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A Calculation of CSPBI at Finite Temperature Based on Electroacoustic Renormalization 3 bandgap method

A finite, electro-acoustic technique, applied in the field of computational materials for CsPbI3 bandgap calculations, to achieve easy-to-implement and simple-to-operate results

Active Publication Date: 2022-04-15
SHANGHAI UNIV
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0005] Due to CsPbI 3 Due to the particularity of the structure of this type of material, the zero-temperature phonon spectrum calculated by conventional phonopy has imaginary frequencies, so the "one-shot" method that considers lattice expansion + zero-temperature phonon spectrum considers atomic vibration cannot be calculated by conventional QHA. band gap at temperature

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  • A Calculation of CSPBI at Finite Temperature Based on Electroacoustic Renormalization <sub>3</sub> bandgap method
  • A Calculation of CSPBI at Finite Temperature Based on Electroacoustic Renormalization <sub>3</sub> bandgap method
  • A Calculation of CSPBI at Finite Temperature Based on Electroacoustic Renormalization <sub>3</sub> bandgap method

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Embodiment 1

[0027] The present invention proposes a method based on electroacoustic renormalization to calculate CsPbI under finite temperature 3 The method of band gap, comprises the steps:

[0028] 1) From CsPbI 3The lattice constant at finite temperature (1.57×10 -4 K -1 ), establish CsPbI 3 Crystal structure files of corresponding temperatures in different phases;

[0029] CaPbI 3 The lattice constants of are shown in Table 1:

[0030] Table 1. CsPbI 3 The lattice constant of

[0031]

[0032] 2) Set appropriate parameters in the constructed structure file for structural optimization: k-mesh using geometric optimization for cubic phase, tetragonal phase and orthorhombic phase are 6×6×4, 5×5×7, 7×7 respectively ×7, Hellmann-Feynman force is 0.01 Energy Convergence is 10 -4 eV. The flat wave cut-off energy of structural optimization is 400eV;

[0033] 3) Construct the m×m×m supercell from the optimized structure file, and set the appropriate molecular dynamics simulation...

Embodiment

[0040] The embodiment method calculates CsPbI at finite temperature based on electroacoustic renormalization 3 The bandgap of CsPbI calculated by phonopy is cleverly solved by using the first-principle molecular dynamics combined with the temperature-dependent effective potential method. 3 The phonon spectrum has the problem of imaginary frequency, and then the "one-shot" method can be used to obtain the temperature-affected crystal structure through the calculation of the phonon spectrum, and then can accurately and effectively calculate the band gap of the material at a finite temperature. This method explores the microcosmic mechanism of the experimental phenomenon through theoretical calculation, and provides a reliable theoretical basis for the experiment.

[0041] In summary, the above examples are based on electroacoustic renormalization to calculate CsPbI at finite temperature 3 The bandgap method, calculated using first-principles, by CsPbI 3 The relationship betwee...

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Abstract

The invention proposes a method for calculating CsPbI at finite temperature based on electroacoustic renormalization 3 The bandgap method, using first-principles calculations, by CsPbI 3 The relationship between volume and temperature constructs CsPbI at different temperatures 3 Crystal structure, and then set appropriate structural optimization parameters to optimize the initial structure, and then expand the optimized structure and set appropriate molecular dynamics parameters to conduct first-principles molecular dynamics simulations at finite temperature, and then use The temperature-dependent effective potential method processes the results after the simulation to obtain CsPbI at finite temperature 3 The phonon spectrum of the 3 Band gap at finite temperature.

Description

technical field [0001] The present invention relates to CsPbI 3 The field of computational materials for bandgap calculations is a CsPbI at finite temperature based on electroacoustic renormalization calculations 3 The band gap method. Background technique [0002] Metal halide perovskite materials have become one of the hottest optoelectronic materials in recent years due to their excellent optoelectronic properties, but with MAPbI 3 The representative organic-inorganic hybrid perovskite has limited its commercialization process due to the instability of organic molecules that are easily decomposed by the environment. All-inorganic CsPbI with recent replacement of MA with Cs 3 Perovskite not only has significantly improved stability, but also maintains a high photoelectric conversion efficiency. [0003] For optoelectronic materials, a suitable band gap is an important factor to achieve high photoelectric conversion efficiency. In practical applications, it is found tha...

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G16C10/00
CPCG16C10/00
Inventor 奚晋扬郑亮亮杨炯
Owner SHANGHAI UNIV