Now showing 1 - 10 of 15
  • 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
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    ;
    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
    Effect of sintering temperature on the preparation and characterization of green glass ceramic from rice husk ash as a matrix
    Powder metallurgy technique were proved successful net-shape technology which suitable for the production of green glass ceramic (GGC) from rice husk ash (RHA) and characterized by good physical and mechanical properties of glass ceramic. In this research, the glass sample was formed by mixing varying percentage of weight of silica, flux and additives. The aim of this work is to study the effect of the sintering temperature to the physical and mechanical properties of GGC. The samples were mixed in different volume fraction of additives which is 5%, 10% and 15% in constant composition of RHA and flux. The mixture was consolidated into rigid die compaction at 300MPa, then sintered at 450, 550 and 750°C. Vickers hardness test were investigated. The glass composite were then characterize by scanning electron microscopy (SEM). The GGC with 10% additives at sintering temperature 550°C shows highest hardness strength which is about 213.0 HV.
  • Publication
    Electronic properties of calcium and zirconium co-doped BaTiO₃
    (Trans Tech Publications Ltd., 2020)
    Akeem Adekunle Adewale
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    ;
    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
    Revisiting the optoelectronic properties of graphene : a DFT approach
    ( 2024-01)
    L.O Agbolade
    ;
    Alaa Kamal Yousif Dafhalla
    ;
    A.Wesam Al-Mufti
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    ; ; ; ; ;
    Understanding the atomic behaviour of pure graphene is crucial in manipulating its properties for achieving optoelectronics with high absorption indexes and efficiencies. However, previous research employing the DFT approach emphasised its zero-band gap nature, not its unique optical properties. Therefore, this study employed ab initio calculations to revisit the electronic, magnetic, and optical properties of pristine graphene using the WIEN2K code. The results reveal that the PBE-GGA valence and conduction bands cross at -0.7 eV. Our calculations demonstrated that the absorption coefficient of graphene has the strongest light penetration in the parallel direction. Furthermore, our results not only present the best possible propagation of light in pure graphene but also reveal that the linear relationship between the formation of the free electron carriers and the energy absorption is responsible for the high optical conductivity observed in pure graphene, as indicated by the peaks. Lastly, the metallic properties of graphene are reflected by the variation in spin up and down that appears, as evidenced by the total and partial densities of states, and the large refractive index attributed to its high electron mobility confirms its metallic nature.
      26  1
  • Publication
    Recent advances in density functional theory approach for optoelectronics properties of graphene
    ( 2023-03-01)
    Olatomiwa A.L.
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    ;
    Edet C.O.
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    Adewale A.A.
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    ;
    Mohammed M.
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    ;
    Graphene has received tremendous attention among diverse 2D materials because of its remarkable properties. Its emergence over the last two decades gave a new and distinct dynamic to the study of materials, with several research projects focusing on exploiting its intrinsic properties for optoelectronic devices. This review provides a comprehensive overview of several published articles based on density functional theory and recently introduced machine learning approaches applied to study the electronic and optical properties of graphene. A comprehensive catalogue of the bond lengths, band gaps, and formation energies of various doped graphene systems that determine thermodynamic stability was reported in the literature. In these studies, the peculiarity of the obtained results reported is consequent on the nature and type of the dopants, the choice of the XC functionals, the basis set, and the wrong input parameters. The different density functional theory models, as well as the strengths and uncertainties of the ML potentials employed in the machine learning approach to enhance the prediction models for graphene, were elucidated. Lastly, the thermal properties, modelling of graphene heterostructures, the superconducting behaviour of graphene, and optimization of the DFT models are grey areas that future studies should explore in enhancing its unique potential. Therefore, the identified future trends and knowledge gaps have a prospect in both academia and industry to design future and reliable optoelectronic devices.
      2
  • Publication
    A Review of Genetic Algorithm: Operations and Applications
    This article presents a review of the Genetic Algorithm (GA), a prominent optimization technique inspired by natural selection and genetics. In the context of rapidly evolving computational methodologies, GA have gained considerable attention for their efficacy in solving complex optimization problems across various domains. The background highlights the growing significance of optimization techniques in addressing real-world challenges. However, the inherent complexity and diversity of problems necessitate versatile approaches like GA. The problem statement underscores the need to explore the underlying operations and applications of GA to provide a nuanced understanding of their capabilities and limitations. The objectives of this review encompass delving into the fundamental genetic operators, such as selection, crossover, and mutation, while examining their role in maintaining diversity and converging toward optimal solutions. Methodology-wise, a systematic analysis of existing literature is undertaken to distil key insights and trends in GA applications. The main findings show the adaptability of GA in tackling problems spanning engineering, economics, bioinformatics, and beyond. By facilitating the discovery of optimal or near-optimal solutions within large solution spaces, GA proves its mettle in scenarios where traditional methods fall short. The conclusion underscores the enduring relevance of GA in the optimization landscape, emphasizing their potential to remain a pivotal tool for addressing intricate real-world challenges, provided their parameters are fine-tuned judiciously to balance exploration and exploitation.
      27  1
  • Publication
    Optoelectronic behavior of ZnS compound and its alloy: A first principle approach
    ( 2021-06-01)
    Akeem Adekunle Adewale
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    ; ;
    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
    A DFT study of the optoelectronic properties of B and Be-doped Graphene
    ( 2024-02-01)
    Agbolade L.O.
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    Dafhalla A.K.Y.
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    Zayan D.M.I.
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    ; ;
    Adewale A.A.
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    ;
    The electronic and optical properties of Boron (B) and Beryllium (Be)-doped graphene were determined using the ab initio approach based on the generalized gradient approximations within the Full potential linearized Augmented Plane wave formalism (FP-LAPW). Our findings demonstrated that doping at the edges of graphene is notably stable. In both systems, Be- doped graphene proves more efficient in manipulating the band gap of graphene. Both B and Be, induce P-type doping in graphene. B-doped graphene exhibits a negligible magnetic moment of 0.000742, suggesting its suitability for catalytic semiconductor devices. Conversely, Be-doped graphene displays a large magnetic moment of 1.045 μB, indicating its potential in spintronics. Additionally, this study elucidates the influence of the dopant atoms on the optical properties of graphene. These findings underscore a stable and controllable method for modelling graphene at its edges with B and Be atoms, opening new avenues in the design of these devices.
      7  21
  • Publication
    Revisiting the Optoelectronic Properties of Graphene: A DFT Approach
    ( 2024-01-01)
    Agbolade L.O.
    ;
    Dafhalla A.K.Y.
    ;
    Al-Mufti A.W.
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    Arsat Z.A.
    ;
    ; ; ; ;
    Afnan Uda M.N.
    ;
    Understanding the atomic behaviour of pure graphene is crucial in manipulating its properties for achieving optoelectronics with high absorption indexes and efficiencies. However, previous research employing the DFT approach emphasised its zero-band gap nature, not its unique optical properties. Therefore, this study employed ab initio calculations to revisit the electronic, magnetic, and optical properties of pristine graphene using the WIEN2K code. The results reveal that the PBE-GGA valence and conduction bands cross at-0.7 eV. Our calculations demonstrated that the absorption coefficient of graphene has the strongest light penetration in the parallel direction. Furthermore, our results not only present the best possible propagation of light in pure graphene but also reveal that the linear relationship between the formation of the free electron carriers and the energy absorption is responsible for the high optical conductivity observed in pure graphene, as indicated by the peaks. Lastly, the metallic properties of graphene are reflected by the variation in spin up and down that appears, as evidenced by the total and partial densities of states, and the large refractive index attributed to its high electron mobility confirms its metallic nature.
      1  25
  • Publication
    First principles calculations of structural, electronic, mechanical and thermoelectric properties of cubic ATiO3 (A= Be, Mg, Ca, Sr and Ba) perovskite oxide
    ( 2021-09-01)
    Adewale A.A.
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    ; ;
    Yusuff O.K.
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    Ayinde S.A.
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    Sanusi Y.K.
    First principle calculation was performed to investigate material properties such as structural, electronic, mechanical and thermoelectric of ATiO3 (Be, Mg, Ca, Sr or Ba) a perovskite based oxide within density functional theory. Calculations were performed using PBEsol exchange correlation functional within generalized gradient approximation (GGA). Structural and electronic properties were elaborated since their effect gives information about the thermoelectric performance. The underestimate of band gap from DFT calculation were corrected by using DFT with Modified Becke and Johnson (mBJ). It was observed that compound with small band gap have higher electrical conductivity and at the same time, high performance of thermoelectric power factors. BeTiO3 was found to possess very low power factor due to its low value of Seebeck coefficient and electrical conductivity. Highest thermoelectric power factor was obtained in BaTiO3 at 1200 K. Elastic constant were used to explain the mechanical properties such as anisotropic, brittle characteristics, stiffness and many others.
      3  21