Method for predicting thermoelectric performance of perovskite material in high-pressure environment based on density functional theory

A technology of density functional theory and perovskite materials, which is applied in electrical digital data processing, special data processing applications, instruments, etc. Reproducible, low-cost results

Pending Publication Date: 2022-03-22
YANGTZE DELTA REGION INST OF UNIV OF ELECTRONICS SCI & TECH OF CHINE HUZHOU
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Problems solved by technology

When we consume fossil fuels, a considerable part of the heat cannot be used and is disc

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  • Method for predicting thermoelectric performance of perovskite material in high-pressure environment based on density functional theory
  • Method for predicting thermoelectric performance of perovskite material in high-pressure environment based on density functional theory
  • Method for predicting thermoelectric performance of perovskite material in high-pressure environment based on density functional theory

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Embodiment Construction

[0032] The present invention will be further described below in conjunction with the accompanying drawings and specific embodiments.

[0033] A method for predicting the thermoelectric properties of perovskite materials in a high-voltage environment based on density functional theory, comprising the following steps:

[0034] Step 1, optimize the structure of the material under the ideal environment, including the following steps, to obtain the optimized unit cell structure.

[0035] Step 1.1, in the modeling software, construct the BaZrS based on the lattice constants and atomic coordinates from the experimental literature 3 The initial structure of BaZrS 3 It belongs to a typical orthorhombic crystal system, the space group is Pnma(62), the unit cell contains 20 atoms, the coordination number of Zr is 6, the coordination number of Ba is 12, and Zr and S form an S octahedron.

[0036] In step 1.2, test the K point and the kinetic energy cutoff value, and determine the K poin...

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Abstract

The invention provides a method for predicting the thermoelectric performance of a perovskite material in a high-pressure environment based on a density functional theory, and the method comprises the following steps: 1, carrying out the structure optimization of a material, and obtaining an optimized unit cell structure; 2, based on the structure optimized in the step 1 as an initial structure, carrying out structure optimization to obtain a model; 3, after the structural optimization calculation is completed, self-consistent calculation of the material is carried out, so that the electronic transport property of the material is obtained; and step 4, estimating the power factor of the material in the high-voltage environment based on the result obtained in the step 3. According to the method, no experiment is involved and no chemical products are used in the whole process, no chemical pollution is generated, and the green and environment-friendly concept is met; the method is low in cost, simple to operate, high in accuracy, wide in application, good in repeatability, easy to implement and suitable for popularization and application.

Description

technical field [0001] The invention relates to the field of thermoelectric materials, in particular to a method for predicting the thermoelectric properties of perovskite materials in a high-voltage environment based on density functional theory. Background technique [0002] The global energy crisis and environmental pollution have had a huge impact on the development of human society. Statistics show that currently 80% of the world's energy comes from fossil fuels, while clean energy and renewable energy account for less than 20%. When we consume fossil fuels, a considerable part of the heat cannot be utilized and is discharged into the environment, resulting in waste of resources and environmental pollution. Therefore, exploring and researching new energy technologies with high conversion efficiency has always been a research hotspot, and it has become a global consensus to protect the environment and vigorously develop clean energy. Because thermoelectric conversion t...

Claims

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Application Information

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IPC IPC(8): G06F30/20G06F119/02
CPCG06F30/20G06F2119/02
Inventor 肖海燕李梦璐
Owner YANGTZE DELTA REGION INST OF UNIV OF ELECTRONICS SCI & TECH OF CHINE HUZHOU
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