Electronic Structural, Optical and Elastic Properties of K-Based Lead-Free Perovskites KXF3 (X = Nb, Ti, Zr) via DFT Computational Approach

Al-Humaidi, Jehan Y.; Abdullah,; Amina,; Akhtar, Javid; Algahtani, Ali; Tirth, Vineet; Abdullaev, Sherzod; Refat, Moamen S.; Aslam, Muhammad; Zaman, Abid

doi:10.1007/s10904-023-02905-4

J Inorg Organomet Polym

2023

DOI: 10.1007/s10904-023-02905-4

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Electronic Structural, Optical and Elastic Properties of K-Based Lead-Free Perovskites KXF3 (X = Nb, Ti, Zr) via DFT Computational Approach

Jehan Y. Al-Humaidi,

Abdullah,

Amina

et al.

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2024

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Cited by 2 publications

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Optoelectronic and Thermoelectric Properties of Pb-Free Halide Inorganic Perovskites RbSnX3 (X = Cl, Br, I) for Solar Cell Applications—A DFT Study

Laazizi,

Jaber,

Fazouan

et al. 2024

J Inorg Organomet Polym

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Optoelectronic and Thermoelectric Properties of Pb-Free Halide Inorganic Perovskites RbSnX3 (X = Cl, Br, I) for Solar Cell Applications—A DFT Study

Laazizi,

Jaber,

Fazouan

et al. 2024

J Inorg Organomet Polym

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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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Electronic Structural, Optical and Elastic Properties of K-Based Lead-Free Perovskites KXF3 (X = Nb, Ti, Zr) via DFT Computational Approach

Cited by 2 publications

References 50 publications

Optoelectronic and Thermoelectric Properties of Pb-Free Halide Inorganic Perovskites RbSnX3 (X = Cl, Br, I) for Solar Cell Applications—A DFT Study

Optoelectronic and Thermoelectric Properties of Pb-Free Halide Inorganic Perovskites RbSnX3 (X = Cl, Br, I) for Solar Cell Applications—A DFT Study

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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