Tantalum disulfide (TaS2), an emerging group VB transition metal dichalcogenide, is emerging as a prototype for revealing basic physical phenomena and developing practical applications.

In this study, we design seven stable phases of As0.25P0.75 and As0.75P0.25, focusing on their electrical and thermal properties through first-principles calculations.

The lithium‐metal anode is a promising candidate for realizing high‐energy‐density batteries owing to its high capacity and low potential. However, several rate‐limiting kinetic obstacles, such as the desolvation of Li+ solvation structure to liberate Li+, Li0 nucleation, and atom diffusion, cause heterogeneous spatial Li‐ion distribution and fractal plating morphology with dendrite formation, leading to low Coulombic efficiency and depressive electrochemical stability. Herein, differing from pore sieving effect or electrolyte engineering, atomic iron anchors to cation vacancy‐rich Co1−xS embedded in 3D porous carbon (SAFe/CVRCS@3DPC) is proposed and demonstrated as catalytic kinetic promoters. Numerous free Li ions are electrocatalytically dissociated from the Li+ solvation complex structure for uniform lateral diffusion by reducing desolvation and diffusion barriers via SAFe/CVRCS@3DPC, realizing smooth dendrite‐free Li morphologies, as comprehensively understood by combined in situ/ex situ characterizations. Encouraged by SAFe/CVRCS@3DPC catalytic promotor, the modified Li‐metal anodes achieve smooth plating with a long lifespan (1600 h) and high Coulombic efficiency without any dendrite formation. Paired with the LiFePO4 cathode, the full cell (10.7 mg cm−2) stabilizes a capacity retention of 90.3% after 300 cycles at 0.5 C, signifying the feasibility of using interfacial catalysts for modulating Li behaviors toward practical applications.

Recently, black arsenic phosphorus (b-AsP) have become a hot topic of two-dimensional materials research due to their high carrier mobility, tunability of band gap in a wide range and excellent in-plane anisotropy. In this work, we use first-principle calculations to study structural and electromagnetic properties of b-AsP with adsorbed nonmetal atoms such as B, C, N, O and F. Taking into account a great difference in the electromagnetic properties induced by adsorption of different kinds of nonmetal atoms on b-AsP, several rectifying device models are formulated. Analysis and calculations have demonstrated that the device consisting of an N atom adsorbed on b-AsP has a rectification ratio (RR) of 105 and a negative differential resistance (NDR). According to our results, N-doped b-AsP can be used as a two-dimensional molecular rectifier and spin filter.

No abstract