DFT Data on the "Identification of the Kirkendall effect as a mechanism responsible for thermal decomposition of the InGaN/GaN MQWs system"

The dataset included in the compressed archive contains numerical results that support the study on the Kirkendall effect as a mechanism responsible for the thermal decomposition of the InGaN/GaN MQWs system. These results were obtained through a series of computational simulations and theoretical analyses based on first-principles calculations using Density Functional Theory (DFT) and Harmonic Transition State Theory (HTST). The study systematically explores atomic diffusion in semiconductor materials by evaluating the migration of indium (In) and gallium (Ga) atoms under various compositional and thermal conditions.

To achieve this, the research involved:

• Computing migration energy barriers for In and Ga atoms within different In_xGa_1-xN alloys and GaN.
• Investigating phonon dispersion relations to assess lattice dynamics and their influence on atomic diffusion.
• Analyzing changes in vibrational free energy to determine entropy effects and their role in defect migration.
• Calculating temperature-dependent diffusion coefficients for In and Ga atoms to quantify their mobility in different environments.

The primary objective of these computations was to establish a comprehensive understanding of how diffusion-driven mechanisms contribute to void formation at material interfaces, specifically in the context of the Kirkendall effect. The insights derived from this dataset provide valuable information for optimizing the stability and performance of InGaN/GaN-based optoelectronic devices.

This dataset is integral to validating the theoretical framework and computational results presented in the study. Researchers can use it to reproduce results, compare with experimental findings, or extend the analysis of diffusion mechanisms in semiconductor materials.