The Effects of Vacancy and Oxidation on Black Phosphorus Nanoresonators

TL;DR

This study uses molecular dynamics simulations to examine how vacancy defects and oxidation influence the performance of black phosphorus nanoresonators, revealing that vacancies significantly reduce quality factors.

Contribution

It provides the first detailed analysis of vacancy and oxidation effects on black phosphorus nanoresonators at different temperatures.

Findings

Vacancies cause a substantial decrease in quality factor.

Oxidation has a weaker impact on nanoresonator performance.

Vacancy distribution pattern does not significantly affect results.

Abstract

Black phosphorene is not stable at ambient conditions, so atomic defects and oxidation effects are unavoidable in black phosphorus samples in the experiment. The effects of these defects on the performance of the black phosphorus nanoresonators are still unclear. Here, we perform classical molecular dynamics to investigate the effects of the vacancy and oxidation on single-layer black phosphorus nanoresonators at different temperatures. We find that the vacancy causes strong reduction in the quality factor of the nanoresonators, while the oxidation has 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 4.2K and 50K, respectively. We also find that the quality factor of the nanoresonator is not sensitive to the distribution pattern of the vacancy defects.