Atomic insight into the effects of precursor clusters on monolayer WSe.

Two-dimensional (2D) transition metal dichalcogenides (TMDCs) have been attracting much attention due to their rich physical and chemical properties. At the end of the chemical vapor deposition growth of 2D TMDCs, the adsorption of excess precursor clusters onto the sample is unavoidable, which will have significant effects on the properties of TMDCs. This is a concern to the academic community.

Stability and superconductivity of freestanding two-dimensional transition metal boridene: MB.

The small atomic mass of boron indicates strong electron-phonon coupling (EPC), so it may have a brilliant performance in superconductivity. Recently, a new 2D boride sheet with ordered metal vacancies and surface terminals (MoB) was realized in experiments (Zhou2021801). Here, the 2D monolayer freestanding MoBis evidenced to be thermodynamically stable.

Accurate electronic properties and non-linear optical response of two-dimensional MA2Z4.

Two-dimensional MA2Z4 (M = Mo, W, V, Nb, Ta, Ti, Zr, Hf, or Cr; A = Si or Ge; Z = N, P, or As) is a new lead in the 2D family, because it exhibits versatile properties by tuning the components M, A and Z. However, theoretical studies on MA2Z4 are quite limited, and electronic properties are mainly studied by standard DFT levels, which seriously underestimates the band gap. Here, we systematically investigated the electronic properties and nonlinear optical response of MA2Z4 using a hybrid HSE06 functional.