With suitable band gap (E g∼ 1.7 eV), superb optoelectronic properties, and thermal
stability, CsPbI 3 has been widely acknowledged as a competitive candidate for photovoltaic …

It is known that the Kohn–Sham eigenvalues do not characterize experimental excitation
energies directly, and the band gap of a semiconductor is typically underestimated by local …

Hybrid tin-iodide perovskites are investigated as potential lead-free replacement of the lead-
iodide perovskites; however, the intrinsic operational limit of these systems has not been …

To cover future green energy needs, new absorber materials must augment silicon in the
established photovoltaic (PV) technology.(Hybrid) perovskites emerged as materials for this …

We revisit the Slater half-occupation technique within the DFT-1/2 method to provide
improved accuracy of 2D and 3D halide perovskites band gaps at a moderate computational …

Transparent conductive oxides, such as TiO2, are important functional materials for
optoelectronic and photovoltaic devices. We investigate the electronic bulk properties of the …

Organic‐inorganic hybrid perovskite materials have captured many researchers' interest in
solar cell application during the last decade. Due to their astonishing photoelectric …

Cs2AgBiBr6 is a stable halide double perovskite with a bandgap of about 2.2 eV. Therefore,
it is intensively studied as a potential lead‐free alternative to hybrid perovskite solar cell …

Perovskite material attracts great interest in many sciences and engineering fields. It is
meaningful to improve the accuracy of judging whether ABX 3 and A 2 B'B''X 6 compounds …

We use nonadiabatic (NA) molecular dynamics to demonstrate that the nonradiative electron–
hole recombination is delayed and accelerated by the Stone-Wales (SWs) and phosphorus …