An experimental and theoretical study of nickel oxide (NiO) using the spraying method (CSP) and DFT calculations

Abstract

A comparison between the experimental investigation and theoretical calculations is the goal of this research. This research is divided into two sections. The first one deals with a structural analysis, using X-rays, of thin layers of nickel oxide obtained through a simple chemical process. Utilizing DFT computations, the second section examines the elastic and structural properties. In the experimental part, we prepared thin layers of nickel oxide using the chemical spray pyrolysis (CSP) method for a solution of nickel chloride dehydrate (NiCl2.6H2O) dissolved in distilled water on glass substrates heated to a temperature of 400C°. The concentration of the solution used is 0.1 mol/L. We changed the deposition time as follows: 5 min, 10 min, 15 min and 20 min. After preparing the nickel oxide layers, we conducted an analytical study of the various crystalline and lattice properties using X-ray diffraction. The analytical study using X-rays confirmed all the films (NiO) were crystallized in the cubic structure; the lattice parameter a is estimated to be 4.17 Å. The film is oriented along the (111) and (200) plane. Theoretical calculations confirmed the crystalline properties of NiO compound. The obtained values ​​of elastic constants proved that the studied material is mechanically stable. The value of the B/G ratio is 3.99, the material studied presents ductile behavior. The value of anisotropy coefficient A obtained at 0 GPa for our material is different to 1, thus indicating that it is elastically anisotropic.