Impact of alkaline earth metal doping on the structural, electronic, and optical properties of all inorganic lead-free CsSnX(X = I, Br) perovskites: a first-principles study.

Recently, researchers have focused on developing more stable, Pb-free perovskites with improved processing efficiency and notable light harvesting ability. In this regard, Sn-based (Sn-b) perovskites have gained considerable interest in developing eco-friendly perovskite solar cells (PSCs). However, the oxidation of Snto Sndeteriorates the performance of Sn-b PSCs.

AgZn Protective Coatings with Selective Zn/H Binding Enable Reversible Zn Anodes.

Zinc (Zn) metal anodes suffer from the dendrite growth and hydrogen evolution reaction (HER) in classical aqueous electrolytes, which severely limit their lifespan. We propose a rational design of AgZn protective coatings with selective binding to Zn against H to simultaneously regulate the Zn growth pattern and the HER kinetics. We further demonstrate that by tuning the composition of the AgZn coating the Zn deposition behavior can be readily tuned from the conventional plating/stripping (on Zn-AgZn coating) to alloying/dealloying (on Ag-AgZn coating), resulting in precise control of the Zn growth pattern.

Alloying Sites Anchored on an Amorphous Aluminum Nitride Matrix for Crystallographic Reorientation of Zinc Deposits.

Secondary aqueous zinc-ion batteries (ZIBs) are considered as one of the promising energy storage devices, but their widespread application is limited by the Zn dendrite issues. In this work, we propose a rational design of surface protective coatings to solve this problem. Specifically, a silver (Ag) nanoparticle embedded amorphous AlN matrix (AlN/Ag) protective layer is developed.

3D continuum phonon model for group-IV 2D materials.

A general three-dimensional continuum model of phonons in two-dimensional materials is developed. Our first-principles derivation includes full consideration of the lattice anisotropy and flexural modes perpendicular to the layers and can thus be applied to any two-dimensional material. In this paper, we use the model to not only compare the phonon spectra among the group-IV materials but also to study whether these phonons differ from those of a compound material such as molybdenum disulfide.

Thermal response in van der Waals heterostructures.

We solve numerically the Boltzmann transport equations of the phonons and electrons to understand the thermoelectric response in heterostructures of MCO (M: Ti, Zr, Hf) MXenes with transition metal dichalcogenide monolayers. Low frequency optical phonons are found to occur as a consequence of the van der Waals bonding, contribute significantly to the thermal transport, and compensate for the reduced contributions of the acoustic phonons (increased scattering cross-sections in heterostructures), such that the thermal conductivities turn out to be similar to those of the bare MXenes. Our results indicate that the important superlattice design approach of thermoelectrics (to reduce the thermal conductivity) may be effective for two-dimensional van der Waals materials when used in conjunction with intercalation.

Electron dominated thermoelectric response in MNiSn (M: Ti, Zr, Hf) half-Heusler alloys.

We solve the transport equations of the electrons and phonons to understand the thermoelectric behaviour of the technologically important half-Heusler alloys MNiSn (M: Ti, Zr, Hf). Doping is simulated within the rigid band approximation. We clarify the origin of the electron dominated thermoelectric response and determine the carrier concentrations with maximal figures of merit.

Universal binding energy relation for cleaved and structurally relaxed surfaces.

The universal binding energy relation (UBER), derived earlier to describe the cohesion between two rigid atomic planes, does not accurately capture the cohesive properties when the cleaved surfaces are allowed to relax. We suggest a modified functional form of UBER that is analytical and at the same time accurately models the properties of surfaces relaxed during cleavage. We demonstrate the generality as well as the validity of this modified UBER through first-principles density functional theory calculations of cleavage in a number of crystal systems.