Point defects and impurities strongly affect the physical properties of materials and have a
decisive impact on their performance in applications. First-principles calculations have …

Copper‐oxide compound semiconductors provide a unique possibility to tune the optical
and electronic properties from insulating to metallic conduction, from bandgap energies of …

Vacancy-ordered double perovskites of the general formula A 2 BX 6 are a family of
perovskite derivatives composed of a face-centered lattice of nearly isolated [BX 6] units with …

A joint experimental and theoretical study is presented for the electronic structures of copper
oxides including C u 2 O, CuO, and the metastable mixed-valence oxide C u 4 O 3. The …

Atomically thin two-dimensional (2D) materials have received considerable research interest
due to their extraordinary properties and promising applications. Here we predict the …

By using density-functional theory and many-body perturbation theory based first-principles
calculations, we have systematically investigated the electronic and optical properties of …

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

Using first principles calculations we showed that the electronic and optical properties of
single-layer black phosphorus (BP) depend strongly on the applied strain. Due to the strong …

A self-consistent scheme for determining the optimal fraction of exact exchange for full-range
hybrid functionals is presented and applied to the calculation of band gaps and dielectric …

SnS is a potential earth-abundant photovoltaic (PV) material. Employing both theory and
experiment to assess the PV relevant properties of SnS, we clarify on whether SnS has an …