Thermal Conductivity of Buckled and Puckered Arsenene: An Equilibrium Molecular Dynamics (EMD) Simulation

This study aims to calculate the thermal conductivity of buckled and puckered arsene using Molecular Dynamics simulation through Large-scale Atomic/Molecular Massively Parallel Simulation (LAMMPS). Arsenene is monolayer arsenic, that belongs one its allotropes, gray metallic arsenic. The temperature varied from 100K, 300K, 500K, 700K with a fixed dimension 10nm x 50nm. Also, length material 10nm, 20nm, 30nm. 40nm 50nm at 300 K constant width 10nm. Results show main contributor increase due phonon means free path. As increases, also increases because long mean Moreover, decreasing as in path shrinking, resulting reduction conductivity. At room temperature, arsenene found be 1.8 W/mK 1.3 W/mK, respectively. will provide fresh insight into properties arsenene, which useful for nanoelectronics applications.