The effects of vacancy and oxidation on black phosphorus nanoresonators

Abstract

Black phosphorene (BP) is not stable at ambient conditions, so atomic defects and oxidation effects are unavoidable in BP samples in the experiment. The effects of these defects on the performance of the BP nanoresonators are still unclear. Here, we perform classical molecular dynamics to investigate the effects of the vacancy and oxidation on single-layer BP nanoresonators at different temperatures. We find that the vacancy causes a strong reduction in the quality factor of the nanoresonators, while the oxidation has a weaker effect on the nanoresonators. More specifically, a 2% concentration of randomly distributed single vacancies is able to reduce the quality factor by about 80% and 40% at 4.2 K and 50 K, respectively. We also find that the quality factor of the nanoresonators is not sensitive to the distribution pattern of the vacancy defects.

Experimental studies on the exfoliation and oxidation behavior of few-layers black phosphorus

“…In the case of THF, the black phosphorus degradation had the same rates as the unprotected samples 31 . of planar, surface and tubular types of oxides, with works pointing to the higher stability of either the planar 34 or the surface oxide 35,115 . Moreover, the formation of P-O disordered 44 forms and other (e.g.…”

“…BP offers several opportunities for applications: water splitting 146 , nanoresonators 35 and gas sensing 147 are just a few examples in literature.…”

“…These results suggest that the surface oxide is the primary outcome of oxidation and they contribute to the literature debate on the stability of the oxidized black phosphorus species in the early stages of oxidation. In the dangling configuration, the oxygen atoms bond to the surface at the zigzag ridge (Figure 23) and the P-O bonds in the dangling position form an angle of 44.5° from the surface 32,35,115 . Herein, the differences in electronegativity between P and O atoms polarize the surface 32 with different implications 146 (i.e.…”

“…The blueshift was almost two times larger for the vibrations in the xy plane (B2g and A 2 g modes) than for the vibration in the stacking direction (A 1 g mode). We attributed these differences to the position of the dangling and bridging oxygen on the few-layers black phosphorus as it has a bonding preference over the zigzag ridge at 44.5° away from the phosphorene surface 32,35 .…”

“…Unfortunately, black phosphorus suffers of prompt oxidation in comparison with other 2D materials and its stabilization remains unsolved 31 . Recently in the literature, several theoretical papers [32][33][34][35] have addressed the oxidation of black phosphorus and the available experimental works encourage bandgap engineering possibilities. Theoretically, black phosphorus passivation is possible with native oxides, but control over the types of oxides Experimental studies on the exfoliation and oxidation behavior of few-layers black phosphorus 4 being formed has not been achieved yet, and a better understanding on the oxidation process is required to overcome the hurdles for future applications.…”