The role of native point defects and donor impurities in the electrical properties of ZnSbO: a hybrid density-functional study.

The ceramic material zinc antimony oxide ZnSbO has promising electrical and magnetic properties, making it suitable for various applications such as electrochemical and energy storage. However, the effects of point defects and impurities on its electrical properties have never been revealed. Here, we employ hybrid density-functional calculations to investigate the energetics and electronic properties of native point defects and donor impurities in ZnSbO.

Energetics and optical properties of carbon impurities in rutile TiO.

Titanium dioxide is one of the most promising materials for many applications such as photovoltaics and photocatalysis. Non-metal doping of TiO is widely used to improve the photoconversion efficiency by shifting the absorption edge from the UV to visible-light region. Here, we employ hybrid density-functional calculations to investigate the energetics and optical properties of carbon (C) impurities in rutile TiO.