Publications
559 results found
Morita K, Golomb MJ, Rivera M, et al., 2023, Models of Polaron Transport in Inorganic and Hybrid Organic-Inorganic Titanium Oxides, CHEMISTRY OF MATERIALS, Vol: 35, Pages: 3652-3659, ISSN: 0897-4756
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- Citations: 1
Tolborg K, Walsh A, 2023, Exploring the High-Temperature Stabilization of Cubic Zirconia from Anharmonic Lattice Dynamics, CRYSTAL GROWTH & DESIGN, Vol: 23, Pages: 3314-3319, ISSN: 1528-7483
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- Citations: 1
Golomb MJ, Tolborg K, Calbo J, et al., 2023, Role of Counterions in the Structural Stabilisation of Redox-Active Metal-Organic Frameworks, CHEMISTRY-A EUROPEAN JOURNAL, Vol: 29, ISSN: 0947-6539
Mosquera-Lois I, Kavanagh SR, Walsh A, et al., 2023, Identifying the ground state structures of point defects in solids, NPJ COMPUTATIONAL MATERIALS, Vol: 9
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- Citations: 12
Twyman NM, Walsh A, Buonassisi T, 2023, Reply to Comment on "Environmental Stability of Crystals: A Greedy Screening", CHEMISTRY OF MATERIALS, Vol: 35, Pages: 804-804, ISSN: 0897-4756
Zhang H, Debroye E, Vina-Bausa B, et al., 2023, Stable Mott Polaron State Limits the Charge Density in Lead Halide Perovskites, ACS ENERGY LETTERS, Vol: 8, Pages: 420-428, ISSN: 2380-8195
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- Citations: 1
Woo YW, Li Z, Jung Y-K, et al., 2023, Inhomogeneous Defect Distribution in Mixed- Polytype Metal Halide Perovskites, ACS ENERGY LETTERS, Vol: 8, Pages: 356-360, ISSN: 2380-8195
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- Citations: 2
Shin SJ, Gittins JW, Balhatchet CJ, et al., 2023, Metal–Organic Framework Supercapacitors: Challenges and Opportunities, Advanced Functional Materials, ISSN: 1616-301X
Supercapacitors offer superior energy storage capabilities than traditional capacitors, making them useful for applications such as electric vehicles and rapid large-scale energy storage. The energy storage performance of these devices relies on electrical double-layer capacitance and/or pseudocapacitance from rapid reversible redox reactions. Metal–organic frameworks (MOFs) have recently emerged as a new class of electrode materials with promising supercapacitor performances and capacitances that exceed those of traditional materials. However, the comparison of the supercapacitor performance of a porous carbon and a state-of-the-art MOF highlights a number of challenges for MOF supercapacitors, including low potential windows, limited cycle lifetimes, and poor rate performances. It is proposed that the well-defined and tuneable chemical structures of MOFs present a number of avenues for improving supercapacitor performance. Recent experimental and theoretical work on charging mechanisms in MOF-based supercapacitors is also discussed, and it is found that there is a need for more studies that elucidate the charge storage and degradation mechanisms. Ultimately, a deeper understanding will lead to design principles for realizing improved supercapacitor energy storage devices.
Steele JA, Braeckevelt T, Prakasam V, et al., 2022, An embedded interfacial network stabilizes inorganic CsPbI3 perovskite thin films, NATURE COMMUNICATIONS, Vol: 13
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- Citations: 5
Mosquera-Lois I, Kavanagh SR, Walsh A, et al., 2022, ShakeNBreak: Navigating the defect configurationallandscape, Journal of Open Source Software, Vol: 7, Pages: 4817-4817
Kavanagh SR, Savory CN, Liga SM, et al., 2022, Frenkel Excitons in Vacancy-Ordered Titanium Halide Perovskites (Cs<sub>2</sub>TiX<sub>6</sub>), JOURNAL OF PHYSICAL CHEMISTRY LETTERS, ISSN: 1948-7185
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- Citations: 14
Simenas M, Balciunas S, Gagor A, et al., 2022, Mixology of MA1-XEAXPbI3 Hybrid Perovskites: Phase Transitions, Cation Dynamics, and Photoluminescence, CHEMISTRY OF MATERIALS, Vol: 34, Pages: 10104-10112, ISSN: 0897-4756
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- Citations: 3
Agbenyeke R, Andreasen JW, Benhaddou N, et al., 2022, Materials design and bonding: general discussion, FARADAY DISCUSSIONS, Vol: 239, Pages: 375-404, ISSN: 1359-6640
Andreasen JW, Breternitz J, Baer M, et al., 2022, Bulk and surface characterisation techniques of solar absorbers: general discussion, FARADAY DISCUSSIONS, Vol: 239, Pages: 180-201, ISSN: 1359-6640
Andreasen JW, Arca E, Bowers JW, et al., 2022, Novel chalcogenides, pnictides and defect-tolerant semiconductors: general discussion, FARADAY DISCUSSIONS, Vol: 239, Pages: 287-316, ISSN: 1359-6640
Walsh A, 2022, Concluding remarks: emerging inorganic materials in thin-film photovoltaics, FARADAY DISCUSSIONS, Vol: 239, Pages: 405-412, ISSN: 1359-6640
Kavanagh SR, Scanlon DO, Walsh A, et al., 2022, Impact of metastable defect structures on carrier recombination in solar cells, FARADAY DISCUSSIONS, Vol: 239, Pages: 339-356, ISSN: 1359-6640
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- Citations: 8
Tolborg K, Klarbring J, Ganose AM, et al., 2022, Free energy predictions for crystal stability and synthesisability, Digital Discovery, Vol: 1, Pages: 586-595
What is the likelihood that a hypothetical material—the combination of a composition and crystal structure—can be formed? Underpinning the reliability of predictions for local or global crystal stability is the choice of thermodynamic potential. Here, we discuss recent advances in free energy descriptions for crystals including both harmonic and anharmonic phonon contributions to the vibrational entropy. We critically discuss some of the techniques and descriptors, including data-driven machine learning approaches, being developed to assess the stability and synthesisability of solids. Avenues are highlighted that deserve further attention including thermodynamic and kinetic factors that govern the accessibility of metastable structures away from equilibrium.
Jung Y-K, Abdulla M, Friend RH, et al., 2022, Pressure-induced non-radiative losses in halide perovskite light-emitting diodes, JOURNAL OF MATERIALS CHEMISTRY C, Vol: 10, Pages: 12560-12568, ISSN: 2050-7526
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- Citations: 5
Wang X, Ganose AM, Kavanagh SR, et al., 2022, Band versus Polaron: Charge Transport in Antimony Chalcogenides, ACS ENERGY LETTERS, Vol: 7, Pages: 2954-2960, ISSN: 2380-8195
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- Citations: 7
Huang Y-T, Kavanagh S, Righetto M, et al., 2022, Strong absorption and ultrafast localisation in NaBiS2 nanocrystals with slow charge-carrier recombination, Nature Communications, Vol: 13, ISSN: 2041-1723
I-V-VI2 ternary chalcogenides are gaining attention as earth-abundant, nontoxic, and air-stable absorbers for photovoltaic applications. However, the semiconductors explored thus far have slow absorption onsets, and their charge-carrier transport is not well understood yet. Herein, we investigate cation-disordered NaBiS2 nanocrystals, which have a steep absorption onset, with absorption coefficients reaching >105 cm-1 just above its pseudo-direct bandgap of 1.4 eV. Surprisingly, we also observe an ultrafast (at picosecond-time scale) photoconductivity decay and long-lived charge-carrier population persisting for over one microsecond in NaBiS2 nanocrystals. These unusual features arise because of the localised, non-bonding S p character of the upper valence band, which leads to a high density of electronic states at the band edges, ultrafast localisation of spatially-separated electrons and holes, as well as the slow decay of trapped holes. This work reveals the critical role of cation disorder in these systems on both absorption characteristics and charge-carrier kinetics.
Ganose A, Scanlon D, Walsh A, et al., 2022, The defect challenge of wide-bandgap semiconductors for photovoltaics and beyond, Nature Communications, Vol: 13, ISSN: 2041-1723
The optoelectronic performance of wide-bandgap semiconductors often cannot compete with that of their defect-tolerant small-bandgap counterpart. Here, the authors outline three main challenges to overcome for mitigating the impact of defects in wide-bandgap semiconductors.
Squires AG, Davies DW, Kim S, et al., 2022, Low electronic conductivity of Li7La3Zr2O12 solid electrolytes from first principles, Physical Review Materials, Vol: 6, Pages: 1-12, ISSN: 2475-9953
Lithium-rich garnets such as Li7La3Zr2O12 (LLZO) are promising solid electrolytes with potential application in all-solid-state batteries that use lithium-metal anodes. The practical use of garnet electrolytes is limited by pervasive lithium-dendrite growth, which leads to short-circuiting and cell failure. One proposed mechanism of lithium-dendrite growth is the direct reduction of lithium ions to lithium metal within the electrolyte, and lithium garnets have been suggested to be particularly susceptible to this dendrite-growth mechanism due to high electronic conductivities relative to other solid electrolytes. The electronic conductivities of LLZO and other lithium-garnet solid electrolytes, however, are not yet well characterized. Here, we present a general scheme for calculating the intrinsic electronic conductivity of a nominally insulating material under variable synthesis conditions from first principles, and apply this to the prototypical lithium-garnet LLZO. Our model predicts that under typical battery operating conditions, electron and hole mobilities are low (<1cm2V−1s−1), and bulk electron and hole carrier concentrations are negligible, irrespective of initial synthesis conditions or dopant levels. These results suggest that the bulk electronic conductivity of LLZO is not sufficiently high to cause bulk lithium-dendrite growth during cell operation, and that any non-negligible electronic conductivity in lithium garnet samples is likely due to extended defects or surface contributions.1
Wang S, Huang M, Wu Y-N, et al., 2022, Effective lifetime of non-equilibrium carriers in semiconductors from non-adiabatic molecular dynamics simulations, NATURE COMPUTATIONAL SCIENCE, Vol: 2, Pages: 486-+
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- Citations: 4
Moriarty A, Morita K, Butler KT, et al., 2022, UnlockNN: Uncertainty quantification for neural networkmodels of chemical systems, Journal of Open Source Software, Vol: 7, Pages: 3700-3700
Morita K, Kumagai Y, Oba F, et al., 2022, Switchable Electric Dipole from Polaron Localization in Dielectric Crystals, PHYSICAL REVIEW LETTERS, Vol: 129, ISSN: 0031-9007
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- Citations: 3
Pastor E, Sachs M, Selim S, et al., 2022, Electronic defects in metal oxide photocatalysts, NATURE REVIEWS MATERIALS, Vol: 7, Pages: 503-521, ISSN: 2058-8437
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- Citations: 68
Liu T, Zhang X, Guan J, et al., 2022, Insight into the Fergusonite-Scheelite Phase Transition of ABO<sub>4</sub>-Type Oxides by Density Functional Theory: A Case Study of the Subtleties of the Ground State of BiVO<sub>4</sub>, CHEMISTRY OF MATERIALS, Vol: 34, Pages: 5334-5343, ISSN: 0897-4756
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- Citations: 4
Huang J, Golomb MJ, Kavanagh SR, et al., 2022, Band gap opening from displacive instabilities in layered covalent-organic frameworks, Journal of Materials Chemistry A, Vol: 10, Pages: 13500-13507, ISSN: 2050-7488
Covalent organic frameworks (COFs) offer a high degree of chemical and structural flexibility. There is a large family of COFs built from 2D sheets that are stacked to form extended crystals. While it has been common to represent the stacking as eclipsed with one repeating layer (“AA”), there is growing evidence that a more diverse range of stacking sequences is accessible. Herein, we report a computational study using density functional theory of layer stacking in two prototypical COFs, Tp-Azo and DAAQ-TFP, which have shown high performance as Li-ion battery electrodes. We find a striking preference for slipped structures with horizontal offsets between layers ranging from 1.7 Å to 3.5 Å in a potential energy minimum that forms a low energy ring. The associated symmetry breaking results in a pronounced change in the underlying electronic structure. A band gap opening of 0.8–1.4 eV is found due to modifications of the underlying valence and conduction band dispersion as explained from changes in the π orbital overlap. The implications for the screening and selection of COF for energy applications are discussed.
Ma S, Jung Y-K, Ahn J, et al., 2022, Elucidating the origin of chiroptical activity in chiral 2D perovskites through nano-confined growth, NATURE COMMUNICATIONS, Vol: 13
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- Citations: 23
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