Exploring the Optoelectronic Potential of M2SnX3F2 (M = Sr, Ba; X = S, Se) Compounds Through First-Principles Analysis of Structural, Electronic, and Optical Properties

Smida, Youssef Ben; Marzougui, Basma; Driss, Mohamed Ridha; Onwudiwe, Damian C.; Al‐Douri, Y.

doi:10.1007/s42250-023-00753-w

Chemistry Africa

2023

DOI: 10.1007/s42250-023-00753-w

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Exploring the Optoelectronic Potential of M2SnX3F2 (M = Sr, Ba; X = S, Se) Compounds Through First-Principles Analysis of Structural, Electronic, and Optical Properties

Youssef Ben Smida¹,

Basma Marzougui²,

Mohamed Ridha Driss

et al.

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2025

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Cited by 2 publications

References 62 publications

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First‐Principles Calculations to Investigate the Ground State, Mechanical Stability, Electronic Structure, and Optical Properties of Tl₂SnX₃ (X = S, Se, Te)

Alhussain,

Ferjani,

Ben Smida

2024

Cryst. Res. Technol.

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In this work, the Density Functional Theory (DFT) analysis of the Tl2SnX3 series (X = S, Se, Te) is performed, and the ground states are confirmed by the calculation of the elastic constant Cij. Based on the DFT calculation, the Tl2SnX3 structures are direct‐gap semiconductors with bandgaps of 1.434, 1.181, and 0.907 eV, respectively. Chalcogen substitution significantly impacts their electronic structures, notably increasing the Density of States (DOS) width in the valence band from sulfur to tellurium, and shifting the dielectric function's real part, ε1(ω), toward lower energies. This change means that the optical activity and response to electric fields are better, with Tl2SnTe3 showing the best polarization response and light‐matter interaction abilities. Optical tests show that Tl2SnTe3 has very high optical absorption, peaking at ≈17 × 104 cm−1 along [010], and reflectivity levels above 90%, marking its suitability for high‐reflectivity applications. Moreover, loss energy function analysis also shows that Tl2SnTe3 has a strong electron loss resonance at lower energies, which means it has strong interactions with electrons.

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First‐Principles Calculations to Investigate the Ground State, Mechanical Stability, Electronic Structure, and Optical Properties of Tl₂SnX₃ (X = S, Se, Te)

Alhussain,

Ferjani,

Ben Smida

2024

Cryst. Res. Technol.

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show abstract

First-principles calculations to investigate magnetic, electronic, and thermoelectric response of europium-based half metallic ternary Zintl compounds EuMg2X2 (X=Sb and Bi)

Hameed,

Ullah,

Abbas

et al. 2025

Journal of Physics and Chemistry of Solids

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Exploring the Optoelectronic Potential of M2SnX3F2 (M = Sr, Ba; X = S, Se) Compounds Through First-Principles Analysis of Structural, Electronic, and Optical Properties

Cited by 2 publications

References 62 publications

First‐Principles Calculations to Investigate the Ground State, Mechanical Stability, Electronic Structure, and Optical Properties of Tl₂SnX₃ (X = S, Se, Te)

First‐Principles Calculations to Investigate the Ground State, Mechanical Stability, Electronic Structure, and Optical Properties of Tl₂SnX₃ (X = S, Se, Te)

First-principles calculations to investigate magnetic, electronic, and thermoelectric response of europium-based half metallic ternary Zintl compounds EuMg2X2 (X=Sb and Bi)

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About

Exploring the Optoelectronic Potential of M2SnX3F2 (M = Sr, Ba; X = S, Se) Compounds Through First-Principles Analysis of Structural, Electronic, and Optical Properties

Cited by 2 publications

References 62 publications

First‐Principles Calculations to Investigate the Ground State, Mechanical Stability, Electronic Structure, and Optical Properties of Tl2SnX3 (X = S, Se, Te)

First‐Principles Calculations to Investigate the Ground State, Mechanical Stability, Electronic Structure, and Optical Properties of Tl2SnX3 (X = S, Se, Te)

First-principles calculations to investigate magnetic, electronic, and thermoelectric response of europium-based half metallic ternary Zintl compounds EuMg2X2 (X=Sb and Bi)

Contact Info

Product

Resources

About

First‐Principles Calculations to Investigate the Ground State, Mechanical Stability, Electronic Structure, and Optical Properties of Tl₂SnX₃ (X = S, Se, Te)

First‐Principles Calculations to Investigate the Ground State, Mechanical Stability, Electronic Structure, and Optical Properties of Tl₂SnX₃ (X = S, Se, Te)