Structural, electronic, optical, elastic, thermodynamic and thermal transport properties of Cs2AgInCl6 and Cs2AgSbCl6 double perovskite semiconductors using a first-principles study

Zhang, Keqing; Zhang, Lijun; Saravana Karthikeyan, S. K. S.; Kong, Chang Yi; Zhang, Fuchun; Guo, Xiang; Dang, Nam Nguyen; Ramaraj, Sankar Ganesh; Liu, Xinghui

doi:10.1039/d3cp03795a

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2024

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Cited by 3 publications

References 131 publications

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Screening the structural, dynamical, and mechanical stability, tuning band gaps, and optical properties of inorganic Cs2RbABr6 (A = Tl and Bi) double perovskites halide using DFT calculations

Husain,

Rahman,

Azzouz-Rached

et al. 2024

Opt Quant Electron

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Screening the structural, dynamical, and mechanical stability, tuning band gaps, and optical properties of inorganic Cs2RbABr6 (A = Tl and Bi) double perovskites halide using DFT calculations

Husain,

Rahman,

Azzouz-Rached

et al. 2024

Opt Quant Electron

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First-Principles Modeling of Lattice Dynamics and Direct Electronic Transition in Halide Double Perovskite Cs₂NaBiCl₆

Mahi,

Sabuj,

Hossain

et al. 2024

J. Phys. Chem. C

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The presence of strong anharmonicity poses significant challenges in modeling the lattice dynamics of tetragonal (I4/mmm) and cubic (Fm3̅ m) phases of halide double perovskite Cs 2 NaBiCl 6 . Moreover, a direct electronic transition with a reduced band gap of ∼3 eV can be optoelectronically more attractive than the usual indirect wide band gap (∼3.8 eV) of cubic Cs 2 NaBiCl 6 . Here, we established the dynamical stability of the cubic Cs 2 NaBiCl 6 (>110 K) using the cubic and quartic anharmonic phonon renormalization technique in favor of the tetragonal to cubic phase transition near ∼110 K. The tetragonal I4/m phase turned out to be dynamically stable in Cs 2 NaBiCl 6 at T = 0 K. We report a direct band gap of ∼3 eV in cubic Cs 2 NaBiCl 6 by incorporating the long-range van der Waals and relativistic spin−orbit coupling corrections to different sophisticated and accurate exchange-correlation approximations in density functional theory (DFT). The diffuse reflectance spectroscopy of hydrothermally synthesized cubic Cs 2 NaBiCl 6 provided experimental evidence of this direct transition. The experimentally observed Raman modes are identified in the reliable DFT simulations. The room temperature photoluminescence emission of cubic Cs 2 NaBiCl 6 was observed near ∼574 nm. The cubic Cs 2 NaBiCl 6 displayed ∼100% photocatalytic degradation of rhodamine B dye under 50 min of optical irradiation. Overall, this work may have provided a comprehensive DFT-experimental understanding of the functional properties of Cs 2 NaBiCl 6 relevant to dynamic stability and optoelectronic applications.

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Dft Study on Narrow Band Gap Double Perovskites M2sbaucl6 (M = Cs, K, Rb) for Optoelectronic and Thermoelectric Applications

J B,

et al. 2024

Preprint

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Structural, electronic, optical, elastic, thermodynamic and thermal transport properties of Cs₂AgInCl₆ and Cs₂AgSbCl₆ double perovskite semiconductors using a first-principles study

Abstract: The thermal conductivity values of CAIC and CASC compounds exhibit quantum mechanical characteristics, with values of 0.075 and 0.25 W m−1 K−1, respectively, at 300 K.

Cited by 3 publications

References 131 publications

Screening the structural, dynamical, and mechanical stability, tuning band gaps, and optical properties of inorganic Cs2RbABr6 (A = Tl and Bi) double perovskites halide using DFT calculations

Screening the structural, dynamical, and mechanical stability, tuning band gaps, and optical properties of inorganic Cs2RbABr6 (A = Tl and Bi) double perovskites halide using DFT calculations

First-Principles Modeling of Lattice Dynamics and Direct Electronic Transition in Halide Double Perovskite Cs₂NaBiCl₆

Dft Study on Narrow Band Gap Double Perovskites M2sbaucl6 (M = Cs, K, Rb) for Optoelectronic and Thermoelectric Applications

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Structural, electronic, optical, elastic, thermodynamic and thermal transport properties of Cs2AgInCl6 and Cs2AgSbCl6 double perovskite semiconductors using a first-principles study

Abstract: The thermal conductivity values of CAIC and CASC compounds exhibit quantum mechanical characteristics, with values of 0.075 and 0.25 W m−1 K−1, respectively, at 300 K.

Cited by 3 publications

References 131 publications

Screening the structural, dynamical, and mechanical stability, tuning band gaps, and optical properties of inorganic Cs2RbABr6 (A = Tl and Bi) double perovskites halide using DFT calculations

Screening the structural, dynamical, and mechanical stability, tuning band gaps, and optical properties of inorganic Cs2RbABr6 (A = Tl and Bi) double perovskites halide using DFT calculations

First-Principles Modeling of Lattice Dynamics and Direct Electronic Transition in Halide Double Perovskite Cs2NaBiCl6

Dft Study on Narrow Band Gap Double Perovskites M2sbaucl6 (M = Cs, K, Rb) for Optoelectronic and Thermoelectric Applications

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Product

Resources

About

Structural, electronic, optical, elastic, thermodynamic and thermal transport properties of Cs₂AgInCl₆ and Cs₂AgSbCl₆ double perovskite semiconductors using a first-principles study

First-Principles Modeling of Lattice Dynamics and Direct Electronic Transition in Halide Double Perovskite Cs₂NaBiCl₆