We demonstrate that halide content strongly affects nonradiative electron–hole recombination in all-inorganic perovskite quantum dots (QDs). Using time domain density functional theory and nonadiabatic molecular dynamics, we show that replacing half of the bromines with iodines in a CsPbBr3 QD extends the charge carrier lifetime by a factor of 5, while complete replacement extends the lifetime by a factor of 8. Doping with iodines decreases the nonadiabatic charge–phonon coupling because iodines are heavier and slower than bromines and because the overlap between the electron and hole wave functions is reduced. In general, the nonradiative electron–hole recombination proceeds slowly, on a nanosecond time scale, due to small sub-1 meV nonadiabatic coupling and short sub-10 fs coherence times. The obtained recombination times and their dependence on the halogen content show excellent agreement with experiments. Our study suggests that the power conversion efficiencies of solar cells can be controlled by changing the halide composition in all-inorganic perovskite QDs.

We investigate superconductor/insulator/ferromagnet/superconductor tunnel Josephson junctions in the dirty limit using the quasiclassical theory. We formulate a quantitative model describing the oscillations of critical current as a function of thickness of the ferromagnetic layer and use this model to fit recent experimental data. We also calculate quantitatively the density of states ͑DOS͒ in this type of junctions and compare DOS oscillations with those of the critical current.

An attractive two-dimensional semiconductor with tunable direct bandgap and high carrier mobility, black phosphorus (BP), is used in batteries, solar cells, photocatalysis, plasmonics, and optoelectronics. BP is sensitive to ambient conditions, with oxygen playing a critical role in structure degradation. Our simulations show that BP oxidation slows down charge recombination. This is unexpected, since typically charges are trapped and lost on defects. First, BP has no ionic character. It interacts with oxygen and water weakly, experiencing little perturbation to electronic structure. Second, phosphorus supports different oxidation states and binds extraneous atoms avoiding deep defect levels. Third, soft BP structure can accommodate foreign species without disrupting periodic geometry. Finally, BP phonon scattering on defects shortens quantum coherence and suppresses recombination. Thus, oxidation can be regarded as production of a self-protective layer that improves BP properties. These BP features should be common to other monoelemental 2D materials, stimulating energy and electronics applications.

Atomistic details govern quantum dynamics of charge carriers in metal halide perovskites, which exhibit properties of solid state and molecular semiconductors, as revealed by time-domain density functional theory and nonadiabatic molecular dynamics.