Tunable mechanical and thermal properties of ZnS/CdS core/shell nanowires

TL;DR

This study uses molecular dynamics simulations to explore how coating ZnS nanowires with a CdS shell alters their mechanical stiffness, thermal conductivity, and melting behavior, revealing the impact of core-shell interactions.

Contribution

It provides new insights into how atomic-scale coating influences the mechanical and thermal properties of nanowires, highlighting the role of lattice mismatch and interface binding energy.

Findings

CdS shell increases nanowire stiffness

Lattice mismatch reduces core-shell binding energy

Shell affects thermal conductivity and melting behavior

Abstract

Using all atom molecular dynamics (MD) simulations, we have studied the mechanical properties of ZnS/CdS core/shell nanowires. Our results show that the coating of a few atomic layer CdS shell on the ZnS nanowire leads to a significant change in the stiffness of the core/shell nanowires compared to the stiffness of pure ZnS nanowires. The binding energy between the core and shell region decreases due to the lattice mismatch at the core-shell interface. This reduction in binding energy plays an important role in determining the stiffness of a core/shell nanowire. We have also investigated the effects of the shell on the thermal conductivity and melting behavior of the nanowires.