First-principles study on the optoelectronic and mechanical properties of all-inorganic lead-free fluoride perovskites ABF<sub>3</sub> (A = Na, K and B = Si, Ge)

Pak, Chol-Jin; Jong, Un-Gi; Kang, Chung-Jin; Kim, Yun-Sim; Kye, Yun-Hyok; Yu, Chol-Jun

doi:10.1039/d3ma00457k

Mater. Adv.

2023

DOI: 10.1039/d3ma00457k

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First-principles study on the optoelectronic and mechanical properties of all-inorganic lead-free fluoride perovskites ABF₃ (A = Na, K and B = Si, Ge)

Chol-Jin Pak,

Un-Gi Jong,

Chung-Jin Kang

et al.

Abstract: In spite of extensive studies of halide perovskites for advanced photovoltaic applications, little attention has been paid to ﬂuoride perovskites so far. Here we present a systematic investigation of not...

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Cited by 4 publications

References 84 publications

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Pressure‐Induced Structural, Electronic, and Optical Properties of Lead‐Free NaGeX₃ (X = F, Cl, Br, and I) Perovskites: First‐Principles Calculation

Sarker,

Muntasir,

Momin

et al. 2024

Advcd Theory and Sims

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In this study, the pressure‐induced structural, electronic, and optical properties of lead‐free inorganic Ge‐based perovskite materials NaGeX3 (X = F, Cl, Br, and I) through density functional theory (DFT) simulations conducted are explored with CASTEP. This research is driven by identifying perovskite materials with a tunable bandgap that are both efficient and non‐toxic for solar cell applications. The materials under consideration are found to be mechanically and thermodynamically stable, as per the Born stability criteria and formation energy calculations. This band structure analysis indicates these compounds exhibit semiconducting behavior with a tunable bandgap. Under ambient conditions, the Ge─X and Na─X bonds display covalent and ionic characteristics, respectively. Substituting halogens from F to I increases lattice parameters and a more covalent nature of the Ge─X bond. Concurrently, the bandgap narrows, transitioning from indirect (F) to direct (Cl, Br, and I). At the same time, the static dielectric constant rises, and both absorption and conductivity are significantly enhanced with a redshift in the optical spectrum. The application of tensile stress (positive pressure) increases both the lattice constant and bandgap, whereas the dielectric constant, absorption, conductivity, and reflectivity decrease. Conversely, compressive stress (negative pressure) induces the opposite effect. Pressure‐induced variations in the bandgap highlight the potential of NaGeX3 materials to significantly impact the next‐generation solar cells’ development, offering a pathway to more sustainable and efficient energy solutions.

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Pressure‐Induced Structural, Electronic, and Optical Properties of Lead‐Free NaGeX₃ (X = F, Cl, Br, and I) Perovskites: First‐Principles Calculation

Sarker,

Muntasir,

Momin

et al. 2024

Advcd Theory and Sims

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Unveiling the pressure-driven modulations in AGeF3 (A = Na, Tl) cubic perovskite halides for enhanced optoelectronic performance

Rabbi,

Asif,

Ahmed

et al. 2024

Computational Condensed Matter

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First-principles investigations for electronic and thermoelectric properties of XGeF3(X = K, Rb): Nonlocal corrections and SCAN insights

Ahmed,

Bakar,

Ahmad

et al. 2024

Physica B: Condensed Matter

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First-principles study on the optoelectronic and mechanical properties of all-inorganic lead-free fluoride perovskites ABF₃ (A = Na, K and B = Si, Ge)

Abstract: In spite of extensive studies of halide perovskites for advanced photovoltaic applications, little attention has been paid to ﬂuoride perovskites so far. Here we present a systematic investigation of not...

Cited by 4 publications

References 84 publications

Pressure‐Induced Structural, Electronic, and Optical Properties of Lead‐Free NaGeX₃ (X = F, Cl, Br, and I) Perovskites: First‐Principles Calculation

Pressure‐Induced Structural, Electronic, and Optical Properties of Lead‐Free NaGeX₃ (X = F, Cl, Br, and I) Perovskites: First‐Principles Calculation

Unveiling the pressure-driven modulations in AGeF3 (A = Na, Tl) cubic perovskite halides for enhanced optoelectronic performance

First-principles investigations for electronic and thermoelectric properties of XGeF3(X = K, Rb): Nonlocal corrections and SCAN insights

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First-principles study on the optoelectronic and mechanical properties of all-inorganic lead-free fluoride perovskites ABF3 (A = Na, K and B = Si, Ge)

Abstract: In spite of extensive studies of halide perovskites for advanced photovoltaic applications, little attention has been paid to ﬂuoride perovskites so far. Here we present a systematic investigation of not...

Cited by 4 publications

References 84 publications

Pressure‐Induced Structural, Electronic, and Optical Properties of Lead‐Free NaGeX3 (X = F, Cl, Br, and I) Perovskites: First‐Principles Calculation

Pressure‐Induced Structural, Electronic, and Optical Properties of Lead‐Free NaGeX3 (X = F, Cl, Br, and I) Perovskites: First‐Principles Calculation

Unveiling the pressure-driven modulations in AGeF3 (A = Na, Tl) cubic perovskite halides for enhanced optoelectronic performance

First-principles investigations for electronic and thermoelectric properties of XGeF3(X = K, Rb): Nonlocal corrections and SCAN insights

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Product

Resources

About

First-principles study on the optoelectronic and mechanical properties of all-inorganic lead-free fluoride perovskites ABF₃ (A = Na, K and B = Si, Ge)

Pressure‐Induced Structural, Electronic, and Optical Properties of Lead‐Free NaGeX₃ (X = F, Cl, Br, and I) Perovskites: First‐Principles Calculation

Pressure‐Induced Structural, Electronic, and Optical Properties of Lead‐Free NaGeX₃ (X = F, Cl, Br, and I) Perovskites: First‐Principles Calculation