Influence of Rare-earth metal doping on the electronic and magnetic properties of semiconductor

Abstract

This theoretical study investigates the influence of rare-earth (Gd, Tb, Eu) doping on

the electronic and magnetic properties of zinc oxide (ZnO) using first-principles calcu- lations based on Density Functional Theory (DFT) implemented in the WIEN2k code.

The modified Becke-Johnson (TB-mBJ) potential was employed to accurately predict

electronic properties. Structural optimization revealed dopant-dependent lattice modi- fications, with Tb causing the most significant distortion. Electronic structure analysis

showed band gap variations and Fermi level shifts characteristic of n-type semiconduc- tors. Magnetic properties calculations demonstrated that Gd and Tb doping induces

substantial magnetic moments through their unpaired 4f electrons, with Tb-doped ZnO exhibiting partially half-metallic behavior. These findings provide fundamental insights for designing ZnO-based materials for spintronic and optoelectronic applications.