Point defects and complexes may affect significantly physical, optical, and electrical
properties of semiconductors. The Cu (In, Ga) Se2 alloy is an absorber material for low‐cost …

Ni-doped MoS2 has useful tribological, optoelectronic, and catalytic properties. Experiment
and theory on doped MoS2 have focused on monolayers or finite particles: theoretical …

The optimization and application of new functional materials depends critically on our ability
to manipulate the charge carrier density. Despite predictions of good n-type thermoelectric …

The accurate prediction of electronic and optical properties in chalcopyrite semiconductors
has been a persistent challenge for density-functional-theory (DFT)-based approaches …

Using first-principles calculations, the structural, electronic, and defect properties of AgInSe2
(AIS), AgGaSe2 (AGS), and their alloys (AIGS) are systematically studied and compared with …

Diamond like semiconductors (DLS) have emerged as candidates for thermoelectric energy
conversion. Towards understanding and optimizing performance, we present a …

High-performance thermoelectric (TE) materials rely on semiconductors with suitable
intrinsic properties for which carrier concentrations can be controlled and optimized. To …

As mixed ionic–electronic conductors (MIECs), ABO3 perovskite oxides and derivative
compounds are candidates for applications such as solid oxide fuel and electrolysis cells …

Quantum spin liquids (QSLs) have become prominent materials of interest in the pursuit of
fault-tolerant materials for quantum computing applications. This is due to the fact that these …

Iron pyrites, FeS 2, is one of the most interesting photovoltaic materials because of its
excellent absorption coefficient, environmentally friendly, and inexpensive nature however, it …