Within a tight-binding molecular dynamics scheme we investigate pure amorphous silicon (a-Si) obtained by direct quenching from the melt. Using different rates for the cooling process, we demonstrate that both structural and electronic properties of a-Si depend on the sample preparation. Possible size-effects are also investigated using 64- and 216-atom supercells. Finally, we discuss the reliability and transferability of the present scheme for large scale simulations of covalent materials.
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We thank the CINECA (Bologna, Italy) for computational support offered through the grant Prot.no. 92/880-5, authorized by the Consiglio d’Amministrazione. One of us (L.C.) also acknowledge the Centre Européen de Calcul Atomique et Moléculaire (Orsay-Cedex, France) for kind hospitality and computational support.
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Colombo, L., Servalli, G. Quantum Simulation of Amorphous Silicon: Preparation, Structure and Properties. MRS Online Proceedings Library 291, 61–66 (1992). https://doi.org/10.1557/PROC-291-61