Nurhakimah Mohd Mukhtar
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Preferred name
Nurhakimah Mohd Mukhtar
Official Name
Nurhakimah, Mohd Mukhtar
Alternative Name
Mukhtar, Nurhakimah Mohd
Mokhtar, Nurhakimah Mohd
Mokhtar, N. M.
Mukhtar, Nurhakimah M.
Mukhtar, N. M.
Mohd Mukhtar, Nurhakimah
Mohd Mukhtar, N.
Main Affiliation
Scopus Author ID
55561855200

Research Output
Now showing 1 - 1 of 1
  • Publication
    Computational study of the structural, mechanical, electronic, optical and thermal properties of BaLiX (X =P, As, Sb) perovskites
    (Elsevier, 2024-11)
    Md Zillur Rahman
    ;
    Sayed Sahriar Hasan
    ;
    Mist Shamima Akter
    ;
    Nurhakimah Mohd Mukhtar
    ;
    Nazifa Absar
    ;
    Md Akib Hasan
    ;
    Tom Ichibha
    ;
    Ryo Maezono
    ;
    Kenta Hongo
    ;
    Md Ariful Islam
    This study explores the structural, optical, mechanical, electronic, and thermal characteristics of ionic semiconductor compounds BaLiX (X = P, As, Sb) using Density Functional Theory (DFT). A comprehensive analysis of BaLiX (X = P, As, Sb) is conducted, proving that the estimated and observed lattice parameters coincide well and confirming mechanical stability through elastic stiffness constants. Electronic band structures reveal direct bandgap semiconductor properties with values of 0.70 eV, 0.30 eV, and 0.95 eV for BaLiP, BaLiAs, and BaLiSb, respectively, suggesting specific applications such as mid-infrared photodetectors, terahertz devices, and near-infrared sensors. Optical property analyses, including energy loss function, reflectivity, refractive index, and absorption coefficient, highlight the potential of these materials for optoelectronic and photovoltaic applications. Despite elastic anisotropy, optical anisotropy remains minimal. The materials exhibit potential for use as thermal barrier coatings (TBC) due to their comparatively lower Debye temperature (D), minimum thermal conductivity (Kmin) and lattice thermal conductivity (kph). Moreover, heat capacity calculations and thermal coefficient of expansion are also calculated.