Amorphous indium phosphide from first principles

TL;DR

This study uses first-principles molecular dynamics to analyze the structure and electronic properties of amorphous InP, revealing chemical order, defects, and the unlikelihood of pressure-induced amorphization.

Contribution

It provides detailed atomic-level insights into amorphous InP's structure, defects, and stability, based on first-principles simulations.

Findings

Amorphous InP is chemically ordered despite defects.

About 8% of bonds are 'wrong bonds' due to coordination defects.

Pressure-induced amorphization of InP is energetically unfavorable.

Abstract

We report detailed and extensive first-principles molecular-dynamics (MD) simulations of the structure and electronic properties of amorphous InP produced by rapid quenching from the liquid. The structure of the material is found to be strongly ordered chemically, even though there is a significant number of coordination defects and despite the presence of odd-membered rings. We find, as a consequence, that there exists ``wrong bonds'' in the system, in an amount of about 8%; these result from the presence of coordination defects, not of local composition fluctuations, as has been conjectured. The system, in fact, is found to be over-coordinated, which might be the reason for the observed higher density of a-InP compared to c-InP. We have also investigated the possibility of pressure-amorphizing InP. Our calculations indicate that the cost of a transformation of the compressed zinc-blende crystal into an amorphous phase is so large that it is very unlikely that it would take place.