Elastic constants of the II-IV nitride semiconductors MgSiN$_{2}$, MgGeN$_{2}$ and MgSnN$_{2}$

TL;DR

This study uses density functional theory to calculate the elastic properties of MgSiN$_{2}$, MgGeN$_{2}$, and MgSnN$_{2}$, comparing them with related nitrides to assess their potential for epitaxial growth.

Contribution

First theoretical calculation of elastic constants for MgSiN$_{2}$, MgGeN$_{2}$, and MgSnN$_{2}$, validated against experimental data of similar nitrides.

Findings

MgSiN$_{2}$ has elastic moduli in good agreement with experiments.

MgSiN$_{2}$ and MgGeN$_{2}$ are softer than AlN and GaN.

These materials can potentially be grown on AlN and GaN substrates without significant lattice mismatch.

Abstract

The single crystal elastic constants, polycrystalline elastic moduli and related properties of orthorhombic MgSiN$_{2}$, MgGeN$_{2}$ and MgSnN$_{2}$ have been calculated using density functional theory and compared to the related wurtzite structured AlN, GaN and InN. Since there are no experimental studies of single crystal elastic properties of neither MgSiN$_{2}$, MgGeN$_{2}$ or MgSnN$_{2}$, we have established the accuracy of the calculations by comparison with experimental data for AlN, GaN and InN. The calculated polycrystalline elastic moduli of MgSiN$_{2}$ are found to be in good agreement with available experimental elastic moduli. It will be shown that MgSiN$_{2}$ and MgGeN$_{2}$ have a small $xy$-plane lattice mismatch with AlN and GaN, respectively, while at the same time being significantly softer than both AlN and GaN. This shows that MgSiN$_{2}$ and MgGeN$_{2}$ should be possible to be grown on AlN and GaN without significant lattice mismatch or strain.