Defects determine many important properties and applications of materials, ranging from
doping in semiconductors, to conductivity in mixed ionic–electronic conductors used in …

To explore the possibility of oxygen dimerization─ particularly, the formation of molecular
oxygen-like species─ in the bulk of LiNiO2 lithium ion cathode materials at high states of …

Defects dictate the properties of many functional materials. To understand the behaviour of
defects and their impact on physical properties, it is necessary to identify the most stable …

Transparent conducting oxides (TCOs) possess a unique combination of optical
transparency and electrical conductivity, making them indispensable in optoelectronic …

Summary Antimony selenide (Sb 2 Se 3) is at the forefront of an emerging class of
sustainable photovoltaic materials. Despite notable developments over the past decade, the …

The phenomenon of negative-U behavior, where a defect traps a second charge carrier
more strongly than the first, has been established in many host crystals. Here, we report the …

Copper-chalcogenides are promising candidates for thin film photovoltaics due to their ideal
electronic structure and potential for defect tolerance. To this end, we have theoretically …

New wide band gap semiconductors are needed to increase the power, voltage, and
switching frequency limits of power electronic devices. A recent computational search …

We investigated the dielectric breakdown (BD) mechanism in amorphous alumina (a-Al2O3)
metal-insulator-metal (MIM) stacks. Density functional theory (DFT) calculations reveal that …

Point defects are ubiquitous in solid-state compounds, dictating many functional properties
such as conductivity, catalytic activity and carrier recombination. Over the past decade, the …