Co-, Fe-, Ni-doped and co-doped rutile GeO2: insights from ab-initio calculations

Abstract

Abstract Rutile germanium oxide (rutile GeO2), 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 GeO2 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 of 4.80 eV is observed and the rutile GeO2 exhibits an N-type semiconducting property. (2) Doped and co-doped GeO2 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 GeO2 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 GeO2 doped or co-doped with (Co, Fe) transition metals can be considered to be potential candidates for spintronic and optoelectronic applications.