Piezoelectric properties of $\mathrm{Ga_2O_3}$: a first-principle study

TL;DR

This study uses first-principles calculations to determine the piezoelectric and electronic properties of orthorhombic $ ext{Ga}_2 ext{O}_3$, revealing its potential as a high-performance piezoelectric material.

Contribution

It provides the first detailed theoretical analysis of the piezoelectric tensor and electronic structure of $ ext{Ga}_2 ext{O}_3$, demonstrating its promising piezoelectric properties.

Findings

Piezoelectric strain tensors are comparable or higher than common materials.

Predicted band gap of 4.66 eV closely matches experimental data.

Mechanical properties such as bulk and shear moduli are estimated.

Abstract

The compounds exhibit piezoelectricity, which demands to break inversion symmetry, and then to be a semiconductor. For $\mathrm{Ga_2O_3}$, the orthorhombic case ($\epsilon$-$\mathrm{Ga_2O_3}$) of common five phases breaks inversion symmetry. Here, the piezoelectric tensor of $\epsilon$-$\mathrm{Ga_2O_3}$ is reported by using density functional perturbation theory (DFPT). To confirm semiconducting properties of $\epsilon$-$\mathrm{Ga_2O_3}$, its electronic structures are studied by using generalized gradient approximation (GGA) and Tran and Blaha's modified Becke and Johnson (mBJ) exchange potential. The gap value of 4.66 eV is predicted with mBJ method, along with the the effective mass tensor for electrons at the conduction band minimum (CBM) [about 0.24 $m_0$]. The mBJ gap is very close to the available experimental value. The elastic tensor $C_{ij}$ and piezoelectric stress tensor $e_{ij}$ are attained by DFPT, and then piezoelectric strain tensor $d_{ij}$ are calculated from $C_{ij}$ and $e_{ij}$. In this process, average mechanical properties of $\epsilon$-$\mathrm{Ga_2O_3}$ are estimated, such as bulk modulus, Shear modulus, Young's modulus and so on. The calculated $d_{ij}$ are comparable and even higher than commonly used piezoelectric materials such as $\alpha$-quartz, ZnO, AlN and GaN.