Effect of Li<sup>+</sup> Doping on Photoelectric Properties of Double Perovskite Cs<sub>2</sub>SnI<sub>6</sub>: First Principles Calculation and Experimental Investigation
Double perovskite Cs<sub>2</sub>SnI<sub>6</sub> and its doping products (with SnI<sub>2</sub>, SnF<sub>2</sub> or organic lithium salts added) have been utilized as p-type hole transport materials for perovskite and dye-sensitized solar cells in many p...
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MDPI AG
2022-07-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/12/13/2279 |
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| author | Jin Zhang Chen Yang Yulong Liao Shijie Li Pengfei Yang Yingxue Xi Weiguo Liu Dmitriy A. Golosov Sergey M. Zavadski Sergei N. Melnikov |
| author_facet | Jin Zhang Chen Yang Yulong Liao Shijie Li Pengfei Yang Yingxue Xi Weiguo Liu Dmitriy A. Golosov Sergey M. Zavadski Sergei N. Melnikov |
| author_sort | Jin Zhang |
| collection | DOAJ |
| description | Double perovskite Cs<sub>2</sub>SnI<sub>6</sub> and its doping products (with SnI<sub>2</sub>, SnF<sub>2</sub> or organic lithium salts added) have been utilized as p-type hole transport materials for perovskite and dye-sensitized solar cells in many pieces of research, where the mechanism for producing p-type Cs<sub>2</sub>SnI<sub>6</sub> is rarely reported. In this paper, the mechanism of forming p-type Li<sup>+</sup> doped Cs<sub>2</sub>SnI<sub>6</sub> was revealed by first-principles simulation. The simulation results show that Li<sup>+</sup> entered the Cs<sub>2</sub>SnI<sub>6</sub> lattice by interstitial doping to form strong interaction between Li<sup>+</sup> and I<sup>−</sup>, resulting in the splitting of the α spin-orbital of I–p at the top of the valence band, with the intermediate energy levels created and the absorption edge redshifted. The experimental results confirmed that Li<sup>+</sup> doping neither changed the crystal phase of Cs<sub>2</sub>SnI<sub>6</sub>, nor introduced impurities. The Hall effect test results of Li<sup>+</sup> doped Cs<sub>2</sub>SnI<sub>6</sub> thin film samples showed that Li<sup>+</sup> doping transformed Cs<sub>2</sub>SnI<sub>6</sub> into a p-type semiconductor, and substantially promoted its carrier mobility (356.6 cm<sup>2</sup>/Vs), making it an ideal hole transport material. |
| first_indexed | 2024-03-09T10:26:17Z |
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| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-09T10:26:17Z |
| publishDate | 2022-07-01 |
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| series | Nanomaterials |
| spelling | doaj.art-2fdbc6d7ab2441569c3555f25da37e0d2023-12-01T21:37:45ZengMDPI AGNanomaterials2079-49912022-07-011213227910.3390/nano12132279Effect of Li<sup>+</sup> Doping on Photoelectric Properties of Double Perovskite Cs<sub>2</sub>SnI<sub>6</sub>: First Principles Calculation and Experimental InvestigationJin Zhang0Chen Yang1Yulong Liao2Shijie Li3Pengfei Yang4Yingxue Xi5Weiguo Liu6Dmitriy A. Golosov7Sergey M. Zavadski8Sergei N. Melnikov9Shaanxi Province Key Laboratory of Thin Films Technology and Optical Test, School of Optoelectronic Engineering, Xi’an Technological University, Xi’an 710032, ChinaShaanxi Province Key Laboratory of Thin Films Technology and Optical Test, School of Optoelectronic Engineering, Xi’an Technological University, Xi’an 710032, ChinaState Key Laboratory of Electronic Thin Film and Integrated Devices, University of Electronic Science and Technology, Chengdu 610054, ChinaShaanxi Province Key Laboratory of Thin Films Technology and Optical Test, School of Optoelectronic Engineering, Xi’an Technological University, Xi’an 710032, ChinaShaanxi Province Key Laboratory of Thin Films Technology and Optical Test, School of Optoelectronic Engineering, Xi’an Technological University, Xi’an 710032, ChinaShaanxi Province Key Laboratory of Thin Films Technology and Optical Test, School of Optoelectronic Engineering, Xi’an Technological University, Xi’an 710032, ChinaShaanxi Province Key Laboratory of Thin Films Technology and Optical Test, School of Optoelectronic Engineering, Xi’an Technological University, Xi’an 710032, ChinaCenter 9.1 “Electronic Technologies and Engineering Diagnostics of Process Media and Solid State Structures” R&D Department, Belarusian State University of Informatics and Radioelectronics, 220013 Minsk, BelarusCenter 9.1 “Electronic Technologies and Engineering Diagnostics of Process Media and Solid State Structures” R&D Department, Belarusian State University of Informatics and Radioelectronics, 220013 Minsk, BelarusCenter 9.1 “Electronic Technologies and Engineering Diagnostics of Process Media and Solid State Structures” R&D Department, Belarusian State University of Informatics and Radioelectronics, 220013 Minsk, BelarusDouble perovskite Cs<sub>2</sub>SnI<sub>6</sub> and its doping products (with SnI<sub>2</sub>, SnF<sub>2</sub> or organic lithium salts added) have been utilized as p-type hole transport materials for perovskite and dye-sensitized solar cells in many pieces of research, where the mechanism for producing p-type Cs<sub>2</sub>SnI<sub>6</sub> is rarely reported. In this paper, the mechanism of forming p-type Li<sup>+</sup> doped Cs<sub>2</sub>SnI<sub>6</sub> was revealed by first-principles simulation. The simulation results show that Li<sup>+</sup> entered the Cs<sub>2</sub>SnI<sub>6</sub> lattice by interstitial doping to form strong interaction between Li<sup>+</sup> and I<sup>−</sup>, resulting in the splitting of the α spin-orbital of I–p at the top of the valence band, with the intermediate energy levels created and the absorption edge redshifted. The experimental results confirmed that Li<sup>+</sup> doping neither changed the crystal phase of Cs<sub>2</sub>SnI<sub>6</sub>, nor introduced impurities. The Hall effect test results of Li<sup>+</sup> doped Cs<sub>2</sub>SnI<sub>6</sub> thin film samples showed that Li<sup>+</sup> doping transformed Cs<sub>2</sub>SnI<sub>6</sub> into a p-type semiconductor, and substantially promoted its carrier mobility (356.6 cm<sup>2</sup>/Vs), making it an ideal hole transport material.https://www.mdpi.com/2079-4991/12/13/2279first principles calculationperovskitehole transportdopingultrasonic spraying |
| spellingShingle | Jin Zhang Chen Yang Yulong Liao Shijie Li Pengfei Yang Yingxue Xi Weiguo Liu Dmitriy A. Golosov Sergey M. Zavadski Sergei N. Melnikov Effect of Li<sup>+</sup> Doping on Photoelectric Properties of Double Perovskite Cs<sub>2</sub>SnI<sub>6</sub>: First Principles Calculation and Experimental Investigation Nanomaterials first principles calculation perovskite hole transport doping ultrasonic spraying |
| title | Effect of Li<sup>+</sup> Doping on Photoelectric Properties of Double Perovskite Cs<sub>2</sub>SnI<sub>6</sub>: First Principles Calculation and Experimental Investigation |
| title_full | Effect of Li<sup>+</sup> Doping on Photoelectric Properties of Double Perovskite Cs<sub>2</sub>SnI<sub>6</sub>: First Principles Calculation and Experimental Investigation |
| title_fullStr | Effect of Li<sup>+</sup> Doping on Photoelectric Properties of Double Perovskite Cs<sub>2</sub>SnI<sub>6</sub>: First Principles Calculation and Experimental Investigation |
| title_full_unstemmed | Effect of Li<sup>+</sup> Doping on Photoelectric Properties of Double Perovskite Cs<sub>2</sub>SnI<sub>6</sub>: First Principles Calculation and Experimental Investigation |
| title_short | Effect of Li<sup>+</sup> Doping on Photoelectric Properties of Double Perovskite Cs<sub>2</sub>SnI<sub>6</sub>: First Principles Calculation and Experimental Investigation |
| title_sort | effect of li sup sup doping on photoelectric properties of double perovskite cs sub 2 sub sni sub 6 sub first principles calculation and experimental investigation |
| topic | first principles calculation perovskite hole transport doping ultrasonic spraying |
| url | https://www.mdpi.com/2079-4991/12/13/2279 |
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