several thousand atom models of hydrogenated amorphous silicon. The models are produced by jointly employing experimental information from Smets and coworkers  and first principles simulations . We demonstrate the existence of a useful correlation between the presence of large irreducible rings and the voids in hydrogenated amorphous silicon networks. Molecular hydrogen is observed in the models, and discussed.
The low-temperature dynamics in amorphous silicon occurs through a sequence of discrete, activated events that reorganize the topology of the network. In this review, we present some recent work done to understand better the nature of these events and the associated dynamics ina-Si. Using the activation-relaxation technique (ART), we generated more than 8000 events in a 1000-atom model ofa-Si, providing an extensive database of relaxation and diffusion mechanisms. The generic properties of these events, such as the number of involved atoms and the activation energies, were investigated and foundto be in agreement with experimental data. As it turns out, the bond-transposition mechanism proposed by Wooten, Winer and Weaire (WWW) some time ago plays an important role in the events generated by ART. We have therefore turned to an optimized version of the WWW algorithm to generate the best overall configurations ofa-Si available today. We discuss the details of the optimization and present the structural and electronic properties of the resulting models.
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