Significant improvement in the piezoelectric properties and electromechanical coupling factors of wurtzite AlN compound under high pressures

Z. A. A. R. Almaghbash,M. Belabbas,A. Cherifi,B. Djellouli,A. Dahani,O. Arbouche

doi:10.1007/s10825-021-01767-8

Abstract

This work describes a theoretical study of the pressure effect in structural, elastic, piezoelectric and dielectric properties as well as electromechanical coupling factors of wurtzite AlN, obtained by ab-initio calculations using pseudo-potential plane waves (PP-PW) that combine the density functional theory (DFT) and density functional perturbation theory (DFPT). The results of the calculation indicate that the parameters of AlN crystal cells and the volume of AlN crystalline crystal cells decrease notably with increasing pressures from 0 to 40 GPa. Due to an increase in the value of the direct piezoelectric constant (\({e}_{33})\) and a decrease in the value of the elastic constant (\({C}_{33}\)), there is a significant improvement in the value of the converse piezoelectric constant (\({d}_{33}\)). The improvement in the piezoelectric value leads to a higher value in electromechanical coupling coefficient. Our results agree well with previous theoretical and experimental research. We hope that our results will provide guidelines for the realistic application as well as further research of high-performance compounds appropriate for applications in a multitude of fields of study, such as biomedical engineering.

Highlights

Aluminum nitride (AlN) is one of the most important semiconductors used in various fields of applications such as optical electronic devices, cell phones, and optical detectors [1,2,3]
Under normal temperature and pressure conditions, AlN compound crystallizes according to the hexagonal structure B4, whose group space symmetry is of type P63mc or cubic structure whose group space symmetry is of type F-43m (216 ) [8]
We focus on the theoretical investigation of the piezoelectric and dielectric properties and electromechanical coupling factors of the wurtzite AlN compound at high pressure

Summary

Introduction

Aluminum nitride (AlN) is one of the most important semiconductors used in various fields of applications such as optical electronic devices, cell phones, and optical detectors [1,2,3]. Given some important properties that this compound possesses, such as dielectric, mechanical, thermal conductivity and corrosion resistance. The increase in pressure leads to an increase in the piezoelectric properties, which leads to an improvement in the electromechanical coupling factors. There is a crucial need to study materials and to know their physical properties, which include structural, elastic, piezoelectric and dielectric properties, in order to describe devices with extreme precision. We focus on the theoretical investigation of the piezoelectric and dielectric properties and electromechanical coupling factors of the wurtzite AlN compound at high pressure. The findings on structural, elastic, piezoelectric dielectric properties and electromechanical coupling factors under high pressure are described. Far as we know, there are no reports regarding the effect of pressure on piezoelectric, dielectric, and, electromechanical coupling parameters

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Conclusion