This Review highlights basic and transition metal conducting and semiconducting oxides.
We discuss their material and electronic properties with an emphasis on the crystal …

Point defects and impurities strongly affect the physical properties of materials and have a
decisive impact on their performance in applications. First-principles calculations have …

In the past ten years we have witnessed a revival of, and subsequent rapid expansion in, the
research on zinc oxide (ZnO) as a semiconductor. Being initially considered as a substrate …

We have performed a comprehensive first-principles investigation of native point defects in
ZnO based on density functional theory within the local density approximation (LDA) as well …

Oxygen vacancies in crystal have important impacts on the electronic properties of ZnO. With
ZnO2 as precursors, we introduce a high concentration of oxygen vacancies into ZnO …

As an alternative to the gold standard TiO2 photocatalyst, the use of zinc oxide (ZnO) as a
robust candidate for wastewater treatment is widespread due to its similarity in charge …

In recent years, there has been increasing interest in ZnO nanostructures due to their variety
of morphologies and availability of simple and low cost processing. While there are still …

Zinc oxide (ZnO) is a wide band gap semiconductor with potential applications in
optoelectronics, transparent electronics, and spintronics. The high efficiency of UV emission …

Contemporary theories of defects and impurities in semiconductors rely to a large extent on
supercell calculations within density-functional theory using the approximate local-density …

Oxygen vacancies in metal oxides can serve as electron trap centers to capture CO 2 and
lower energy barriers for the electrochemical CO 2 reduction reaction (CO 2 RR). Under …