Tunable spectroscopic, electronic and thermal characteristics of PS/Nb5Si3/ZnS nanostructures for optics and potential nanodevices

The present work aims to design of polystyrene (PS)/niobium silicide (Nb5Si3)/zinc sulfide (ZnS) new nanostructuresas promising materials for various optical and nanoelectronics fields. The PS/Nb5Si3/ZnS nanostructures were distinguished by unique characteristics like excellent spectroscopic and electronic properties, low cost and lightweight compared of other designed structures. The structure, electronic, spectroscopic and thermal properties of PS/Nb5Si3/ZnS nanostructures were investigated. The optical and electronic characteristics included the total energy, ionization potential, HOMO/LUMO energies, electron affinity, chemical hardness, electronegativity, chemical softness, electrophilicity, dipole moment, electrostatic surfaces potential, Raman and IR-Spectrums, and density of states. The thermal properties of PS/Nb5Si3/ZnS nanostructures comprised the zero point energy, energy, enthalpy and Gibbs free energy. The results showed the PS/Nb5Si3/ZnS nanostructures have excellent spectroscopic properties and energy gap (1.306 eV) which makes the PS/Nb5Si3/ZnS nanostructures potentially useful for various nanophotonics, nanosemiconductors and optics nanodevices.