The Study Of Structural,Electronic, Optical And Thermal Properties Of Nickel Doped Zinc Selenide:A Density Functional Theory Study

Abstract

This study investigates the structural,electronic,optical and thermal properties of Nickel doped Zinc Selenide using Frist Principles computitonal Methods.The incorporation of Nickel in to the ZnSe lattice is analyzed to understand its effects on the material’s properties,Which are crucial for applications in optoelectronic devices.The results indicate that nickel doping modifies the electronic band structure,enhances thermal stability,and alters the optical absorption characteristics of ZnSe. Nickel Doped Zinc Selenide(ZnSe), an outstanding member of the II-VI semiconductor family with larger and direct band gap enable transistors made of Nickel Doped ZnSe preferred compared to silicon. The problem of computationally understanding properties of such materials goes down to solving Schrödinger equation of a collection of mobile nuclei and electrons. Thus, DFT the most successful method that forms the basis for advanced ab initio calculations was employed. Being motivated by the promising role of Nickel Doped ZnSe in future technology and the DFT contribution in computational material science, the researcher was determined to study the structural, electronic, optical, mechanical and thermal properties of Nickel Doped ZnSe using DFT. In selecting suitable DFT software, the researcher opted for open-source plane-wave DFT code – Quantum ESPRESSO. The optical properties of Nickel Doped ZnSe have been investigated in the photon energy range 0 to 25eV. Maximum values of real and imaginary part dielectric constant, refractive index, extinction coefficient, absorption coefficient have been observed; and are all in good agreement with theoretical values. The maximum numbers of branches is six and are displayed at K point. The temperature dependencies of vibrational energy, free energy, entropy and heat capacity of Nickel Doped ZnSe were calculated within room temperature and all are fairly in good agreement with experimental values. These findings provide insights in to the potential of Nickel doped ZnSe as a promising material for future technological applications.