Extended-range order in tetrahedral amorphous semiconductors: The case of amorphous silicon

Abstract

This paper reports the presence of extended-range ordering in the atomic pair-correlation function of amorphous silicon ($a$-Si) using ultra-large atomistic models obtained from Monte Carlo and molecular-dynamics simulations. The extended-range order manifests itself in the form of radial oscillations, on the length scale of 20-40 angstrom, which are examined by directly analyzing the radial distribution of atoms in distant coordination shells and comparing the same with those from a class of partially-ordered networks of Si atoms and disordered configurations of crystalline silicon from an information-theoretic point of view. The study suggests that the extended-range radial oscillations principally originate from the propagation of radial ordering from the first few atomic shells to a distance of up to 40 angstrom. The effect of these oscillations on the first sharp diffraction peak (FSDP) in the structure factor is addressed by obtaining a semi-analytical expression for the static structure factor of $a$-Si, and calculating an estimate of the error of the intensity of the FSDP associated with the truncation of radial information from distant shells. The results indicate that the extended-range oscillations do not have any noticeable effects on the position and intensity of the FSDP, which are primarily determined by the medium-range atomic correlations of up to a length of 20 angstrom in amorphous silicon.