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

TL;DR

This study uses molecular dynamics simulations to analyze the thermal stability and conductivity of pillared black phosphorene nanostructures, revealing their potential for specific nanoelectronic applications due to low thermal conductance.

Contribution

It provides the first detailed molecular dynamics analysis of the thermal properties of pillared black phosphorene nanostructures, highlighting their unique thermal behavior.

Findings

Thermal conductivity decreases significantly with temperature.

Curvature and atomic vibrations cause structural failure at finite temperatures.

Thermal conductance is lower than that of similar nanostructures, indicating potential for specialized applications.

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.