DFT study of rare earth (Tm, Yb, Ce) doped ZnO: structural, optoelectronic and electrical properties

Abstract: A comparative study of wurtzite ZnO doped by rare earth elements (Tm, Yb, Ce) have been investigated using density functional theory (DFT) based on the full-potential linearized augmented plane wave orbital (FP-LAPW) method, as implemented in Wien2K code. The structural parameters were calculated by PBEsol functional and in good agreement with the experimental data. The electronic (density of states, band structure) and optical (absorption coefficient, reflectivity, refraction index) properties were determined by TB-mBJ potential. The rare earth element doped ZnO have a significant impact on the optoelectronic properties which are mainly arise due to the presence of 4f electrons. The results of electronic structure shows that the doping of Tm, Yb, Ce on pristine ZnO has increases the band gap and in qualitative agreement with the experimental results. In many cases the Fermi level has been shifted to the conduction band, revealing n-type characters. Electrical conductivity has been calculated using BoltzTrap code based on the semiclassical equation of Boltzmann. It has been observed that the conductivity has a direct relation with the temperature and carriers concentration. Our results provide the basis for future research in Tm, Yb, Ce doped ZnO compounds used as integrated optoelectronic devices and solar cells.