Nurhafiza Azizan
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Nurhafiza Azizan
Official Name
Nurhafiza, Azizan
Alternative Name
Azizan, N.
Azizan, Nurhafiza
Azizan, N. S.
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Scopus Author ID
57189593226
Researcher ID
GQR-9188-2022

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  • Publication
    First Principles Enhanced Electronic Band Structure of Back Contact in CdTe Solar Cells using DFT+U Method
    ( 2023-01-01)
    Ahmad N.I.
    ;
    Nurhafiza Azizan
    ;
    Kar Y.B.
    ;
    Doroody C.
    ;
    Syahrun Nizam Md Arshad @ Hashim
    ;
    Ahmad Zaidi Abdullah
    ;
    Jamal A.
    Cadmium telluride (CdTe) superstrate solar cells have captivated the industry with their remarkable cost-effectiveness. However, optimizing the composition and optoelectrical properties of optimal back surface field (BSF) which can act as a lattice matching interface between the back contact and absorber layer remains a key challenge due to the work function disparity of p-CdTe with metal contacts. In this study, the influence of the Hubbard U parameter on the calculated electronic properties of ZnTe as an optimal BSF compound is presented using the density functional theory (DFT) technique. The Hubbard U value progressively increased from 1 to 4.2 to analyze its influence on the band diagram and Total Density of States (TDOS) in a full comparison of DFT and DFT+U approaches. As the value of Hubbard U increased, the band gap energy exhibited a corresponding increase from 1.20 eV to 2.24 eV, respectively. In comparison, the DFT+U approach with a value of 4.2 exhibited superior accuracy in predicting the band gap of ZnTe, yielding a value of 2.24 eV that closely approximated experimental measurements. This finding reinforces the relevance of employing Hubbard U to achieve more accurate and reliable band gap values for any material doping.
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