Influence of vacancies on the optical and electronic properties of the rhombohedral In₂O₃ oxide

Abstract

To study the vacancy mechanism of In2O3, we apply the first‐principles method to study the influence of vacancy on the structural stability, electronic and optical properties of the rhombohedral In2O3. Two vacancies: In‐vacancy (V‐In) and O‐vacancy (V‐O) are considered here. The calculated results show that the rhombohedral In2O3 with In‐vacancy and O‐vacancy are thermodynamic and dynamical stabilities based on the vacancy formation energy and phonon dispersion. In particular, In‐vacancy has better thermodynamic stability in comparison to the O‐vacancy. Importantly, the rhombohedral In2O3 exhibits ultraviolet properties. However, two vacancies lead to the peak migration from the ultraviolet region to the visible light region. Furthermore, it is found that the calculated band gap of In2O3 with In‐vacancy is 1.07 eV, which is wider than the parent In2O3 (0.841 eV). Naturally, the wide band gap of In‐vacancy is that the removed In atom aggravates the difficulty of the electronic interaction between the conduction band and the valence band near the Fermi level. On the contrary, O‐vacancy shows metallic behavior because O‐vacancy (V‐O) enhances the electronic interaction near the Fermi level.

Prediction of the Structural, Mechanical, and Physical Properties of GaC: As a Potential Third-Generation Semiconductor Material

“…III–V group semiconductors are widely used in various advanced industries, including electronics, information, communications, and energy, due to their wide band gap, big Baliga FOM, and short adsorption edge. − For these III–V group semiconductors, Si-based and Ge-based compounds are known as the first-generation semiconductors, which promote the development of information technology. , GaAs-based and InP-based compounds are regarded as second-generation semiconductors, which are used in high-power and high-frequency devices, radio communication, and infrared LEDs. , GaN and SiC are regarded as the third-generation semiconductors, which are potentially applied in electronic mobility transistors, ultraviolet photodetectors, lasers, power devices, and short-wavelength photoelectric devices. , …”

“…Calculated Lattice Parameters (Å), Density ρ (g/cm3 ), Volume V (Å 3 ), and ΔH (eV/mol) of Three GaC and One GaN Materials…”