Binary nitride semiconductors have important applications in the industrial and technological fields. In this work, based on the recently reported metastable $Pca{2}_1$ phase of SbN, we investigated its structural stability, ferroelectric, dielectric, and piezoelectric properties using first-principles calculations. Our results indicate that the metastable SbN can be stabilized with a small hydrostatic pressure. Furthermore, we theoretically confirmed the presence of ferroelectricity in SbN, driven by stereochemically active ${\mathrm{Sb}}^{3+}5s^2$ lone pair electrons. The estimated polarization value is close to that of traditional ${\mathrm{PbTiO}}_3$. Moreover, SbN exhibits anisotropic dielectric constants, particularly in the ionic contribution part, primarily arising from the distinct mode-effective charges along different directions. In addition, SbN also exhibits a large $d_{33}$ piezoelectric response, which is approximately four times larger than that of wurtzite-type AlN. The large $d_{33}$ value is originated from the enhanced sensitivity of the atomic coordinates to the external strain $\frac{\mathrm{d}{u}_3}{\mathrm{d}{\eta }_3}$ and softening of the elastic constant $C_{33}$. Therefore, our study provides meaningful theoretical guidance for the future experimental synthesis of stable binary nitride semiconductors and their device applications.

• Received 20 July 2023
• Revised 18 October 2023
• Accepted 23 October 2023

DOI:https://doi.org/10.1103/PhysRevB.108.174110