Piezoelectric properties of Ga2O3: a first-principle study

The compounds exhibit piezoelectricity, which demands to break inversion symmetry, and then to be a semiconductor. For Ga 2 O 3 , the orthorhombic case ( ϵ -Ga 2 O 3 ) of common five phases breaks inversion symmetry. Here, the piezoelectric tensor of ϵ -Ga 2 O 3 is reported by using density function...

Full description

Saved in:
Bibliographic Details
Published inThe European physical journal. B, Condensed matter physics Vol. 93; no. 1
Main Authors Guo, San-Dong, Du, Hui-Min
Format Journal Article
LanguageEnglish
Published Berlin/Heidelberg Springer Berlin Heidelberg 2020
Springer Nature B.V
Subjects
Bulk modulus
Complex Systems
Condensed Matter Physics
Conduction bands
Finite difference method
First principles
Fluid- and Aerodynamics
Gallium nitrides
Gallium oxides
Mathematical analysis
Mechanical properties
Modulus of elasticity
Perturbation theory
Physics
Physics and Astronomy
Piezoelectricity
Regular Article
Shear modulus
Solid State Physics
Symmetry
Tensors
Zinc oxide
Solid State and Materials
Online AccessGet full text

Cover

More Information
Summary:The compounds exhibit piezoelectricity, which demands to break inversion symmetry, and then to be a semiconductor. For Ga 2 O 3 , the orthorhombic case ( ϵ -Ga 2 O 3 ) of common five phases breaks inversion symmetry. Here, the piezoelectric tensor of ϵ -Ga 2 O 3 is reported by using density functional perturbation theory (DFPT). To confirm semiconducting property of ϵ -Ga 2 O 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 effective mass tensor for electron 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 are calculated by using the finite difference method (FDM), 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 ϵ -Ga 2 O 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 α -quartz, ZnO, AlN and GaN. Graphical abstract
ISSN:1434-6028
1434-6036
DOI:10.1140/epjb/e2019-100516-6