Sulfur‐Doped Phosphorene as a Promising Anode for Na and K‐Ion Batteries

Abstract

The cover image shows the substitution of P atom by S atom in a unit cell of monolayer black phosphorous (BP). Hao et al. (article no. 1800418) have systematically studied the potential application of S-doped BP in the anode material of Na- and K-ion batteries by using density functional theory calculation. Due to the structural anisotropy, two representative diffusion paths have been selected - the zigzag and armchair directions. Through analysis of the corresponding energy profiles, it is concluded that zigzag direction is the faster diffusion pathway on the S-doped BP for Na/K. This remarkable quasione-dimensional diffusion observed in S-doped BP is clearly absent in other 2D materials (including pure BP).