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Part 1: Document Description
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Citation |
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Title: |
Replication Data for: Heavy Water Additive in Formamidinium: A Novel Approach to Enhance Perovskite Solar Cell Efficiency |
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Identification Number: |
doi:10.21979/N9/31GZP9 |
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Distributor: |
DR-NTU (Data) |
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Date of Distribution: |
2020-05-01 |
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Version: |
1 |
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Bibliographic Citation: |
Ankur, Solanki; Mohammad Mahdi Tavakoli; Qiang Xu; Sai S.H. Dintakurti; Swee Sien Lim; Anirban Bagui; John V. Hanna; Jing Kong; Sum, Tze Chien, 2020, "Replication Data for: Heavy Water Additive in Formamidinium: A Novel Approach to Enhance Perovskite Solar Cell Efficiency", https://doi.org/10.21979/N9/31GZP9, DR-NTU (Data), V1 |
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Citation |
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Title: |
Replication Data for: Heavy Water Additive in Formamidinium: A Novel Approach to Enhance Perovskite Solar Cell Efficiency |
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Identification Number: |
doi:10.21979/N9/31GZP9 |
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Authoring Entity: |
Ankur, Solanki (Nanyang Technological University) |
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Mohammad Mahdi Tavakoli (Massachusetts Institute of Technology) |
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Qiang Xu (Nanyang Technological University) |
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Sai S.H. Dintakurti (Nanyang Technological University) |
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Swee Sien Lim (Nanyang Technological University) |
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Anirban Bagui (Indian Institute of Engineering Science and Technology) |
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John V. Hanna (The University of Warwick) |
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Jing Kong (Massachusetts Institute of Technology) |
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Sum, Tze Chien (Nanyang Technological University) |
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Date of Production: |
2010-04-30 |
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Software used in Production: |
Origin |
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Software used in Production: |
Excel |
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Software used in Production: |
Mestrenova |
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Grant Number: |
start-up grant M4080514 |
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Grant Number: |
M4082176 |
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Grant Number: |
AcRF Tier 1 grant RG173/16 |
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Grant Number: |
AcRF Tier 2 grant MOE2015-T2-2-015 |
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Grant Number: |
AcRF Tier 2 grant MOE2016-T2-1-034 |
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Grant Number: |
Competitive Research Programme NRF CRP14-2014-03 |
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Grant Number: |
NRF-NRFI-2018-04 |
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Grant Number: |
DST/INSPIRE/04/2017/000087 |
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Distributor: |
DR-NTU (Data) |
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Access Authority: |
Ankur, Solanki |
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Depositor: |
Ankur, Solanki |
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Date of Deposit: |
2020-04-29 |
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Holdings Information: |
https://doi.org/10.21979/N9/31GZP9 |
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Study Scope |
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Keywords: |
Physics, Physics, Perovskite Solar Cells, Heavy Water, Recombination |
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Abstract: |
Heavy water or deuterium oxide (D2O) comprises of deuterium, a hydrogen isotope twice the mass of hydrogen. Contrary to the disadvantages of deuterated perovskites, such as shorter recombination lifetimes and lower/invariant efficiencies, we herein divulge the serendipitous effect of D2O as a beneficial solvent additive for enhancing the power conversion efficiency (PCE) of triple-A cation (cesium (Cs)/methylammonium (MA)/formaminidium (FA)) perovskite solar cells from approximately 19.2% (reference) to 20.8% (using 1 vol% D2O) with higher stability. Ultrafast optical spectroscopy confirms trap states passivation increased carrier recombination lifetimes and enhanced charge carrier diffusion lengths in our deuterated samples. Fourier transform infrared spectroscopy and solid-state nuclear magnetic resonance (NMR) spectroscopy validate the N-H2 group as the preferential isotope exchange site. Furthermore, NMR results reveal the induced alteration of the FA to MA ratio due to deuteration causes a widespread alteration to several dynamic processes that influence the photo-physical properties. First-principles density functional theory calculations reveal a decrease in PbI6 phonon frequencies in the deuterated perovskite lattice. This stabilizes the PbI6 structures and weakens the electron-LO phonon (Fröhlich) coupling, yielding higher electron mobility. Importantly, our findings demonstrate that selective isotope exchange potentially opens new opportunities for tuning perovskite optoelectronic properties. |
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Kind of Data: |
Experimental and Simulation |
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Methodology and Processing |
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Sources Statement |
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Data Access |
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Other Study Description Materials |
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Related Publications |
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Citation |
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Identification Number: |
10.1002/adma.201907864 |
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Bibliographic Citation: |
Solanki, A., Mohammad Mahdi Tavakoli, Xu, Q., Dintakurti, S. S. H., Lim, S. S., Bagui, A., . . . Sum, T. C. (2020). Heavy water additive in formamidinium : a novel approach to enhance perovskite solar cell efficiency. Advanced Materials, 32(23), 1907864- |
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Citation |
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Identification Number: |
10356/142362 |
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Bibliographic Citation: |
Solanki, A., Mohammad Mahdi Tavakoli, Xu, Q., Dintakurti, S. S. H., Lim, S. S., Bagui, A., . . . Sum, T. C. (2020). Heavy water additive in formamidinium : a novel approach to enhance perovskite solar cell efficiency. Advanced Materials, 32(23), 1907864- |
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Label: |
Fig 1.rar |
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Text: |
(b) J-V curves of the PSCs without (reference) and with 1 vol% H2O or 1 vol% D2O. Inset graph shows the MPP of the corresponding PSCs for the J-V curves of other devices). (c) EQE spectra of the champion devices. (d) Statistical spread of the PCEs for the reference and devices with different D2O concentrations and 1 vol% H2O. (e) Statistical spread of the HI. (f) Shelf-life stability test for the reference, 1 vol% H2O and 1 vol% D2O devices, respectively. The devices were stored in a glovebox without encapsulation. |
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Notes: |
application/x-rar-compressed |
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Fig 2.rar |
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Photoluminescence properties of films prepared with added 0% (reference), 1%, 4% D2O and 1% H2O by vol. in perovskite solution. The symbols denote the experimental data while the solid lines are model fits. (a) PL lifetimes of perovskite samples: control (0%; red square), 1 vol% (blue circle), 4 vol% (magenta triangle) D2O and 1% H2O (purple triangle) concentration. (b) Steady-state PL measurements, (c) Photoexcited carrier density as a function of PL intensity, (d) graphical representation of hole and electron diffusion lengths for 0, 1%, 4% D2O and 1% H2O by vol. See figure S6 in SI for the PL quenching with PTAA and PCBM layer. |
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Notes: |
application/x-rar-compressed |
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Label: |
Fig 3.rar |
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(a) Fourier Transform Infrared (FTIR) spectra of perovskite prepared with 0% (reference), 1% D2O added solutions. The appearance of a new vibrational band between 2337 cm-1 to 2360 cm-1, shows the presence of deuterium. Measured multinuclear MAS NMR data showing, (b) 2H MAS NMR spectra which highlight the specific sites within the system that are susceptible to deuteration, (c) 1H MAS NMR spectra of the reference and deuterated samples showing the intensity variations and multiple methyl environments evolving with deuteration. The intensities have been normalized with respect to C-H peak of FA as it is not deuterated (d) a graphical representation of the evolution of 1H resonance intensities with increasing deuteration, (e) 13C CPMAS NMR data of the reference and deuterated samples showing multiple methyl environments due to the presence of various anions and cations, and the disappearance of these resonances upon deuteration due to the different dynamics introduced by this process |
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Notes: |
application/x-rar-compressed |
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Fig 4.rar |
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Calculated phonon dispersion curves of cubic CH(NH2)2PbI3 and CH(ND2)2PbI3PbI3, where D is the deuterium atom. (a) and (b) represents the phonon dispersion without considering Van der Waals forces in calculations while (c) and (d) represents the phonon with Van der Waals forces included in the calculations. (e) the calculated IR spectra of cubic CH(NH2)2PbI3 and CH(ND2)2PbI3 with the density functional perturbation theory (DFPT) approach. |
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Notes: |
application/x-rar-compressed |
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Label: |
SI.rar |
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Text: |
Supporting |
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Notes: |
application/x-rar-compressed |