Ordering in ternary nitride semiconducting alloys

TL;DR

This paper provides a comprehensive theoretical analysis of ordering phenomena in nitride ternary alloys, examining how composition, temperature, and strain influence short and long-range order using Monte Carlo simulations and energetic models.

Contribution

It introduces a detailed Monte Carlo-based methodology to analyze ordering in nitride alloys, incorporating both short-range and long-range order parameters under various conditions.

Findings

Identification of specific ordering patterns in GaInN, AlInN, and AlGaN alloys.

Quantitative analysis of the influence of strain and composition on ordering.

Development of new parameters for detecting long-range order in alloys.

Abstract

We present a thorough theoretical study of ordering phenomena in nitride ternary alloys GaInN, AlInN, and AlGaN. Using the Monte Carlo approach and energetics based on the Keating model we analyze the influence of various factors on ordering in bulk crystals and epitaxial layers. We characterize the degree of both short range order (SRO) and long ranger order (LRO) for different compositions, temperatures and for substrates associated with different epitaxial strain. For the description of the SRO the Warren-Cowley parameters related to the first four coordination shells are used. The LRO is detected by means of the introduced sim-LRO parameter, based on the Bragg-Williams approach. The description of the observed long-range ordering patterns and conditions for their occurrence follows.