Unraveling energetics and states of adsorbing oxygen species with MoS for modulated work function.

MoS and related transition metal dichalcogenides (TMDs) have recently been reported as having extensive applications in nanoelectronics and catalysis because of their unique physical and chemical properties. However, one practical challenge for MoS-based applications arises from the easiness of oxygen contamination, which is likely to degrade performance. To this end, understanding the states and related energetics of adsorbed oxygen is critical.

Ferroelasticity in Two-Dimensional Hybrid Ruddlesden-Popper Perovskites Mediated by Cross-Plane Intermolecular Coupling and Metastable Funnel-like Phases.

Ferroelasticity is a phenomenon in which a material exhibits two or more equally stable orientation variants and can be switched from one form to another under an applied stress. Recent works have demonstrated that two-dimensional layered organic-inorganic hybrid Ruddlesden-Popper perovskites can serve as ideal platforms for realizing ferroelasticity, however, the ferroelastic (FE) behavior of structures with a single octahedra layer such as (BA)PbI [BA = CH(CH)NH] has remained elusive. Herein, by using a combined first-principles and metadynamics approach, the FE behavior of (BA)PbI under mechanical and thermal stresses is uncovered.

Additive Molecules Adsorbed on Monolayer PbI: Atomic Mechanism of Solvent Engineering for Perovskite Solar Cells.

Solvent engineering is highly essential for the upscaling synthesis of high-quality metal halide perovskite materials for solar cells. The complexity in the colloidal containing various residual species poses great difficulty in the design of the formula of the solvent. Knowledge of the energetics of the solvent-lead iodide (PbI) adduct allows a quantitative evaluation of the coordination ability of the solvent.