Band gap engineering in lead free halide cubic perovskites GaGeX<sub>3</sub> (X = Cl, Br, and I) based on first-principles calculations

Sarker, Md. Amran; Hasan, Md Mehedi; Momin, Md. Al; Irfan, Ahmad; Islam, Md. Rasidul; Sharif, Ahmed

doi:10.1039/d4ra00224e

RSC Adv.

2024

DOI: 10.1039/d4ra00224e

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Band gap engineering in lead free halide cubic perovskites GaGeX₃ (X = Cl, Br, and I) based on first-principles calculations

Md. Amran Sarker,

Md Mehedi Hasan,

Md. Al Momin

et al.

Abstract: Lead-free inorganic Ge-based perovskites GaGeX3 (X = Cl, Br, and I) are promising candidates for solar cell applications due to their structural, mechanical, electrical, and optical properties.

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Cited by 11 publications

References 64 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

Self Cite

View full text Add to dashboard Cite

show abstract

A DFT Calculations of Mechanical, Optoelectronic and Transport Properties of Cubic AMgI3 (A = Li/Na) Halides for Photovoltaic and Energy Conversion Applications

Manzoor,

Tewari,

Ansar

et al. 2024

J Inorg Organomet Polym

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Pressure-induced structural, electronic, optical, and mechanical properties of lead-free GaGeX3 (X = Cl, Br and, I) perovskites: First-principles calculation

Hasan,

Sarker,

Mansur

et al. 2024

Heliyon

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Band gap engineering in lead free halide cubic perovskites GaGeX₃ (X = Cl, Br, and I) based on first-principles calculations

Abstract: Lead-free inorganic Ge-based perovskites GaGeX3 (X = Cl, Br, and I) are promising candidates for solar cell applications due to their structural, mechanical, electrical, and optical properties.

Cited by 11 publications

References 64 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

A DFT Calculations of Mechanical, Optoelectronic and Transport Properties of Cubic AMgI3 (A = Li/Na) Halides for Photovoltaic and Energy Conversion Applications

Pressure-induced structural, electronic, optical, and mechanical properties of lead-free GaGeX3 (X = Cl, Br and, I) perovskites: First-principles calculation

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Band gap engineering in lead free halide cubic perovskites GaGeX3 (X = Cl, Br, and I) based on first-principles calculations

Abstract: Lead-free inorganic Ge-based perovskites GaGeX3 (X = Cl, Br, and I) are promising candidates for solar cell applications due to their structural, mechanical, electrical, and optical properties.

Cited by 11 publications

References 64 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

A DFT Calculations of Mechanical, Optoelectronic and Transport Properties of Cubic AMgI3 (A = Li/Na) Halides for Photovoltaic and Energy Conversion Applications

Pressure-induced structural, electronic, optical, and mechanical properties of lead-free GaGeX3 (X = Cl, Br and, I) perovskites: First-principles calculation

Contact Info

Product

Resources

About

Band gap engineering in lead free halide cubic perovskites GaGeX₃ (X = Cl, Br, and I) based on first-principles calculations

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