Structural and thermal properties of Cd-Zn-Te ternary nanoparticles: Molecular-dynamics simulations

•Heat capacity values show size and composition dependence in CdZnTe ternary nanoparticles.•The order parameter of Cd0.75Zn0.25Te is largest with respect to that of Cd0.25Zn0.75Te and Cd0.50Zn0.50Te.•The RDF shows a temperature dependence; peaks are sharper and higher at 100 K with respect to that of at 600 K.

A molecular dynamics simulations using a recently developed CdZnTe bond order potential is carried out to study structural and thermodynamical properties of the CdZnTe spherical-like ternary nanoparticles with 167-357 atoms in the temperature range 100 K-600 K. The heat capacity calculation is performed as depending the size and the stoichiometry at various temperatures using a non-equilibrated molecular dynamics simulation strategy. Furthermore, the segregation phenomena of Cd, Zn, and Te atoms in the Cd-Zn-Te nanoparticles are investigated by calculating the order parameter R depending on nanoparticle size and temperature. The radial distribution function has also been calculated for the Cd0.50Zn0.50Te nanoparticle with 357 atoms at 100 K and 600 K.

Graphical abstractDownload high-res image (108KB)Download full-size image