First-principle Insight into Structural, Electronic, Optical and Elastic Properties of AgXF3 (Cr, Zr) Halide Perovskite Materials for Application of Reflective Coating

Alsuhaibani, Amnah Mohammed; Kamran, Muhammad; Rehman, Fida; Elhadi, Muawya; Khan, Imran; Tirth, Vineet; Abduvalieva, Dilsora; Algahtani, Ali; Abdullah,; Refat, Moamen S.; Zaman, Abid

doi:10.1007/s10904-024-03035-1

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2024

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Cited by 5 publications

References 43 publications

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The Hydrogen Storage and Extraction Abilities of Cesium-Based Perovskite Hydrides Cs2Tl$$\:{\varvec{B}}^{\varvec{{\prime\:}}}$$H6($$\:{\varvec{B}}^{\varvec{{\prime\:}}}$$=In, Ga): First-Principles Calculations

Murtaza,

Munir,

Ain

et al. 2024

J Inorg Organomet Polym

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The Hydrogen Storage and Extraction Abilities of Cesium-Based Perovskite Hydrides Cs2Tl$$\:{\varvec{B}}^{\varvec{{\prime\:}}}$$H6($$\:{\varvec{B}}^{\varvec{{\prime\:}}}$$=In, Ga): First-Principles Calculations

Murtaza,

Munir,

Ain

et al. 2024

J Inorg Organomet Polym

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A novel investigation into strain-induced changes in the physical properties and solar cell performances of lead-free Ca3NCl3 perovskite

Buian,

Islam Ria,

Ghosh

et al. 2024

Materials Science in Semiconductor Processing

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DFT simulations of the elastic, optoelectronic, and thermoelectric attributes of AOsCl3 (A = K, Rb), a robust and environmentally friendly perovskites for green energy implications

Abdullah,

Gupta

2024

Sci Rep

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Halide perovskites are an intriguing renewable energy materials that may assist in addressing the world’s energy scarcity. The Goldsmith tolerance factor (0.99 and 1.00) and negative formation energy guarantee the examined materials’ structural and thermodynamic stabilities. The Poisson’s and Pugh’s ratio proves the reviewed materials’ ductile nature. K/RbOsCl 3 has electronic band gaps of 1.37 eV/1.39 eV and the highest light absorption in the ultraviolet and visible areas, enhancing its efficacy for solar cells and other optoelectronics technologies. The highest Seebeck coefficient and electrical conductivity render these materials feasible for thermoelectric properties. KOsCl 3 and RbOsCl 3 exemplify figures of merit of 0.89 and 0.88, respectively, at the ambient temperature. Additionally, the Debye model was implemented to figure out thermodynamic parameters such as heat capacity, thermal expansion, Debye temperature, and Grüneisen parameter.

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First-principle Insight into Structural, Electronic, Optical and Elastic Properties of AgXF3 (Cr, Zr) Halide Perovskite Materials for Application of Reflective Coating

Cited by 5 publications

References 43 publications

The Hydrogen Storage and Extraction Abilities of Cesium-Based Perovskite Hydrides Cs2Tl$$\:{\varvec{B}}^{\varvec{{\prime\:}}}$$H6($$\:{\varvec{B}}^{\varvec{{\prime\:}}}$$=In, Ga): First-Principles Calculations

The Hydrogen Storage and Extraction Abilities of Cesium-Based Perovskite Hydrides Cs2Tl$$\:{\varvec{B}}^{\varvec{{\prime\:}}}$$H6($$\:{\varvec{B}}^{\varvec{{\prime\:}}}$$=In, Ga): First-Principles Calculations

A novel investigation into strain-induced changes in the physical properties and solar cell performances of lead-free Ca3NCl3 perovskite

DFT simulations of the elastic, optoelectronic, and thermoelectric attributes of AOsCl3 (A = K, Rb), a robust and environmentally friendly perovskites for green energy implications

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