Density functional theory study of Zn(1−x)FexSe: Electronic structure, phonon, and magnetic properties

Abstract

In this article, density functional theory is used to explore the electronic structure, phonon, and magnetic properties of Zn(1− x)Fe xSe (for x = 0%, 6.25%, 12.5%, 25%, and 50%). The electronic structure, phonon properties, and magnetic properties of the systems were examined using the generalized gradient approximation (GGA) and with Hubbard correction (GGA + U), where U is a Hubbard parameter. The calculated lattice parameter is 5.65 Å, which is quite close to the experimental lattice parameter of ZnSe, 5.66 Å. In this study, the GGA+U provides a better bandgap approximation ( E g = 1.3708 eV) than the GGA ( E g = 1.229 eV), which is consistent with experimental results and values previously reported. According to our results, the iron-doped zinc selenide exhibits antiferromagnetic coupling for a percentage of substitution greater than 12.5%. In addition, for an iron substitution of 12.5% with the distance between dopant atoms exceeding 5.6364 Å, it tends to exhibit ferromagnetic properties. Therefore, the iron-doped zinc selenide manifests the dilute magnetic semiconductor and can be considered to enhance its applications in the field of spintronics and magneto-optical devices based on further experimental results.