Solar driven catalysis on semiconductors to produce clean chemical fuels, such as
hydrogen, is widely considered as a promising route to mitigate environmental issues …

Positron annihilation spectroscopy is particularly suitable for studying vacancy-type
defects<? format?> in semiconductors. Combining state-of-the-art experimental and …

Hydrogen is a promising fossil-fuel alternative fuel owing to its environmentally neutral
emissions and high energy density. However, the need for purified water and external power …

The fundamental energy gap of a periodic solid distinguishes insulators from metals and
characterizes low-energy single-electron excitations. However, the gap in the band structure …

The heterojunction is a great approach to profit the photogenerated electrons and holes
separation and then enhance the photoelectric current for the photochemical reactions, such …

The band lineup, or alignment, of semiconductors is investigated via first-principles
calculations based on density functional theory (DFT) and many-body perturbation theory …

Recent first-principles approaches to semiconductors are reviewed, with an emphasis on
theoretical insight into emerging materials and in silico exploration of as-yet-unreported …

The limited number of known low-band-gap photoelectrocatalytic materials poses a
significant challenge for the generation of chemical fuels from sunlight. Using high …

Hexagonal BN (h-BN) is attracting a lot of attention for two-dimensional electronics and as a
host for single-photon emitters. We study the properties of native defects and impurities in h …

We investigate the properties of Mg acceptors in nitride semiconductors with hybrid
functional calculations. We find that although the thermodynamic transition level is relatively …