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

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. (C) 2015 Elsevier B.V. All rights reserved.