Thermodynamics and dynamical properties of zinc selenide nanostructure through molecular dynamics using temperature as a variable parameter

Recently, nanomaterials have received considerable attention due to their performance in compound semiconductor materials-based optoelectronic devices. Chalcogenide materials such as lead sulphide, cadmium telluride, zinc selenide, etc, offer unique properties when studied at the molecular level through the application of advanced technology. Among the various chalcogenide families, Zinc selenide nanostructures are promising materials due to their direct band gap, good photosensitivity, low toxicity, environmental friendliness. Despite all the good characteristics of nanostructured ZnSe, the thermodynamic and dynamical properties of the materials, such as kinetic energy, potential energy, enthalpy and gyration (root mean squared displacement) as a function of temperature through the applications of Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), A Tool for Manipulating Atomic Data File “ATOMSK and Open Visualization Tool (OVITO), have received very little research attention. In this study, we investigated how zinc selenide nanostructures react at the molecular level; the study reveals the type of structure the materials possess, the significance of thermodynamic parameters on the transition of electrons and holes under the influence of temperature, and predicts the particle sizes at two different time intervals by tuning the temperatures. Over the years, various spectroscopic machines have been employed to probe the structure, motion of electrons and holes, and energy storage strength of ZnSe nanostructures without any theoretical validation. Temperature is one of the primary environmental factors influencing the functionality of nanostructured materials in optoelectronic applications. The study aimed at observing the thermodynamic and dynamical properties of the materials’ particles, including kinetic energy, potential energy, total energy, and enthalpy, under the influence of phonon variability ranging from 280 K to 400 K. The dynamical properties of the particles, such as the mean squared displacement, radius of gyration, and radial distribution function, were also observed at varying temperatures. The expected temperature was directly proportional to all the observed thermodynamic properties, while the dynamical properties of the particles which also give an insight into the structure of the zinc selenide nanostructure reveal that the nanostructure has a cubic crystal structure through all the varying temperatures, with the peak of long-range order of the decreasing, the mean-squared displacement also vindicates the increment in the kinetic energy while the gyration radius is inversely proportional to the temperature. The reduction in particle sizes with an increase in temperature at different time intervals (at 10 seconds, from 12-9.8 Å and at 20 seconds, from 7.8-6 Å ) suggests that molecular dynamics is a good tool for investigating crystallite size, which validates experimental data. The various results obtained have given more insight into the functionality of ZnSe nanostructures in optoelectronic applications. Cubic structure of the Zinc selenide nanostructure/8000 zinc selenide nanostructure particles from the ATOMSK package.