Emissive nature and molecular behavior of zero-dimensional organic-inorganic metal halides Bmpip₂MX₄
Zero-dimensional (0D) organic-inorganic metal halides, with their high stability and broadband emission features, have aroused great interest in optoelectronic applications. Metal halides of the type Bmpip₂MX₄ (M = Pb, Sn, or Ge; X = I or Br) have 0D disphenoidal coordinated structures that offer an...
| Main Authors: | , , , , , |
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| Format: | Journal Article |
| Language: | English |
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2022
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| Online Access: | https://hdl.handle.net/10356/154981 |
| _version_ | 1811682867902676992 |
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| author | Sun, Ping-Ping Kripalani, Devesh Raju Hao, Mengyao Chi, Weijie Li, Weidong Zhou, Kun |
| author2 | School of Mechanical and Aerospace Engineering |
| author_facet | School of Mechanical and Aerospace Engineering Sun, Ping-Ping Kripalani, Devesh Raju Hao, Mengyao Chi, Weijie Li, Weidong Zhou, Kun |
| author_sort | Sun, Ping-Ping |
| collection | NTU |
| description | Zero-dimensional (0D) organic-inorganic metal halides, with their high stability and broadband emission features, have aroused great interest in optoelectronic applications. Metal halides of the type Bmpip₂MX₄ (M = Pb, Sn, or Ge; X = I or Br) have 0D disphenoidal coordinated structures that offer an excellent opportunity to investigate their emissive nature and molecular behavior. Herein, the photophysical properties and carrier transport behavior of 0D Bmpip₂MX₄ metal halides are studied by using density functional theory. Our results indicate that Bmpip₂MX₄ metal halides present broadband emission widths and significant Stokes shifts. In particular, Bmpip₂MX₄ possesses the largest Stokes shift (1.981 eV) and the shortest exciton self-trapping time, demonstrating the best photoluminescence emission ability. Bmpip₂GeI₄ exhibits the lowest electron-hole creation energy and the best photoresponse capacity. Moreover, Bmpip₂PbI₄ demonstrates superior transport capabilities with high carrier mobilities of 4.56 × 10-3 and 2.51 × 10-7 cm2 V-1 s-1 for hole and electron carriers, respectively, which makes it comparable even with typical hole transport materials (e.g., RR P3HT, ∼10-4 cm2 V-1 s-1). These findings highlight exciting opportunities for the future development and application of such kinds of 0D metal halides in optoelectronics. |
| first_indexed | 2024-10-01T04:03:40Z |
| format | Journal Article |
| id | ntu-10356/154981 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T04:03:40Z |
| publishDate | 2022 |
| record_format | dspace |
| spelling | ntu-10356/1549812022-01-21T04:41:42Z Emissive nature and molecular behavior of zero-dimensional organic-inorganic metal halides Bmpip₂MX₄ Sun, Ping-Ping Kripalani, Devesh Raju Hao, Mengyao Chi, Weijie Li, Weidong Zhou, Kun School of Mechanical and Aerospace Engineering Engineering::Mechanical engineering Photoinduced Structural-Change Pair Creation Energy Zero-dimensional (0D) organic-inorganic metal halides, with their high stability and broadband emission features, have aroused great interest in optoelectronic applications. Metal halides of the type Bmpip₂MX₄ (M = Pb, Sn, or Ge; X = I or Br) have 0D disphenoidal coordinated structures that offer an excellent opportunity to investigate their emissive nature and molecular behavior. Herein, the photophysical properties and carrier transport behavior of 0D Bmpip₂MX₄ metal halides are studied by using density functional theory. Our results indicate that Bmpip₂MX₄ metal halides present broadband emission widths and significant Stokes shifts. In particular, Bmpip₂MX₄ possesses the largest Stokes shift (1.981 eV) and the shortest exciton self-trapping time, demonstrating the best photoluminescence emission ability. Bmpip₂GeI₄ exhibits the lowest electron-hole creation energy and the best photoresponse capacity. Moreover, Bmpip₂PbI₄ demonstrates superior transport capabilities with high carrier mobilities of 4.56 × 10-3 and 2.51 × 10-7 cm2 V-1 s-1 for hole and electron carriers, respectively, which makes it comparable even with typical hole transport materials (e.g., RR P3HT, ∼10-4 cm2 V-1 s-1). These findings highlight exciting opportunities for the future development and application of such kinds of 0D metal halides in optoelectronics. Nanyang Technological University The authors gratefully acknowledge financial support from the Nanyang Environment and Water Research Institute (Core Funding), Nanyang Technological University, Singapore. 2022-01-21T04:41:42Z 2022-01-21T04:41:42Z 2020 Journal Article Sun, P., Kripalani, D. R., Hao, M., Chi, W., Li, W. & Zhou, K. (2020). Emissive nature and molecular behavior of zero-dimensional organic-inorganic metal halides Bmpip₂MX₄. Journal of Physical Chemistry Letters, 11(13), 5234-5240. https://dx.doi.org/10.1021/acs.jpclett.0c01396 1948-7185 https://hdl.handle.net/10356/154981 10.1021/acs.jpclett.0c01396 32526147 2-s2.0-85087532622 13 11 5234 5240 en Journal of Physical Chemistry Letters © 2020 American Chemical Society. All rights reserved. |
| spellingShingle | Engineering::Mechanical engineering Photoinduced Structural-Change Pair Creation Energy Sun, Ping-Ping Kripalani, Devesh Raju Hao, Mengyao Chi, Weijie Li, Weidong Zhou, Kun Emissive nature and molecular behavior of zero-dimensional organic-inorganic metal halides Bmpip₂MX₄ |
| title | Emissive nature and molecular behavior of zero-dimensional organic-inorganic metal halides Bmpip₂MX₄ |
| title_full | Emissive nature and molecular behavior of zero-dimensional organic-inorganic metal halides Bmpip₂MX₄ |
| title_fullStr | Emissive nature and molecular behavior of zero-dimensional organic-inorganic metal halides Bmpip₂MX₄ |
| title_full_unstemmed | Emissive nature and molecular behavior of zero-dimensional organic-inorganic metal halides Bmpip₂MX₄ |
| title_short | Emissive nature and molecular behavior of zero-dimensional organic-inorganic metal halides Bmpip₂MX₄ |
| title_sort | emissive nature and molecular behavior of zero dimensional organic inorganic metal halides bmpip₂mx₄ |
| topic | Engineering::Mechanical engineering Photoinduced Structural-Change Pair Creation Energy |
| url | https://hdl.handle.net/10356/154981 |
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