First-Principles Investigations of Mechanical, Electronic and Optical Properties of Heavy Thallium Perovskites TlSnX3 (X = F, Cl, Br and I)

Adil Marjaoui; Mohamed Ait Tamerd; Hamza Rghioui; Mustapha Diani; Mohamed Zanouni

doi:10.4028/p-9bzECC

Paper Titles

First-Principles Investigations of Mechanical, Electronic and Optical Properties of Heavy Thallium Perovskites TlSnX₃ (X = F, Cl, Br and I)
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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 1183First-Principles Investigations of Mechanical,...

First-Principles Investigations of Mechanical, Electronic and Optical Properties of Heavy Thallium Perovskites TlSnX₃ (X = F, Cl, Br and I)

Abstract:

In this paper, the mechanical, elastic, electronic and optical properties of thallium based-perovskites TlSnX₃ (X = F, Cl, Br and I) were investigated using the first-principles calculations. The elastic parameters calculations show that the perovskites are ductile, anisotropic, and mechanically stables. The cohesive energy calculations indicate that the evaluated perovskites are thermodynamically stable. Moreover, the band calculations with HSE06 method reveal that all perovskites TlSnX₃ (X = F, Cl, Br and I) present a semiconductor feature. Further, the optical properties such as reflectivity, refractive index, extinction and absorption coefficients have been calculated and compared for all perovskites compounds. Interestingly, the found results show that the absorption coefficient α(ω) in the visible and infrared regions reaches high values of 1.02, 1.19, 1.14 and 1.03 × 10⁶ cm^-1 for TlSnI₃, TlSnBr₃, TlSnCl₃and TlSnF₃ , respectively. These results suggest that the heavy thallium perovskites TlSnX₃ (X = F, Cl, Br and I) have potential for optoelectronic applications.

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Periodical:

Advanced Materials Research (Volume 1183)

Pages:

3-13

DOI:

https://doi.org/10.4028/p-9bzECC

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Online since:

March 2025

Authors:

Adil Marjaoui, Mohamed Ait Tamerd, Hamza Rghioui, Mustapha Diani, Mohamed Zanouni*

Keywords:

First-Principles Calculations, Heavy Thallium Perovskites, Mechanical and Elastic Parameters, Optical Properties, Optoelectronic Applications

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References

[1] Víctor Luaña, Aurora Costales, and A. Martín Pendás, Ions in crystals: The topology of the electron density in ionic materials.II. The cubic alkali halide perovskites, Phys. Rev. B. 55 (1997) 4285.