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.
