The study of structural, electronic, and optical properties of Ti- substituted CaZr1-xTix S3 (x=0.00, 0.25, 0.50, 0.75, and 1.00) for optoelectronic applications: Using GGA and GGA+U

This study investigates the structural, electronic, and optical properties of Hf-substituted CaZrS₃ (CaZr_(1-x) Hf_x S_3, where x =0.25,0.50, and 0.75) for photovoltaic applications. Using first-principles calculations within the Quantum Espresso framework, we explore the effects of Hf incorporation on the orthorhombic crystal structure (Pnma space group). The study reveals that Hf substitution significantly influences the material’s properties, including lattice parameters, band gap, and optical absorption. The calculated band gaps for Hf-substituted CaZrS₃ are smaller than the experimental value for unsubstituted CaZrS₃, indicating enhanced suitability for photovoltaic applications. Moreover, Hf substitution improves the thermal, mechanical, and chemical stability of the material. The results suggest that Hf-substituted CaZrS₃ is a promising candidate for high-efficiency, stable, and environmentally friendly photovoltaic devices.

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The study of structural, electronic, and optical properties of Ti- substituted CaZr1-xTix S3 (x=0.00, 0.25, 0.50, 0.75, and 1.00) for optoelectronic applications: Using GGA and GGA+U

Cited by 3 publications

References 32 publications

A DFT investigation of Ti-substituted CaZrS3 for tailored photovoltaic properties

A DFT investigation of Ti-substituted CaZrS3 for tailored photovoltaic properties

Numerical modeling of a novel solar cell system consisting of electron Transport material (ETM)/CaZrS3-based chalcogenide perovskites using SCAPS-1D software

A computational exploration of structural, electronic, and optical properties of Hf- substituted CaZr_1-x Hf_xS₃ (x = 0.25, 0.50, and 0.75) for photovoltaic applications

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The study of structural, electronic, and optical properties of Ti- substituted CaZr1-xTix S3 (x=0.00, 0.25, 0.50, 0.75, and 1.00) for optoelectronic applications: Using GGA and GGA+U

Cited by 3 publications

References 32 publications

A DFT investigation of Ti-substituted CaZrS3 for tailored photovoltaic properties

A DFT investigation of Ti-substituted CaZrS3 for tailored photovoltaic properties

Numerical modeling of a novel solar cell system consisting of electron Transport material (ETM)/CaZrS3-based chalcogenide perovskites using SCAPS-1D software

A computational exploration of structural, electronic, and optical properties of Hf- substituted CaZr1-x HfxS3 (x = 0.25, 0.50, and 0.75) for photovoltaic applications

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A computational exploration of structural, electronic, and optical properties of Hf- substituted CaZr_1-x Hf_xS₃ (x = 0.25, 0.50, and 0.75) for photovoltaic applications