Co-,Fe-,Ni-doped and co-doped rutile GeO_(2):insights from ab-initio calculations

Rutile germanium oxide(rutile GeO_(2)),a semiconductor,can act as a half-metallic compound and is a promising material for spintronic and optoelectronic applications.Calculations were performed using the Korringa–Kohn–Rostoker(KKR)approach and the coherent potential approximation(CPA),which were further combined with two approximations,the local density approximation(LDA)and the self-interaction corrected LDA approximation(LDA-SIC),to study the electronic structure of bulk rutile GeO_(2) doped and co-doped with three transition-metal impurities:Fe,Co,and Ni.The doping value was set to 10%,while the co-doping level was set to 5%for each impurity.The main findings of this work are:(1)a direct ultrawide bandgap of4.80 eV is observed and the rutile GeO_(2) exhibits an N-type semiconducting property.(2)Doped and co-doped GeO_(2) acquire a magnetic behavior and exhibit half-metallicity.(3)The mechanism responsible for these properties is also studied.(4)The critical temperature can reach 334 K when GeO_(2) is doped with Fe,while it rises to 398 K when it is co-doped with Fe and Co.(5)The spin polarization can be improved by co-doping.It can be inferred that rutile GeO_(2) doped or codoped with(Co,Fe)transition metals can be considered to be potential candidates for spintronic and optoelectronic applications.