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At least 19 records

Understanding the Effect of Lead Iodide Excess on the Performance of Methylammonium Lead Iodide Perovskite Solar Cells

The presence of unreacted lead iodide in organic-inorganic lead halide perovskite solar cells is widely correlated with an increase in power conversion efficiency. We investigate the mechanism for this increase by identifying the role of surfaces and interfaces present between methylammonium lead iodide perovskite films and excess lead iodide. We show how type I and II band alignments arising under different conditions result in either passivation of surface defects or hole injection. Through first-principles simulations of solid-solid interfaces, we find that lead iodide captures holes from methylammonium lead iodide and modulates the formation of defects in the perovskite, affecting recombination. Using surface-sensitive optical spectroscopy techniques, such as transient reflectance and time-resolved photoluminescence, we show how excess lead iodide affects the diffusion and surface recombination velocity of charge carriers in methylammonium lead iodide films. Our coupled experimental and theoretical results elucidate the role of excess lead iodide in perovskite solar cells.

14 SOLAR ENERGY↗

Potassium iodide cluster based superhalogens and superalkalis: Theoretical calculations and experimental confirmation

We studied a series of potassium-iodide clusters with formulas of (KI)nI- and (KI)nK+ (n = 1-3) by quantum chemical calculations. The calculated vertical detachment energies (VDEs) of (KI)nI- clusters are all higher than those of halogen anions, and thus can be classified as superhalogen anions; while the calculated vertical electron affinities (VEAs) of (KI)nK+ clusters are all lower than those of alkali metal cations, and thus they can be recognized as superalkali cations. Our calculated VEA for (KI)K+, i.e., K2I+, agrees well with the previously measured value by thermal ionization mass spectrometry. We confirmed the theoretical predictions by measuring the negative ion photoelectron (NIPE) spectra of (KI)nI- anions, from which the measured VDEs are found to be in good agreement with the theoretically calculated values. In addition, we also explored the possibility of supersalts formed by these superhalogen anions and superalkali cations, for example, K3I3 can be regarded as a supersalt formed by K2I+ and KI2– subunits.

potassium-iodide clusters, superhalogen, superalka↗

Ferroelastic Hysteresis in Thin Films of Methylammonium Lead Iodide

Mechanical strain can modify the structural and electronic properties of methylammonium lead iodide MAPbI 3 . The consequences of ferroelastic hysteresis, which involves the retention of structural memory upon cycles of deformation, are reported for polycrystalline thin films of MAPbI 3 . Repeatedly bent films were examined using grazing incidence wide-angle X-ray scattering (GIWAXS) to quantitatively characterize the strains and proportions of twin domains. Approximate locations for the coercive stress and saturation on the ferroelastic stress–strain curve are identified, and changes to the stress–strain curve with cyclic strain are characterized. Notably, an external stress source, such as thermal stress from the substrate or a roll-to-roll printing setup, must apply at least |50| MPa to modify the proportions of different twins. The presence of specific twin domains is found to correlate to previously reported strain and defect heterogeneity in MAPbI 3 films. Domains from differently strained twin sets interact with each other. Long-term stability testing reveals that the domain walls are highly immobile over extended periods. Nucleation of new domain walls occurs for specific mechanical strains and correlates closely with degradation. Furthermore, these results help to explain the behavior of ion migration, degradation rate, and photoluminescence in thin films under compressive and tensile strain.

Defects↗

Synthesis of Cp* Terphenylamido U(III) Iodide Complexes with a Substitutable Iodide Position to Generate Terminal U(III)–(κ 3 -BH 4 ) Complexes

Reaction of Cp*UI 2 (THF) 3 (Cp* = pentamethylcyclopentadienide; THF = tetrahydrofuran) with Na R3 TerNH ( R3 Ter = 2,6(2,4,6-R 3 C 6 H 2 ) 2 C 6 H 3 ; R = Me, Et, iPr) gave the U(III) monoiodide complexes Cp*( R3 TerNH)UI (R = Me, 1-Me; R = Et, 2-Et; R = iPr, 3-iPr). These complexes contain a functionalizable iodide position which reacts favorably with NaBH4 to give the κ 3 -borohydride complexes Cp*( R3 TerNH)U(H 3 BH) (R = Me, 4-Me; R = Et, 5-Et; R = iPr, 6-iPr). All compounds were experimentally characterized by SC-XRD, 1 H and 11 B NMR spectroscopy as well as UV–vis–NIR and FTIR analyses. DFT calculations corroborate the experimental findings, confirming the 5f 3 U(III) configuration across the entire series and revealing an increased U 5f orbital contribution in the borohydride derivatives. All compounds exhibit small but non-negligible U(III)–(η 6 -arene) δ-back-bonding interactions arising from the unpaired 5f electrons. Calculated steric parameters show progressively greater shielding of the U(III) center with increasing bulk of the terphenyl substituents from Me to iPr.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Organic Iodide Sorption from Dilute Gas Streams

Reprocessing used nuclear fuel releases volatile radionuclides, including 129 iodine (I), into the off-gas of a processing plant. Volatile radioiodine could be present in several forms, depending on the chemistry of the process used and the off-gas stream. Inorganic I 2 is expected to be the predominant I species in the dissolver off-gas (DOG), with minor organic iodides present. The bulk of the I is expected to volatilize into the DOG in parts-per-million-level (ppm) concentrations. In contrast, in the vessel off-gas (VOG), most of the volatile I is expected to be found as organic iodides, such as CH 3 I, C 4 H 9 I, and C 12 H 25 I. These species are expected to be present in parts-per-billion-level (ppb) concentrations but require abatement, even at low expected concentrations, to meet regulatory emissions limits in the United States. Historically, studies of I abatement by Ag-functionalized sorbents have focused on inorganic I in the DOG, but in the last few years, more research attention has been given to organic iodides, especially longer chain species, such as C 4 H 9 I, and C 12 H 25 I. This report has three main goals: (1) to present new data generated at Oak Ridge National Laboratory (ORNL) in FY21 on the sorption behavior of organic iodides on AgZ, (2) to summarize and synthesize organic iodide data produced by ORNL and Idaho National Laboratory (INL) over the last 4 years to answer questions on organic iodides behavior outlined in the 2018 joint test plan (Jubin et al. 2018), and (3) to propose a VOG abatement system design that can provide the capture efficiencies required to meet I emission limits. The 2021 ORNL experimental campaign tested the effects of organic iodide speciation and concentration in the off-gas, superficial velocity of the off-gas, and effects of aging on AgZ sorbent capacity. These studies found that the sorption rate of organic iodides by AgZ depends on the hydrocarbon chain length and the concentration in the off-gas. Higher molecular weight organic iodides adsorb to AgZ more slowly than I. At a concentration of 50 ppm concentration in the off-gas, CH 3 I loads 8% slower, C 4 H 9 I loads 20% slower, and C 12 H 25 I loads 40% slower than I. The lowest concentration loading rates calculated were in 5 ppm organic iodide gas streams in which AgZ gained on average 0.14 mg I/g sorbent/hour in the bench scale test system. Thus, longer sorbent beds might be needed to accommodate slower loading rates onto AgZ in lower concentration gas streams. Although sorption rate varies as a function of hydrocarbon chain length, the saturation concentration of the sorbent for these I-bearing species does not vary. Aging AgZ in a humid air stream for 9 months drops the overall sorbent capacity by ~35% for CH 3 I, ~50% for C 4 H 9 I, and ~40% for C 12 H 25 I. This results in a saturation capacity between 35 and 70 mg I/g sorbent for the aged AgZ. In conjunction with recent data produced by INL, these data are used to estimate the mass transfer zone (MTZ) and decontamination factor (DF) for sorbent beds of AgZ. Sorption tests performed with iodide gas concentrations of about 1 ppm and higher at a superficial gas velocity of 10 m/min, indicate that MTZ depths for these conditions tend to range between about 8-20 cm. Tests performed at lower concentrations between 50-90 ppb and at gas superficial velocities of 1, 10, and 20 m/min indicate that the MTZ depth increases with increasing superficial gas velocity. The 20 m/min test indicates that the MTZ for those conditions was at least 22 cm, and doubling the superficial gas velocity from 10 to 20 m/min could roughly double or triple the MTZ depth. Doubling and tripling the bounding MTZ depth of 20 cm for the body of MTZ estimates made at with 10 m/min superficial velocity would extend the MTZ for a superficial velocity of 20 m/min to 40-60 cm. This bounding limit applies to all of the organic iodides that have been tested. These results also indicate that the sorption rate-limiting step is not sensitive to the superficial gas velocity; otherwise the MTZ depth would not have increased approximately in proportion to the increase in the gas superficial velocity. This further suggests that the rate limiting step is not associated with mass transfer of the sorbate to the sorbent surface, or mass transfer of the reaction byproducts from the sorbent surface, but is associated with sorption or chemical reactions on the sorbent surface or in sorbent pores. Deep bed testing at INL has established DFs of >2,000 for I, CH 3 I, and C 4 H 9 I under a range of conditions (Soelberg et al. 2021, Bruffey et al. 2019). DF does not seem to be affected by the concentration of the organic iodide in the gas stream over the range of 1 to 50 ppm. Thus, if the MTZ is accommodated in sorbent bed design for the DOG and VOG, then regulatory DFs will be met. To meet the third objective outlined in this report, these experimental data were used to update an engineering evaluation of the VOG first completed in 2016. The updated VOG design can be found in an accompanying document (Welty et al., 2021; INL- LTD-21-64587). This report finds that the VOG will decrease in both size and complexity, relative to previous designs, and will still meet regulatory requirements for all iodine forms.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Direct Observation of Bandgap Oscillations Induced by Optical Phonons in Hybrid Lead Iodi.de Perovskites

Hybrid organic-inorganic perovskites such as methylammonium lead iodide have emerged as promising semiconductors for energy-relevant applications. The interactions between charge carriers and lattice vibrations, giving rise to polarons, have been invoked to explain some of their extraordinary optoelectronic properties. Here, time-resolved optical spectroscopy is performed, with off-resonant pumping and electronic probing, to examine several representative lead iodide perovskites. The temporal oscillations of electronic bandgaps induced by coherent lattice vibrations are reported, which is attributed to antiphase octahedral rotations that dominate in the examined 3D and 2D hybrid perovskites. The off-resonant pumping scheme permits a simplified observation of changes in the bandgap owing to the A(g) vibrational mode, which is qualitatively different from vibrational modes of other symmetries and without increased complexity of photogenerated electronic charges. The work demonstrates a strong correlation between the lead-iodide octahedral framework and electronic transitions, and provides further insights into the manipulation of coherent optical phonons and related properties in hybrid perovskites on ultrafast timescales.

coherent optical phonons↗

Iodide manipulation using zinc additives for efficient perovskite solar minimodules

Abstract Interstitial iodides are the most critical type of defects in perovskite solar cells that limits efficiency and stability. They can be generated during solution, film, and device processing, further accelerating degradation. Herein, we find that introducing a small amount of a zinc salt- zinc trifluoromethane sulfonate (Zn(OOSCF 3 ) 2 ) in the perovskite solution can control the iodide defects in resultant perovskites ink and films. CF 3 SOO ̶ vigorously suppresses molecular iodine formation in the perovskites by reducing it to iodide. At the same time, zinc cations can precipitate excess iodide by forming a Zn-Amine complex so that the iodide interstitials in the resultant perovskite films can be suppressed. The perovskite films using these additives show improved photoluminescence quantum efficiency and reduce deep trap density, despite zinc cations reducing the perovskite grain size and iodide interstitials. The zinc additives facilitate the formation of more uniform perovskite films on large-area substrates (78-108 cm 2 ) in the blade-coating process. Fabricated minimodules show power conversion efficiencies of 19.60% and 19.21% with aperture areas of 84 and 108 cm 2 , respectively, as certified by National Renewable Energy Laboratory (NREL), the highest efficiency certified for minimodules of these sizes.

14 SOLAR ENERGY↗

Novel method of recycling perovskite solar cells using iodide solutions

A novel recycling method utilizing aqueous iodide solutions has shown promise at selectively dissolving lead perovskite and preserving the glass substrate of lead perovskite solar cells (PSCs). Perovskite compounds are notorious for degrading upon contact with moisture into lead iodide which can be capitalized upon for recycling. When iodide ions reach a critical concentration in aqueous solutions, the solubility of lead iodide begins to rapidly increase as several complex ions are formed. Iodide solutions selectively interact with the perovskite material which dissolves from the edge inwards, allowing for exfoliation of the back contact and retention of the glass substrate and electron transport layer. PbI 2 solubility studies using KI, HI, and NH 4 I were conducted to determine an effective iodide source to develop a scalable recycling process. Further, retaining the coated glass substrate intact preserves the possibility to manufacture new solar cells from the same materials, by also omitting the use of organic solvents the costs as well as the human and environmental hazards of recycling PSCs can be minimized.

14 SOLAR ENERGY↗

Iodide Double Perovskites and the Limits of their Structural Stability

AbstractWhile halide double perovskites A2M(I)M(III)X6 have attracted significant attention, examples involving iodides are rare. We examine the limits of the structural stability of iodide double perovskites, presenting the synthesis and single‐crystal structures of Cs2NaScI6 and Cs2NaYI6. Bypassing the common expectation that iodides have small band gaps, these compounds display optical gaps of 3.10 eV [M(III) = Sc] and 3.65 eV [M(III) = Y]. Cs2NaScI6 is the only iodide double perovskite to exhibit a cubic crystal structure at room temperature. Density functional theory‐based electronic structure calculations help understand the role of competing Cs3M(III)2I9 (3 : 2 : 9) phases and provide possible reasons for why iodide double perovskites based around In(III), Sb(III) and Bi(III) cations have proved elusive. We confirm design rules for halide double perovskites based around concepts of the tolerance factor and the radius ratio of the smaller, trivalent ion, but also point to situations such as what is observed for Cs2NaScI6 where a double perovskite can be trapped in a metastable structure.

Mulligan, Anya S.↗

Structure and Stability of the Iodide Elpasolite, Cs 2 AgBiI 6

Iodide elpasolites (or double perovskites, A 2 B'B"I 6 , B' = M + , B" = M 3+ ) are predicted to be promising alternatives to lead-based perovskite semiconductors for photovoltaic and optoelectronic applications, but no iodide elpasolite has ever been definitively prepared or structurally characterized. Iodide elpasolites are widely predicted to be unstable due to favorable decomposition to the competing A 3 B 2 I 9 (B = M 3+ ) phase. Here, we report the results of synchrotron XRD and X-ray total scattering measurements on putative Cs 2 AgBiI 6 nanocrystals made via anion exchange from parent Cs 2 AgBiBr 6 nanocrystals. Rietveld refinement of XRD and PDF data shows that these nanocrystals indeed exhibit a tetragonal ($I$$\overline{4}$$m$) elpasolite structure, making them the first example of a structurally characterized iodide elpasolite. In conclusion, a series of experiments probing structural relaxation and the effects of surface ligation or grain size all point to the critical role of surface free energy in stabilizing the iodide elpasolite phase in these nanocrystals.

36 MATERIALS SCIENCE↗

Cryogenic “Iodide-Tagging” Photoelectron Spectroscopy: A Sensitive Probe for Specific Binding Sites of Amino Acids

This work showcases cryogenic and temperature-dependent “iodide-tagging” photoelectron spectroscopy to probe specific binding sites of amino acids using the glycine-iodide complex (Gly?I-) as a case study. Multiple Gly?I- isomers were generated from ambient electrospray ionization and kinetically isolated in a cryogenic ion trap. These structures were characterized with temperature-dependent “iodide-tagging” negative ion photoelectron spectroscopy (NIPES) where iodide was used as the “messenger” to interpret electronic energetics and structural information of various Gly?I- isomers. Accompanied by theoretical computations and Franck-Condon simulations, a total of five cluster structures have been identified along with their various binding motifs. This work demonstrates that “iodide-tagging” NIPES is a powerful general means for probing specific binding interactions in biological molecules of interest.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Observation of Conformational Simplification upon N-methylation on Amino Acid Iodide Clusters

This work reports a surprising observation that methylation of glycine-iodide cluster leads to less conformations and spectroscopic simplicity. We used cryogenic “iodide-tagging” negative ion photoelectron spectroscopy (NIPES) to probe specific binding sites of three N-methylated glycine derivatives, i.e., N-methylglycine (sarcosine, Sar), N,N-dimethylglycine (Dmg), and N,N,N-trimethylglycine (glycine betaine, Bet). NIPES reveals a progressive spectral simplification of the iodide clusters with increasing methylation due to the presence of fewer contributing structures, a reduction in the number of NH and OH hydrogen bond donating sites, and an increase in the basicity of the amine. Low energy conformers and tautomers of each cluster are computationally identified, and those observed in the experiments are assigned based on excellent agreement between the NIPE spectra and theoretical simulations. Clusters with zwitterionic structures for Gly, Sar, and Dmg are found to be less stable than their canonical forms and do not contribute to the observed spectra. This work demonstrates the power of “iodide-tagging” NIPES in probing conformational and tautomeric structures of amino acid-iodide clusters and provides a molecular level understanding on the effect of methyl substitution on the active binding sites of amino acids.

Cao, Wenjin↗

Unveiling the Role of Lithium Iodide in Stabilizing Solid Interfaces in All-Solid-State Li Metal Batteries

A critical challenge in all-solid-state lithium metal batteries (ASSLMBs) is achieving a stable interface between the lithium metal anode and the solid electrolyte. Leveraging its success in Li/I 2 batteries, lithium iodide has garnered significant attentions for its potential to enhance interfacial stability and overall cell performance in ASSLMBs. Here, we elucidate the role of lithium iodide in stabilizing the solid interface in all-solid-state Li metal batteries with a Li argyrodite electrolyte, particularly focusing on its influence on lithium deposition behavior and interfacial evolution. Through in situ optical imaging, we demonstrate more uniform lithium deposition on an iodide-contained argyrodite electrolyte compared to a chloride-based counterpart. Complementary density functional theory calculations attribute improved lithium plating behavior to the enhanced lithiophilicity and better ionic conductivity of lithium iodide at the solid interface, effectively reducing localized current density. In conclusion, these findings provide useful insights into the mechanisms through which lithium iodide enhances the interfacial stability in ASSLMBs.

Anions↗