Browsing by Author "Khatun, M.A."

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    Ternary chalcogenides NbIn X2 (X = S, Se): A comprehensive investigation of mechanical, electronic, vibrational, optical and thermophysical properties
    (World Scientific, 2024-12-26) Mia, M.H., ,; Parvin, F.; Islam, A.K.M.A.; Khatun, M.A.
    A comprehensive investigation of the unexplored mechanical, electronic, Mulliken bond population, vibrational, optical and thermophysical properties of the synthesized compounds NbIn X2 (X = S, Se) have been made for the first time using the density functional theory. The chemical, mechanical and dynamical stabilities of the compounds are established in our calculations. Both compounds are soft, machinable and brittle. The anisotropic nature of the studied compounds is shown by 3D representations of elastic moduli. The density of states and electronic band structure demonstrate that the compounds are metallic. Fermi surfaces of both compounds are almost similar and contain both hole- and electron-like topologies. The characteristics of chemical bonding among different atoms of the compounds are studied via a charge density distribution map and bond population analysis. Both the compounds possess optical anisotropy. Reflectivity is high (above 44%) in the IR-visible-UV region indicating that the phases may be effective in reducing solar heat. Minimum thermal conductivity, kmin (used to select appropriate material for thermal barrier coating) and its anisotropy are calculated for the first time. The results show that both compounds have kmin much smaller than the reference value of 1.25 W m-1 K-1
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    Ti2PTe2 chalcogenide: A comprehensive DFT study on physical properties
    (Elsevier B.V., 2024-11-18) Mia, M.H.; Khatun, M.A.; Rahman, M.
    We have investigated the structural, mechanical, lattice dynamics, electronic, optical and thermal properties of Ti2PTe2 chalcogenide using density functional theory for the first time. The optimized unit cell parameters show excellent agreement with experimental values. The stability of Ti2PTe2 is confirmed by thermodynamic, mechanical, and dynamical stability criteria. The material exhibits softness, machinability, and brittleness, making it suitable for applications requiring ease of fabrication and damage tolerance. The compound is elastically and optically anisotropic. Its electronic properties reveal a metallic nature, characterized by a mix of covalent, ionic, and metallic bonding. Its ultra-low thermal conductivity suggests Ti2PTe2 is a promising candidate for thermal barrier coatings (TBCs). Additionally, its strong UV absorption makes it useful for UV detectors, anti-reflective coatings, and protection against photo-disintegration. With a high static refractive index and impressive reflectivity, Ti2PTe2 also holds potential for advanced display technologies and solar heating reduction. We believe this study will inspire further research, expanding the material's application potential beyond traditional boundaries.