Ion migration in semiconductor devices is facilitated by the presence of point defects and
has a major influence on electronic and optical properties. It is important to understand and …

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 …

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 complex interrelationships among thermoelectric parameters mean that a priori design
of high-performing materials is difficult. However, band engineering can allow the power …

Antimony sulfide (Sb2S3) is a promising candidate as an absorber layer for single-junction
solar cells and the top subcell in tandem solar cells. However, the power conversion …

Although indium vanadate (InVO 4) is an excellent n-type semiconductor, a controlled n-type
carrier concentration of the InVO 4 photocatalyst is required to enhance its photocatalytic …

Lithium phosphides are an emerging class of Li+ ion conductors for solid state battery
applications. Despite potentially favorable characteristics as a solid electrolyte …

Lead-halide perovskites (LHPs) have shot to prominence as efficient energy conversion
materials that can be processed using cost-effective fabrication methods. A widely-quoted …

Composition engineering offers a promising approach to discover new semiconductors with
attractive optoelectronic properties. Screening based on high-throughput atomistic …