Control of defect processes in photovoltaic materials is essential for realizing high-efficiency
solar cells and related optoelectronic devices. Native defects and extrinsic dopants tune the …

Far from equilibrium phenomenon is a central theme of contemporary material research.
Such phenomenon can exhibit itself in atomic structure and dynamics, but very often it also …

Copper‐plated interconnects were widely adopted for volume manufacture of integrated
circuits after more than a decade of intensive research to demonstrate that use of Cu would …

The computation of electron repulsion integrals (ERIs) over Gaussian-type orbitals (GTOs) is
a challenging problem in quantum-mechanics-based atomistic simulations. In practical …

Low-energy impurity diffusion in a host material is often regarded as an adiabatic process,
characterized by its adiabatic potential energy barrier. Here we show that the diffusion …

Alkali-metal β/β′′ aluminas are among the fastest ionic conductors, yet little is understood
about the role of defects in the ion transport mechanism. Here, we use density functional …

We report a theoretical investigation of the impact of hyperdoping with chalcogens (Se and
Te) and pnictogens (P and As) on free-carrier concentrations of Si, employing density …

Sodium (Na) impurities in silicon solar cells are considered to play an important role in
potential-induced degradation (PID), a significant cause of solar cell degradation and failure …

Semiconductors offer a promising platform for physical implementation of qubits, but their
broad adoption is presently hindered by limited scalability and/or very low operating …

This theoretical–experimental study focuses on the formation of the substitutional-tri-
interstitial cluster Cu s1 Cu i3, which has been proposed as the photoluminescence defect …