Atomistic insights into early stage corrosion of bcc Fe surfaces in oxygen dissolved liquid lead-bismuth eutectic(LBE-O)

Classical molecular dynamics simulations with global neural network machine learning potential are used to study early stage oxidation and dissolution behaviors of bcc Fe surfaces contacting with stagnant oxygen dissolved liquid leadbismuth eutectic(LBE-O).Both static and dynamic simulation results indicate that the early stage oxidation and dissolution behaviors of bcc Fe show strong orientation dependence under the liquid LBE environments,which may explain the experimental observations of uneven interface between iron-based materials and liquid LBE.Our investigations show that it is the delicate balance between the oxide growth and metal dissolution that leads to the observed corrosion anisotropy for bcc Fe contacting with liquid LBE-O.

Tuning exciton dynamics by the dielectric confinement effect in quasi-two-dimensional perovskites

The dielectric confinement effect plays an essential role in optoelectronic devices.Existing studies on the relationship between the dielectric confinement and the photoelectric properties are inadequate.Herein,three organic spacers with different dielectric constants are employed to tune the exciton dynamics of quasi-two-dimensional(quasi-2D)Ruddlesden–Popper perovskite films.Femtosecond transient absorption spectroscopy reveals that the small dielectric constant ligand enables a weak dynamic disorder and a large modulation depth of the coherent phonons,resulting in a more complete energy transfer and the inhibition of a trap-mediated nonradiative recombination.Additionally,the increase in the bulk-ligand dielectric constant reduces the corresponding exciton binding energy and then suppresses the Auger recombination,which is beneficial for high-luminance lightemitting diodes.This work emphasizes the importance of dielectric confinement for regulating the exciton dynamics of layered perovskites.

Tuning coherent phonon dynamics in two-dimensional phenylethylammonium lead bromide perovskites

Organic-inorganic layered perovskites are two-dimensional quantum well layers in which the layers of lead halide octahedra are stacked between the organic cation layers.The packing geometry of the soft organic molecules and the stiff ionic crystals induce structural deformation of the inorganic octahedra,generating complex lattice dynamics.Especially,the dielectric confinement and ionic sublattice lead to strong coupling between the photogenerated excitons and the phonons from the polar lattice which intensively affects the properties for device applications.The anharmonicity and dynamic disorder from the organic cations participate in the relaxation dynamics coupled with excitations.However,a detailed understanding of this underlying mechanism remains obscure.This work investigates the electron–optical phonon coupling dynamics by employing ultrafast pump-probe transient absorption spectroscopy.The activated different optical phonon modes are observed via systematic studies of(PEA)_(2)PbBr_(4) perovskite films on the ultrafast lattice vibrational dynamics.The experimental results indicate that solvent engineering has a significant influence on lattice vibrational modes and coherent phonon dynamics.This work provides fresh insights into electron-optical phonon coupling for emergent optoelectronics development based on layered perovskites.

Suppressing trap states and energy loss by optimizing vertical phase distribution through ternary strategy in organic solar cells

Suppressing the trap-state density and the energy loss via ternary strategy was demonstrated.Favorable vertical phase distribution with donors(acceptors)accumulated(depleted)at the interface of active layer and charge extraction layer can be obtained by introducing appropriate amount of polymer acceptor N2200 into the systems of PBDB-T:IT-M and PBDB-TF:Y6.In addition,N2200 is gradiently distributed in the vertical direction in the ternary blend film.Various measurements were carried out to study the effects of N2200 on the binary systems.It was found that the optimized morphology especially in vertical direction can significantly decrease the trap state density of the binary blend films,which is beneficial for the charge transport and collection.All these features enable an obvious decrease in charge recombination in both PBDB-T:IT-M and PBDB-TF:Y6 based organic solar cells(OSCs),and power conversion efficiencies(PCEs)of 12.5%and 16.42%were obtained for the ternary OSCs,respectively.This work indicates that it is an effective method to suppress the trap state density and thus improve the device performance through ternary strategy.