Study on thermal stability of black phosphorene nanotubes

Abstract

In this paper, the thermal stability of black phosphorene nanotubes (BPNTs) was investigated by using the molecular dynamics method. The factors affecting the thermal stability of BPNTs were analyzed through the celebrated molecular average potential energy-temperature curve (AVE-T) and the Lindemann index-temperature curve (δ-T). The thermal stability of BPNTs is mainly affected by the curling stress of the nanotubes and the thermal vibration of the atoms of the nanotubes. As the radius of the nanotubes increases, the thermal stability of BPNTs demonstrates a non-monotonic trend, despite an overall improvement. Upon reaching a certain threshold, the thermal stability exhibits fluctuations with further increases in radius. The thermal stability of armchair black phosphorene nanotubes (ABPNTs) can be comparable to that of black phosphorene (BP) and the maximum temperature of its pyrolysis can reach about 755K. The zigzag black phosphorene (ZBPNTs), also exhibit excellent thermal stability, with the maximum pyrolysis temperature reaching as high as 705 K. This study also provides an analysis method for reference for the thermal stability study of similar nanotube materials.