Thermal stability and Thermal conductivity of pillared black phosphorene hybrid nanostructures:A molecular dynamics Study

Abstract: In this study, a newly pillared black phosphorene hybrid nanostructures (PBP) is constructed with its thermal stability as well as thermal conductivity are studied by performing equilibrium molecular dynamics simulation (EMD). The results show that the curvature of the nanotube and the intense thermal vibration of the atoms are responsible for the failure of PBP at finite temperature simultaneously. The calculation of normalized HCACF and running thermal conductivities (RTC) as a function of correlation time demonstrate that thermal conductivities decreases with the temperature significantly, which is attributed by phonon coupling and scattering from phonon spectrum analyzing. Our result indicates that the thermal conductance of pillared black phosphorene is comparatively low as to that of pillared graphene, black phosphorous, and black phosphorus nanotubes, which may be promising for applications of some specific low dimensional nanostructure based thermal and nanoelectronic devices.