First Principles Research on the Magnetic Properties of Na and Cl doped ZnO

Abstract

ZnO is considered as a wide bandgap material because it has a 3.4 eV direct bandgap. This wide bandgap characteristic causes good transparency, high electron mobility and luminescence at room temperature.The unique and tuneable properties of nanostructured ZnO shows excellent stability in chemically as well as thermally stable n-type semiconducting material with wide applications such as in luminescent material, supercapacitors, battery and solar cells. To be applied to a variety of needs, price control bandgap is needed. Likewise, control over the magnetic nature. Therefore we need a study related to bandgap modification, one of them is by giving impurity atoms. Atom Na and Cl were chosen as representatives of donors and acceptors. Atomistic calculations use the Functional Density Theory method which is implemented in ABINIT software. Relaxation and convergence research results are used to find the most stable energy value of ZnO.. The results showed Magnetic Properties in ZnO doping Na obtained magnetization values of 1.4802greater than pure ZnO that is 0.9394 while ZnO doping Cl obtained magnetization values of 0.8593 smaller than pure ZnO. In conclusion the ZnO doping magnetic properties of Na increase magnetization and Cl doping also change the magnetic properties by decreasing ZnO magnetization.