Quantum mechanics

Fermi level

Ground state

Chemical physics

Oxide

Metallurgy

Materials science

Electronic band structure

Atomic physics

Electronic structure

Perovskite (structure)

Hexagonal crystal system

Physics

Zirconium

Condensed matter physics

Suboxide

Crystallography

Chemistry

Electron

Hexagonal phase

Materials Science and Engineering B

Zirconium oxides (Zr-O) has been widely used in energy storage system, catalyst, microelectronic, optoelectronics, and high-temperature ceramics etc. Unfortunately, the ground state structure, electronic and optical properties of Zr3O are unclear until now. Here, we apply the first-principles calculations to study the structure, electronic and optical properties of Zr3O. Three Zr3O oxides: rhombohedral (R32), rhombohedral (R-3c) and hexagonal (P6322) phase are studied. The results show that three Zr3O oxides are thermodynamic and dynamical stabilities. The calculated phonon density of state (PhDOS) further demonstrates the stable of Zr3O oxides. In particular, it is found that the rhombohedral (R-3c) Zr3O is slightly more stable than the other two Zr3O oxides. Unlike ZrO2, the Zr3O oxides exhibit better electronic properties due to the electronic jump between Zr- excitation band and Zr- conduction band near the Fermi level. Compared to the hexagonal Zr3O, the host peak of the rhombohedral Zr3O move into the low energy region, which leads to the red shift phenomenon occurs. In addition, it is found that the rhombohedral (R32, No.155) Zr3O oxide has better storage optical properties compared to the other two Zr3O oxides.

First-principles investigation of structural stability, electronic and optical properties of suboxide (Zr3O)