Metallic boro-carbides of A<sub>2</sub>BC (A = Ti, Zr, Hf and W): a comprehensive theoretical study for thermo-mechanical and optoelectronic applications

Islam, R. S.; Hossain, M. M.; Ali, M. A.; Uddin, M. M.; Naqib, S. H.

doi:10.1039/d2ra05448e

Cited by 8 publications

(2 citation statements)

References 66 publications

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“…Our calculations indicate that the compounds we analyzed, especially RbTaO 3 , exhibit high values of lattice thermal conductivity, suggesting their potential applications as heat sink materials. This is similar to another material, Ti 2 BC [91], which have been predicted to have heat sink properties.…”

Section: Thermal Propertiessupporting

confidence: 78%

Oxysulfide perovskites: reduction of the electronic band gap of RbTaO₃ by sulfur substitution

Akter,

Ali,

Hossain

et al. 2024

Phys. Scr.

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In this study, the effects of sulfur substitution on the structural, mechanical, electronic, optical, and thermodynamic properties of RbTaO3-xSx have been investigated using the WIEN2k code in the framework of density functional theory (DFT). The cubic phase of RbTaO3 transforms to tetragonal for RbTaO2S and RbTaOS2; the latter transforms again to a cubic phase with added sulfur for RbTaS3. The results show that substituting S for O anions in RbTaO3 effectively decreased the band gap [calculated using TB-mBJ functional] from 2.717 eV to 1.438 eV, 0.286 eV, and 0.103 eV for the RbTaO3, RbTaO2S, RbTaOS2, and RbTaS3 compounds, respectively. The optical constants such as dielectric constant, refractive index, absorption coefficient, photoconductivity, reflectivity, and loss function have been calculated and analyzed. The elastic constants and moduli and their anisotropic nature were also investigated. Finally, the Debye temperature, thermal conductivity, melting temperature, specific capacities, and thermal expansion coefficients were computed and analyzed using established formalisms. The reduced band gap (1.438 eV) and high absorption coefficient (~106 cm-1) of RbTaO2S, make it suitable for solar cell applications and for other visible light devices. Both ordered structure and super-cell have been used to cross-check results for RbTaO2S and RbTaOS2 compositions.

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Section: Thermal Propertiessupporting

confidence: 78%

Oxysulfide perovskites: reduction of the electronic band gap of RbTaO₃ by sulfur substitution

Akter,

Ali,

Hossain

et al. 2024

Phys. Scr.

Self Cite

View full text Add to dashboard Cite

show abstract

“…The first-principles calculations based on density functional theory (DFT) are performed using the CAmbridge Serial Total Energy Package (CASTEP) code [ 143 ]. The generalized gradient approximation (GGA) with the Perdew-Burke-Ernzerhof (PBE) functional [ 144 ] is used to predict the exchange-correlation energy, which depends on both the electron density and its gradient at any point within the crystal.…”

Section: Resultsmentioning

confidence: 99%

Prediction of phase composition and mechanical properties Fe–Cr–C–B–Ti–Cu hardfacing alloys: Modeling and experimental Validations

Lozynskyi,

Trembach,

Hossain

et al. 2024

Heliyon

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Comparative investigations of electronic, mechanical and optical responses of Ra-doping in Barium Titanate for optoelectronic applications: A computational insight

Moin,

Waheed Anwar,

Babar

et al. 2024

Heliyon

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Metallic boro-carbides of A₂BC (A = Ti, Zr, Hf and W): a comprehensive theoretical study for thermo-mechanical and optoelectronic applications

Abstract: The Ti2BC reflectivity spectra never fall below 53% in the 0 to 10.3 eV photon range, showing as a coating material to reduce solar heating. The W2BC has a Vickers hardness of ∼36 GPa with ductility, showing potential for hard coating application.

Cited by 8 publications

References 66 publications

Oxysulfide perovskites: reduction of the electronic band gap of RbTaO₃ by sulfur substitution

Oxysulfide perovskites: reduction of the electronic band gap of RbTaO₃ by sulfur substitution

Prediction of phase composition and mechanical properties Fe–Cr–C–B–Ti–Cu hardfacing alloys: Modeling and experimental Validations

Comparative investigations of electronic, mechanical and optical responses of Ra-doping in Barium Titanate for optoelectronic applications: A computational insight

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Metallic boro-carbides of A2BC (A = Ti, Zr, Hf and W): a comprehensive theoretical study for thermo-mechanical and optoelectronic applications

Abstract: The Ti2BC reflectivity spectra never fall below 53% in the 0 to 10.3 eV photon range, showing as a coating material to reduce solar heating. The W2BC has a Vickers hardness of ∼36 GPa with ductility, showing potential for hard coating application.

Cited by 8 publications

References 66 publications

Oxysulfide perovskites: reduction of the electronic band gap of RbTaO3 by sulfur substitution

Oxysulfide perovskites: reduction of the electronic band gap of RbTaO3 by sulfur substitution

Prediction of phase composition and mechanical properties Fe–Cr–C–B–Ti–Cu hardfacing alloys: Modeling and experimental Validations

Comparative investigations of electronic, mechanical and optical responses of Ra-doping in Barium Titanate for optoelectronic applications: A computational insight

Contact Info

Product

Resources

About

Metallic boro-carbides of A₂BC (A = Ti, Zr, Hf and W): a comprehensive theoretical study for thermo-mechanical and optoelectronic applications

Oxysulfide perovskites: reduction of the electronic band gap of RbTaO₃ by sulfur substitution

Oxysulfide perovskites: reduction of the electronic band gap of RbTaO₃ by sulfur substitution