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    An ab initio GGA+U Study of the Wurtzite Structure of ZnO for Dye-Sensitized Solar Cells Application

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    An ab initio GGA+U Study of the Wurtzite Structure of ZnO for Dye-Sensitized Solar Cells Application.pdf (953.4Kb)
    Date
    2024-11
    Author
    Kahura, Irungu M
    Kiprotich, Sharon
    Mulwa, Winfred M
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    Abstract
    Due to its wide band gap and high electron mobility, ZnO is a promising semiconductor material for dye-sensitized solar cells (DSSCs). This research utilizes ab initio density functional theory (DFT) as implemented in the Quantum ESPRESSO software. Both standard DFT and DFT+U formalism were employed to explore the structural, elastic, electronic and optical characteristics of wurtzite ZnO (W-ZnO). The optimal lattice constants a = b =3.289 Å and c = 5.29032 Å were obtained in DFT calculations while in the DFT+U techniques, a=b=3.269 Å and 5.211 Å were achieved. This was found to align with prior findings in the literature but exhibiting a minor reduction during the DFT+U calculations. It was noted that W-ZnO exhibits a direct band gap at the gamma point. The calculated band gaps were determined to be 0.79 eV, 1.45 eV, and 3.19 eV for the standard DFT, DFT + Ud, and DFT + Ud + Up calculations, respectively. From the density of state (DOS) analysis, the valence band was noted to be predominantly influenced by the O-2s, Zn-3d, and O-2p orbitals, while the conduction band was primarily governed by the O-2p and Zn-4s orbitals. The computed elastic constants, along with the bulk and shear moduli of W-ZnO conformed with stability criterion of hexagonal structures indicating that W-ZnO is mechanically stable in its ground state. Overall, W-ZnO demonstrated low absorption capacity and high transmittance within the visible spectrum, rendering it a promising candidate for applications in dye-sensitized solar cells (DSSCs).
    URI
    10.5923/j.ijtmp.20241404.01
    http://repository.mut.ac.ke:8080/xmlui/handle/123456789/6898
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    • Journal Articles (PAS) [303]

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