First-principles calculations of rare earth (RE=Tm, Yb, Ce) doped ZnO: Structural, optoelectronic, magnetic, and electrical properties. (November 2020)

• Record Type: Journal Article
• Authors: Khuili, M.; Fazouan, N.; El Makarim, H. Abou; Atmani, E.H.; Rai, D.P.; Houmad, M.
• Is Part Of: Vacuum. Volume 181(2020)
• Publication Date: 2020-11
• Subjects: ZnO -- Rare earth elements -- DFT -- Ferromagnetism -- Optoelectronic devices -- Solar cells; Vacuum -- Periodicals; 621.55
• DOI: 10.1016/j.vacuum.2020.109603
• Languages: English
• ISSNs: 0042-207X

Abstract

Abstract: A comparative study of wurtzite ZnO doped by rare earth elements (Tm, Yb, Ce) which have been investigated using density functional theory implemented in Wien2K code. The structural parameters were calculated by PBEsol functional and in good agreement with the experimental data. The electronic and optical properties were determined by TB-mBJ potential. The rare earth elements doped ZnO have a significant impact on the optoelectronic and magnetic properties which mainly arise due to the presence of 4f electrons. The electronic structure shows that the doping of Tm, Yb, Ce on pristine ZnO has increased the band gap, the Fermi level has been shifted to the conduction band, revealing n-type characters. Electrical conductivity has been calculated using BoltzTrap code. It has been observed that the conductivity is improved after doping. Our results provide the basis for future research in (Tm, Yb, Ce) doped ZnO compounds used as integrated optoelectronic devices, solar cells and spintronic applications. Highlights: Rare earth (RE = Tm, Yb, Ce)-doped ZnO were investigated using The DFT calculations. XRD shows that RE doped ZnO at low concentrations keep their hexagonal structures after doping. Absorption spectra of RE doped ZnO exhibited enhanced optical absorption in visible region. Electrical and magnetic properties are improved after doping.