High-throughput screening of stable and efficient double inorganic halide perovskite materials by DFT
Abstract Perovskite solar cells have become the most promising third-generation solar cells because of their superior physical–chemical properties and high photoelectric conversion efficiency. However, the current obstacles to commercialization of perovskite solar cells are their poor stability and...
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| Format: | Article |
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Nature Portfolio
2022-07-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-022-16221-3 |
| _version_ | 1811222241753432064 |
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| author | Xinfeng Diao Yongxin Diao Yanlin Tang Gangling Zhao Qinzhong Gu Yu Xie Yebai Shi Ping Zhu Liang Zhang |
| author_facet | Xinfeng Diao Yongxin Diao Yanlin Tang Gangling Zhao Qinzhong Gu Yu Xie Yebai Shi Ping Zhu Liang Zhang |
| author_sort | Xinfeng Diao |
| collection | DOAJ |
| description | Abstract Perovskite solar cells have become the most promising third-generation solar cells because of their superior physical–chemical properties and high photoelectric conversion efficiency. However, the current obstacles to commercialization of perovskite solar cells are their poor stability and harmful elements. How to find high-efficiency, high-stability and non-toxic perovskite materials from thousands of possible perovskite crystals is the key to solve this problem. In this paper, the inorganic halide double perovskite A2BX6 and its crystal structure are considered, and the data mining algorithm in informatics is introduced into the high-throughput computing data to analyze various elements in nature to study the perovskite materials that can meet the requirements of high performance. The photoelectric conversion properties and stability of 42 inorganic double perovskite materials are studied based on density functional theory (DFT). The results show that the tolerance factors of 39 crystals are between 0.8 and 1.10, indicating that these crystals have stable perovskite structure. In addition, the dielectric function, PDOS, elastic modulus, shear modulus and poison’s ratio of these crystals are analyzed. According to the above theoretical simulation results, three candidate materials for ideal light absorption are presented. This can provide a theoretical basis for the industrial application of perovskite solar cells. |
| first_indexed | 2024-04-12T08:12:24Z |
| format | Article |
| id | doaj.art-703467bb7ad24b4595a787d12158daeb |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-04-12T08:12:24Z |
| publishDate | 2022-07-01 |
| publisher | Nature Portfolio |
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| series | Scientific Reports |
| spelling | doaj.art-703467bb7ad24b4595a787d12158daeb2022-12-22T03:40:56ZengNature PortfolioScientific Reports2045-23222022-07-0112111610.1038/s41598-022-16221-3High-throughput screening of stable and efficient double inorganic halide perovskite materials by DFTXinfeng Diao0Yongxin Diao1Yanlin Tang2Gangling Zhao3Qinzhong Gu4Yu Xie5Yebai Shi6Ping Zhu7Liang Zhang8College of Electronic and Electrical Engineering, Shangqiu Normal UniversityHenan Zhongfen Instrument Co., LtdCollege of Physics, Guizhou UniversityCollege of Electronic and Electrical Engineering, Shangqiu Normal UniversityCollege of Electronic and Electrical Engineering, Shangqiu Normal UniversityCollege of Electronic and Electrical Engineering, Shangqiu Normal UniversityCollege of Electronic and Electrical Engineering, Shangqiu Normal UniversityCollege of Electronic and Electrical Engineering, Shangqiu Normal UniversityCollege of Electronic and Electrical Engineering, Shangqiu Normal UniversityAbstract Perovskite solar cells have become the most promising third-generation solar cells because of their superior physical–chemical properties and high photoelectric conversion efficiency. However, the current obstacles to commercialization of perovskite solar cells are their poor stability and harmful elements. How to find high-efficiency, high-stability and non-toxic perovskite materials from thousands of possible perovskite crystals is the key to solve this problem. In this paper, the inorganic halide double perovskite A2BX6 and its crystal structure are considered, and the data mining algorithm in informatics is introduced into the high-throughput computing data to analyze various elements in nature to study the perovskite materials that can meet the requirements of high performance. The photoelectric conversion properties and stability of 42 inorganic double perovskite materials are studied based on density functional theory (DFT). The results show that the tolerance factors of 39 crystals are between 0.8 and 1.10, indicating that these crystals have stable perovskite structure. In addition, the dielectric function, PDOS, elastic modulus, shear modulus and poison’s ratio of these crystals are analyzed. According to the above theoretical simulation results, three candidate materials for ideal light absorption are presented. This can provide a theoretical basis for the industrial application of perovskite solar cells.https://doi.org/10.1038/s41598-022-16221-3 |
| spellingShingle | Xinfeng Diao Yongxin Diao Yanlin Tang Gangling Zhao Qinzhong Gu Yu Xie Yebai Shi Ping Zhu Liang Zhang High-throughput screening of stable and efficient double inorganic halide perovskite materials by DFT Scientific Reports |
| title | High-throughput screening of stable and efficient double inorganic halide perovskite materials by DFT |
| title_full | High-throughput screening of stable and efficient double inorganic halide perovskite materials by DFT |
| title_fullStr | High-throughput screening of stable and efficient double inorganic halide perovskite materials by DFT |
| title_full_unstemmed | High-throughput screening of stable and efficient double inorganic halide perovskite materials by DFT |
| title_short | High-throughput screening of stable and efficient double inorganic halide perovskite materials by DFT |
| title_sort | high throughput screening of stable and efficient double inorganic halide perovskite materials by dft |
| url | https://doi.org/10.1038/s41598-022-16221-3 |
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