Enhancing the ambient stability of few-layer black phosphorus by surface modification

Based on high-throughput density functional theory calculations, we investigated the adsorption characteristics of various elements across the Periodic Table on few-layer black phosphorus (BP). Using the criterion that the ratio of adsorption energy (E(ads)) to bulk cohesive energy (E(coh)) is greater than one (E(ads)/E(coh) > 1), we selected fifteen elements. The adsorption of these elements on few-layer BPs could significantly shift their conduction-band minimum (CBM) downward, suggesting the possibility of preventing the few-layer BPs from oxidation if the CBM can be shifted below the O(2)/O(2)(−) redox potential. Our study offers an efficient approach to overcoming the technical barrier in the practical application of few-layer BPs by enhancing its ambient stability via surface modification.