The Amorphous-Crystal Interface in Silicon: a Tight-Binding Simulation

TL;DR

This study uses tight-binding simulations to analyze the structural features of the amorphous-crystal silicon interface, revealing defect structures and interface energies relevant to crystallization processes.

Contribution

It introduces a combined empirical and tight-binding simulation approach to characterize silicon interfaces, highlighting defect structures and interface energies.

Findings

Presence of <110> chains with defects near the interface

Order is lost over short distances in the amorphous region

Interface energy measured at 0.49 +/- 0.05 J/m^2

Abstract

The structural features of the interface between the cystalline and amorphous phases of Si solid are studied in simulations based on a combination of empirical interatomic potentials and a nonorthogonal tight-binding model. The tight-binding Hamiltonian was created and tested for the types of structures and distortions anticipated to occur at this interface. The simulations indicate the presence of a number of interesting features near the interface. The features that may lead to crystallization upon heating include <110> chains with some defects, most prominently dimers similar to those on the Si(001) 2x1 reconstructed free surface. Within the amorphous region order is lost over very short distances. By examining six different samples with two interfaces each, we find the energy of the amorphous-crystal interface to be 0.49 +/- 0.05 J/m^2