Thermal stability of a free nanotube from single-layer black phosphorus

Abstract

Similar to a carbon nanotube fabricated from a graphene sheet, a black phosphorus nanotube (BPNT) can also be theoretically produced by curling rectangular single-layer black phosphorus (SLBP). In the present study, the effect of the thermal vibration of atoms on the failure of a BPNT is investigated using molecular dynamics simulations. Two types of double-shell BPNTs obtained by curling the SLBP along its armchair/pucker and zigzag directions respectively are involved in simulation. At finite temperature, a bond on the outer shell of the tube is under tension due to both the curvature of the tube and the serious thermal vibration of the atoms. As the length of a bond with such elongation approaches its critical value, i.e. 0.279 nm, or the smallest distance between two nonbonding phosphorus atoms is over 0.389 nm caused by a great variation of the bond angle, the tube fails quickly. The critical stable states of either an armchair or a zigzag BPNT at finite temperature are calculated and compared. To achieve a stable BPNT with high robustness, the tube should have a higher radius or should work at a lower temperature. Only when the BPNT has structural stability does it have the potential application as a nanowire in a future nano electro-mechanical system.