Structural and Optical Properties of Solvated PbI<sub>2</sub> in γ-Butyrolactone: Insight into the Solution Chemistry of Lead Halide Perovskite Precursors
<p dir="ltr">We employ a fine-tuned theoretical framework, combining ab initio molecular dynamics (AIMD), density functional theory (DFT), and time-dependent (TD) DFT methods, to investigate the interactions and optical properties of the iodoplumbates within the low coordinative γ-bu...
محفوظ في:
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| مؤلفون آخرون: | , , , , |
| منشور في: |
2020
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| _version_ | 1864513516141019136 |
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| author | Eros Radicchi (3757978) |
| author2 | Ali Kachmar (1609192) Edoardo Mosconi (1305621) Beatrice Bizzarri (9142295) Francesca Nunzi (1659013) Filippo De Angelis (7246292) |
| author2_role | author author author author author |
| author_facet | Eros Radicchi (3757978) Ali Kachmar (1609192) Edoardo Mosconi (1305621) Beatrice Bizzarri (9142295) Francesca Nunzi (1659013) Filippo De Angelis (7246292) |
| author_role | author |
| dc.creator.none.fl_str_mv | Eros Radicchi (3757978) Ali Kachmar (1609192) Edoardo Mosconi (1305621) Beatrice Bizzarri (9142295) Francesca Nunzi (1659013) Filippo De Angelis (7246292) |
| dc.date.none.fl_str_mv | 2020-07-09T03:00:00Z |
| dc.identifier.none.fl_str_mv | 10.1021/acs.jpclett.0c01890 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/Structural_and_Optical_Properties_of_Solvated_PbI_sub_2_sub_in_-Butyrolactone_Insight_into_the_Solution_Chemistry_of_Lead_Halide_Perovskite_Precursors/25808725 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Chemical sciences Theoretical and computational chemistry Engineering Materials engineering Lead-halide perovskites Optoelectronic properties Solution synthesis Thin film deposition Solvent engineering Power conversion efficiency Perovskite morphology |
| dc.title.none.fl_str_mv | Structural and Optical Properties of Solvated PbI<sub>2</sub> in γ-Butyrolactone: Insight into the Solution Chemistry of Lead Halide Perovskite Precursors |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p dir="ltr">We employ a fine-tuned theoretical framework, combining ab initio molecular dynamics (AIMD), density functional theory (DFT), and time-dependent (TD) DFT methods, to investigate the interactions and optical properties of the iodoplumbates within the low coordinative γ-butyrolactone (GBL) solvent environment, widely employed in the perovskite synthesis. We uncover the extent of GBL coordination to PbI2 investigating its relation to the solvated PbI2 optical properties. The employed approach has been further validated by comparison with the experimental UV–vis absorption spectrum of PbI2 in GBL solvent. A comparison with other solvents, commonly employed in the perovskite synthesis, such as N,N-dimethylformamide (DMF) and dimethyl sulfoxide (DMSO) is also reported. The methodology developed in this work can be reasonably extended to the investigation of similar systems.</p><h2>Other Information</h2><p dir="ltr">Published in: The Journal of Physical Chemistry Letters<br>License: <a href="https://creativecommons.org/licenses/by/4.0/" target="_blank">https://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1021/acs.jpclett.0c01890" target="_blank">https://dx.doi.org/10.1021/acs.jpclett.0c01890</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_c5e8fed299594bb60a74e4b7ecd9d8ca |
| identifier_str_mv | 10.1021/acs.jpclett.0c01890 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/25808725 |
| publishDate | 2020 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | Structural and Optical Properties of Solvated PbI<sub>2</sub> in γ-Butyrolactone: Insight into the Solution Chemistry of Lead Halide Perovskite PrecursorsEros Radicchi (3757978)Ali Kachmar (1609192)Edoardo Mosconi (1305621)Beatrice Bizzarri (9142295)Francesca Nunzi (1659013)Filippo De Angelis (7246292)Chemical sciencesTheoretical and computational chemistryEngineeringMaterials engineeringLead-halide perovskitesOptoelectronic propertiesSolution synthesisThin film depositionSolvent engineeringPower conversion efficiencyPerovskite morphology<p dir="ltr">We employ a fine-tuned theoretical framework, combining ab initio molecular dynamics (AIMD), density functional theory (DFT), and time-dependent (TD) DFT methods, to investigate the interactions and optical properties of the iodoplumbates within the low coordinative γ-butyrolactone (GBL) solvent environment, widely employed in the perovskite synthesis. We uncover the extent of GBL coordination to PbI2 investigating its relation to the solvated PbI2 optical properties. The employed approach has been further validated by comparison with the experimental UV–vis absorption spectrum of PbI2 in GBL solvent. A comparison with other solvents, commonly employed in the perovskite synthesis, such as N,N-dimethylformamide (DMF) and dimethyl sulfoxide (DMSO) is also reported. The methodology developed in this work can be reasonably extended to the investigation of similar systems.</p><h2>Other Information</h2><p dir="ltr">Published in: The Journal of Physical Chemistry Letters<br>License: <a href="https://creativecommons.org/licenses/by/4.0/" target="_blank">https://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1021/acs.jpclett.0c01890" target="_blank">https://dx.doi.org/10.1021/acs.jpclett.0c01890</a></p>2020-07-09T03:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.1021/acs.jpclett.0c01890https://figshare.com/articles/journal_contribution/Structural_and_Optical_Properties_of_Solvated_PbI_sub_2_sub_in_-Butyrolactone_Insight_into_the_Solution_Chemistry_of_Lead_Halide_Perovskite_Precursors/25808725CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/258087252020-07-09T03:00:00Z |
| spellingShingle | Structural and Optical Properties of Solvated PbI<sub>2</sub> in γ-Butyrolactone: Insight into the Solution Chemistry of Lead Halide Perovskite Precursors Eros Radicchi (3757978) Chemical sciences Theoretical and computational chemistry Engineering Materials engineering Lead-halide perovskites Optoelectronic properties Solution synthesis Thin film deposition Solvent engineering Power conversion efficiency Perovskite morphology |
| status_str | publishedVersion |
| title | Structural and Optical Properties of Solvated PbI<sub>2</sub> in γ-Butyrolactone: Insight into the Solution Chemistry of Lead Halide Perovskite Precursors |
| title_full | Structural and Optical Properties of Solvated PbI<sub>2</sub> in γ-Butyrolactone: Insight into the Solution Chemistry of Lead Halide Perovskite Precursors |
| title_fullStr | Structural and Optical Properties of Solvated PbI<sub>2</sub> in γ-Butyrolactone: Insight into the Solution Chemistry of Lead Halide Perovskite Precursors |
| title_full_unstemmed | Structural and Optical Properties of Solvated PbI<sub>2</sub> in γ-Butyrolactone: Insight into the Solution Chemistry of Lead Halide Perovskite Precursors |
| title_short | Structural and Optical Properties of Solvated PbI<sub>2</sub> in γ-Butyrolactone: Insight into the Solution Chemistry of Lead Halide Perovskite Precursors |
| title_sort | Structural and Optical Properties of Solvated PbI<sub>2</sub> in γ-Butyrolactone: Insight into the Solution Chemistry of Lead Halide Perovskite Precursors |
| topic | Chemical sciences Theoretical and computational chemistry Engineering Materials engineering Lead-halide perovskites Optoelectronic properties Solution synthesis Thin film deposition Solvent engineering Power conversion efficiency Perovskite morphology |