Now showing 1 - 4 of 4
  • Publication
    Study of thermoelectric properties of Sr₀.₉₂A₀.₀₈TiO₃ (A=Yb / Tm) perovskite oxide using density functional theory method
    (IOP Publishing, 2020)
    Akeem Adekunle Adewale
    ;
    ;
    The first principle methods have been employed to investigate electronic and thermoelectric properties of Sr₀.₉₂Yb₀.₀₈TiO₃ and Sr₀.₉₂Tm₀.₀₈TiO₃ perovskite-oxide based molded samples. Generalized gradient approximation (GGA) with Hubbard U parameter is used by WIEN2k code for the calculations. The straight band line was observed in the band structure of both studied samples. This was generated from 4f-orbitals as shown in partial density of state diagrams. It is also noticed that Yb and Tm doped in SrTiO₃ changed the perovskite-based oxide from a wideband insulator to metallic nature. A thermoelectric power factor of Sr₀.₉₂Tm₀.₀₈TiO₃ sample is higher than that of Sr₀.₉₂Yb₀.₀₈TiO₃, this is as a result of its huge electrical conductivity. The dependent of chemical potential to temperature was revealed in the study where high value of power factor was recorded for high temperature.
  • Publication
    Electronic properties of calcium and zirconium co-doped BaTiO₃
    (Trans Tech Publications Ltd., 2020)
    Akeem Adekunle Adewale
    ;
    ;
    Barium titanate (BaTiO₃) is a perovskite based oxides with many potential application in electronic devices. From experimental report BaTiO₃ has wide energy band gap of about 3.4 eV which by doped with Ca and Zr at A-and B-sites respectively can enhance their piezoelectric properties. Using first principles method within the density functional theory (DFT) as implement in Quantum Espresso (QE) with the plane wave pseudo potential function, the influence of the Ca and Zr doping in BaTiO₃ are studied via electronic properties: band structure, total density of states (TDOS) and partial density of states (PDOS). The energy band gap calculated was underestimation which is similar to other DFT work. Two direct band gap where observed in Ba₀.₈₇₅Ca₀.₁₂₅Ti₀.₈₇₅Zr₀.₁₂₅O₃ sample at Γ-Γ (2.31 eV) and X-X (2.35 eV) symmetry point.
  • Publication
    Optoelectronic behavior of ZnS compound and its alloy: A first principle approach
    ( 2021-06-01)
    Akeem Adekunle Adewale
    ;
    ; ;
    Joshua Tolulope Majekodunmi
    ;
    Durowoju M.O.
    First principles calculations were employed to study the structural, electronic and optical properties of pristine ZnS and its alloy compounds; Zn0.75Cr0.25S, Zn0.75Ti0.25S & Zn0.50Cr0.25Ti0.25S. To investigate these, full potential linear augmented plane wave (FPLAPW) based on density functional theory (DFT) was adopted as implement in WIEN2K code by employing generalized gradient approximation (GGA) of the revised Perdew-Burke Erzenhoff (PBE) as exchange correlation function. Lattice constant, volume, bulk modulus and other physical parameters were calculated for structural properties. Variation in these parameters in crystal structure is related to difference in ionic radius of host and replaced atom. The results of band structure and density of states were determined for electronic properties. The pristine ZnS and Zn0.75Ti0.25S compounds are semiconductor in nature while Zn0.75Cr0.25S and Zn0.50Cr0.25Ti0.25S displayed metallic character. Optical parameters including absorption coefficient, energy loss function, complex refractive index; refractive index and extinction coefficient, and optical conductivity have been computed from the dielectric function at energy range of 0–25 eV. Static dielectric constant for ε1(ω) are found to be 6.61, 1811.89, 155.46 and 1446.14 in ZnS, Zn0.75Cr0.25S, Zn0.75Ti0.25S and Zn0.50Cr0.25Ti0.25S respectively. The mean peaks of absorption are found at energy range of ∼5–10.5 eV for all studied compounds. We obtained noble performance of optical conductivity of doped at 0–7 eV which is due to presence of 3d – orbitals in the doped compounds. Our results are compared with available theoretical calculations and the experimental data.
      4  1
  • Publication
    Structural, electronic and thermoelectric properties of SrTiO₃ ceramic doped by lanthanum using first principles
    (IOP Publishing Ltd., 2020)
    Akeem Adekunle Adewale
    ;
    ;
    The Sr₀.9₂La₀.₀₈TiO₃ model compound was studied by means of the first-principles method grounded on the full-potential linearized augmented plane wave with the local orbital method as implement in WIEN2k. The structures, electronic and thermoelectric properties of the model compound are examined. Geometry optimization of Sr₀.9₂La₀.₀₈TiO₃ compound structure reveals the lattice constant of 3.9451 Å, which is the same as un-doped SrTiO₃. The direct bandgap of 2.48 eV (Γ-Γ) was measured from computed electronic band structure and its displayed density of states for Sr₀.9₂La₀.₀₈TiO₃ sample. Transport properties were calculated using BoltzTraP code as implemented in the WIEN2k code. The results were analyzed as a function of the variable temperatures, the density of state and chemical potential. Temperature and density of state variation with transport properties are in the same trend. Chemical potential proves material as n-type via Seebeck coefficient. The thermoelectric performance ZT of 0.05 was obtained at room temperature, while maximum value of 3.79 was recorded at 1200 K.
      21  1