Extended-Range Order In Tetrahedral Amorphous Semiconductors: The Case of Amorphous Silicon

Document Type

Article

Publication Date

3-15-2022

Department

Physics and Astronomy

School

Mathematics and Natural Sciences

Abstract

This paper reports the presence of extended-range ordering in the atomic pair-correlation function of amorphous silicon (a − Si) using ultralarge 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 Å, which is 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 effect of the oscillations on the first sharp diffraction peak (FSDP) in the structure factor is addressed by obtaining a semianalytical 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 is primarily determined by the medium-range atomic correlations of up to a length of 20 Å in amorphous silicon.

Publication Title

Physical Review B

Volume

105

Issue

11

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