Twist-induced interlayer charge buildup in a WS2 bilayer revealed by electron Compton scattering and density functional theory (2023)
Journal Article
Talmantaite, A., Xie, Y., Cohen, A., Mohapatra, P., Ismach, A., Mizoguchi, T., …Mendis, B. (2023). Twist-induced interlayer charge buildup in a WS2 bilayer revealed by electron Compton scattering and density functional theory. Physical Review B, 107(23), Article 235424. https://doi.org/10.1103/physrevb.107.235424

Exotic properties emerge from the electronic structure of few-layer transition-metal dichalcogenides (TMDs), such as direct band gaps in monolayers and moiré excitons in twisted bilayers, which are exploited in modern optoelectronic devices and twist... Read More about Twist-induced interlayer charge buildup in a WS2 bilayer revealed by electron Compton scattering and density functional theory.

Azaborine as a Versatile Weak Donor for Thermally Activated Delayed Fluorescence (2023)
Journal Article
Sudhakar, P., Kuila, S., Stavrou, K., Danos, A., Slawin, A. M., Monkman, A., & Zysman-Colman, E. (2023). Azaborine as a Versatile Weak Donor for Thermally Activated Delayed Fluorescence. ACS Applied Materials and Interfaces, 15(21), 25806-25818. https://doi.org/10.1021/acsami.3c05409

Extensive research has been devoted to the development of thermally activated delayed fluorescence emitters, especially those showing pure-blue emission for use in lighting and fullcolor display applications. Towards that goal, herein we report a nov... Read More about Azaborine as a Versatile Weak Donor for Thermally Activated Delayed Fluorescence.

A “Phase Scrambling” Algorithm for Parallel Multislice Simulation of Multiple Phonon and Plasmon Scattering Configurations (2023)
Journal Article
Mendis, B. G. (2023). A “Phase Scrambling” Algorithm for Parallel Multislice Simulation of Multiple Phonon and Plasmon Scattering Configurations. Microscopy and Microanalysis, 29(3), 1111-1123. https://doi.org/10.1093/micmic/ozad052

Multislice simulations of 4D scanning transmission electron microscopy (4D STEM) data are computationally demanding due to the large number of STEM probe positions that must be calculated. For accurate analysis, inelastic scattering from phonons and... Read More about A “Phase Scrambling” Algorithm for Parallel Multislice Simulation of Multiple Phonon and Plasmon Scattering Configurations.

Balanced Energy Gaps as a Key Design Rule for Solution‐Phase Organic Room Temperature Phosphorescence (2023)
Journal Article
Paredis, S., Cardeynaels, T., Kuila, S., Deckers, J., Van Landeghem, M., Vandewal, K., …Maes, W. (2023). Balanced Energy Gaps as a Key Design Rule for Solution‐Phase Organic Room Temperature Phosphorescence. Chemistry - A European Journal, https://doi.org/10.1002/chem.202301369

Metal-free organic emitters that display solution-phase room temperature phosphorescence (sRTP) remain exceedingly rare. Here, we investigate the structural and photophysical properties that support sRTP by comparing a recently reported sRTP compound... Read More about Balanced Energy Gaps as a Key Design Rule for Solution‐Phase Organic Room Temperature Phosphorescence.

Conformational, Host, and Vibrational Effects Giving Rise to Dynamic TADF Behavior in the Through-Space Charge Transfer, Triptycene Bridged Acridine-Triazine Donor Acceptor TADF Molecule TpAT-tFFO (2023)
Journal Article
Miranda-Salinas, H., Rodriguez-Serrano, A., Kaminski, J. M., Dinkelbach, F., Hiromichi, N., Kusakabe, Y., …Monkman, A. P. (2023). Conformational, Host, and Vibrational Effects Giving Rise to Dynamic TADF Behavior in the Through-Space Charge Transfer, Triptycene Bridged Acridine-Triazine Donor Acceptor TADF Molecule TpAT-tFFO. Journal of Physical Chemistry C, 127(18), 8607-8617. https://doi.org/10.1021/acs.jpcc.2c07529

We present a joint experimental and theoretical study of the through-space charge transfer (CT) TADF molecule TpAT-tFFO. The measured fluorescence has a singular Gaussian line shape but two decay components, coming from two distinct molecular CT conf... Read More about Conformational, Host, and Vibrational Effects Giving Rise to Dynamic TADF Behavior in the Through-Space Charge Transfer, Triptycene Bridged Acridine-Triazine Donor Acceptor TADF Molecule TpAT-tFFO.

Electroluminescence of Tetradentate Pt(II) Complexes: O^N^N^O versus C^N^N^O Coordination (2023)
Journal Article
Pander, P., *Gomes Franca, L., Dias, F. B., & Kozhevnikov, V. N. (2023). Electroluminescence of Tetradentate Pt(II) Complexes: O^N^N^O versus C^N^N^O Coordination. Inorganic Chemistry, 62(14), https://doi.org/10.1021/acs.inorgchem.3c00364

Alkylation of one of the phenolic hydroxyl groups in a salen-type tetradentate ligand changes the coordination mode from O^N^N^O to the cyclometallating C^N^N^O type. The ligand was used to synthesize a new cyclometalated luminescent Pt(II) complex 2... Read More about Electroluminescence of Tetradentate Pt(II) Complexes: O^N^N^O versus C^N^N^O Coordination.

Planar aromatic anchors control the electrical conductance of gold|molecule|graphene junctions (2023)
Journal Article
O’Driscoll, L. J., Jay, M., Robinson, B. J., Sadeghi, H., Wang, X., Penhale-Jones, B., …Lambert, C. J. (2023). Planar aromatic anchors control the electrical conductance of gold|molecule|graphene junctions. Nanoscale Advances, 5(8), 2299-2306. https://doi.org/10.1039/d2na00873d

The synthesis of a family of alkanethiol molecules with planar aromatic head groups, designed to anchor molecules effectively to graphene electrodes, is reported. Characterisation of self-assembled monolayers of these molecules on a gold surface via... Read More about Planar aromatic anchors control the electrical conductance of gold|molecule|graphene junctions.

Unexpected Quasi‐Axial Conformer in Thermally Activated Delayed Fluorescence DMAC‐TRZ, Pushing Green OLEDs to Blue (2023)
Journal Article
Stavrou, K., Franca, L. G., Böhmer, T., Duben, L. M., Marian, C. M., & Monkman, A. P. (2023). Unexpected Quasi‐Axial Conformer in Thermally Activated Delayed Fluorescence DMAC‐TRZ, Pushing Green OLEDs to Blue. Advanced Functional Materials, 33(25), Article 2300910. https://doi.org/10.1002/adfm.202300910

Hidden photophysics is elucidated in the very well-known thermally activated delayed fluorescence (TADF) emitter, DMAC-TRZ. A molecule that, based on its structure, is considered not to have more than one structural conformation. However, based on ex... Read More about Unexpected Quasi‐Axial Conformer in Thermally Activated Delayed Fluorescence DMAC‐TRZ, Pushing Green OLEDs to Blue.

Control of Dynamic sp3-C Stereochemistry (2023)
Journal Article
Bismillah, A., Johnson, T., Hussein, B., Turley, A., Saha, P., Wong, H., …McGonigal, P. (2023). Control of Dynamic sp3-C Stereochemistry. Nature Chemistry, 15(5), 615-624. https://doi.org/10.1038/s41557-023-01156-7

Stereogenic sp3-hybridized carbon centres are fundamental building blocks of chiral molecules. Unlike dynamic stereogenic motifs, such as sp3-nitrogen centres or atropisomeric biaryls, sp3-carbon centres are usually fixed, requiring intermolecular re... Read More about Control of Dynamic sp3-C Stereochemistry.

Donor, Acceptor, and Molecular Charge Transfer Emission All in One Molecule (2023)
Journal Article
Franca, L. G., Danos, A., & Monkman, A. (2023). Donor, Acceptor, and Molecular Charge Transfer Emission All in One Molecule. Journal of Physical Chemistry Letters, 14(11), 2764-2771. https://doi.org/10.1021/acs.jpclett.2c03925

The molecular photophysics in the thermally activated delayed fluorescence (TADF) spiro-acridine–anthracenone compound, ACRSA, is dominated by the rigid orthogonal spirocarbon bridging bond between the donor and acceptor. This critically decouples th... Read More about Donor, Acceptor, and Molecular Charge Transfer Emission All in One Molecule.

Modulation of chiroptical and photophysical properties in helicenic rhenium(I) systems: the use of an N‐(aza[6]helicenyl)‐NHC ligand (2023)
Journal Article
Gauthier, E. S., Abella, L., Caytan, E., Roisnel, T., Vanthuyne, N., Favereau, L., …Crassous, J. (2023). Modulation of chiroptical and photophysical properties in helicenic rhenium(I) systems: the use of an N‐(aza[6]helicenyl)‐NHC ligand. Chemistry - A European Journal, 29(21), Article 202203477. https://doi.org/10.1002/chem.202203477

The photophysical and chiroptical properties of a novel, chiral helicene-NHC−Re(I) complex bearing an N-(aza[6]helicenyl)-benzimidazolylidene ligand are described, showing its ability to emit yellow circularly polarized luminescence. A comparative an... Read More about Modulation of chiroptical and photophysical properties in helicenic rhenium(I) systems: the use of an N‐(aza[6]helicenyl)‐NHC ligand.

X-ray Diffraction Topography (Imaging) of Crystals Grown from Solution: A Short Review (2023)
Journal Article
Tanner, B. K. (2023). X-ray Diffraction Topography (Imaging) of Crystals Grown from Solution: A Short Review. Crystal Growth and Design, 23(4), 3026-3033. https://doi.org/10.1021/acs.cgd.2c01463

A short review of X-ray topographic studies of crystals grown from solution is presented. The dislocation configurations characteristic of such crystals are described, and Klapper’s explanation in terms of minimization of the elastic energy of a disl... Read More about X-ray Diffraction Topography (Imaging) of Crystals Grown from Solution: A Short Review.

Rupturing aromaticity by periphery overcrowding (2023)
Journal Article
Saha, P. K., Mallick, A., Turley, A. T., Bismillah, A. N., Danos, A., Monkman, A. P., …McGonigal, P. R. (2023). Rupturing aromaticity by periphery overcrowding. Nature Chemistry, 15(4), 516-525. https://doi.org/10.1038/s41557-023-01149-6

The balance between strain relief and aromatic stabilization dictates the form and function of non-planar π-aromatics. Overcrowded systems are known to undergo geometric deformations, but the energetically favourable π-electron delocalization of thei... Read More about Rupturing aromaticity by periphery overcrowding.

A critical review of structural supercapacitors and outlook on future research challenges (2023)
Journal Article
Greenhalgh, E. S., Nguyen, S., Valkova, M., Shirshova, N., Shaffer, M. S., & Kucernak, A. (2023). A critical review of structural supercapacitors and outlook on future research challenges. Composites Science and Technology, 235, Article 109968. https://doi.org/10.1016/j.compscitech.2023.109968

Structural composites and electrochemical energy storage underpin electrification of transportation, but advances in electric vehicles are shackled by parasitic battery mass. The emergence of structural power composites, multifunctional materials tha... Read More about A critical review of structural supercapacitors and outlook on future research challenges.

Modelling the effect of dipole ordering on charge-carrier mobility in organic semiconductors (2023)
Journal Article
Pope, T., Giret, Y., Fsadni, M., Docampo, P., Groves, C., & Penfold, T. J. (2023). Modelling the effect of dipole ordering on charge-carrier mobility in organic semiconductors. Organic Electronics, 115, Article 106760. https://doi.org/10.1016/j.orgel.2023.106760

The hopping mobility in organic semiconductors is strongly influenced by the correlated on-site noise — i.e. the dipole–dipole interaction between neighbouring molecules. In this paper, we use Kinetic Monte Carlo (KMC) to study the effect of dipole m... Read More about Modelling the effect of dipole ordering on charge-carrier mobility in organic semiconductors.

Tuning Emission Lifetimes of Ir(C^N)2(acac) Complexes with Oligo(phenyleneethynylene) Groups (2023)
Journal Article
Davidson, R., Hsu, Y., Fox, M. A., Aguilar, J. A., Yufit, D., & Beeby, A. (2023). Tuning Emission Lifetimes of Ir(C^N)2(acac) Complexes with Oligo(phenyleneethynylene) Groups. Inorganic Chemistry, 62(6), 2793-2805. https://doi.org/10.1021/acs.inorgchem.2c03934

Emissive compounds with long emission lifetimes (μs to ms) in the visible region are of interest for a range of applications, from oxygen sensing to cellular imaging. The emission behavior of Ir(ppy)2(acac) complexes (where ppy is the 2-phenylpyridyl... Read More about Tuning Emission Lifetimes of Ir(C^N)2(acac) Complexes with Oligo(phenyleneethynylene) Groups.

Platinum(IV) Complexes with Tridentate, NNC-Coordinating Ligands: Synthesis, Structures, and Luminescence (2023)
Journal Article
Dikova, Y. M., Yufit, D. S., & Williams, J. G. (2023). Platinum(IV) Complexes with Tridentate, NNC-Coordinating Ligands: Synthesis, Structures, and Luminescence. Inorganic Chemistry, 62(4), 1306-1322. https://doi.org/10.1021/acs.inorgchem.2c04116

Platinum(II) complexes of NNC-cyclometalating ligands based on 6-phenyl-2,2′-bipyridine (HL1) have been widely investigated for their luminescence properties. We describe how PtL1Cl and five analogues with differently substituted aryl rings, PtL2–6Cl... Read More about Platinum(IV) Complexes with Tridentate, NNC-Coordinating Ligands: Synthesis, Structures, and Luminescence.

Detection of acetone vapours using solution-processed tin oxide thin-film transistors (2023)
Journal Article
Miller, L. R., Borthwick, R. J., dos Santos, P. L., & Chaudhry, M. U. (2023). Detection of acetone vapours using solution-processed tin oxide thin-film transistors. MRS Advances, 8, 440–445. https://doi.org/10.1557/s43580-023-00494-5

Abnormal concentrations of volatile organic compounds (VOCs) in human breathe can be used as disease-specific biomarkers for the non-invasive diagnosis of medical conditions, such as acetone for diabetes. Solution-processed bottom gate top contact me... Read More about Detection of acetone vapours using solution-processed tin oxide thin-film transistors.

Self-assembled nanoparticles based on cationic mono-/AIE tetra-nuclear Ir(III) complexes: long wavelength absorption/near-infrared emission photosensitizers for photodynamic therapy (2023)
Journal Article
Wang, Z., Li, L., Wang, W., Wang, R., Li, G., Bian, H., …Bryce, M. R. (2023). Self-assembled nanoparticles based on cationic mono-/AIE tetra-nuclear Ir(III) complexes: long wavelength absorption/near-infrared emission photosensitizers for photodynamic therapy. Dalton Transactions, 52(6), 1595-1601. https://doi.org/10.1039/d2dt03809a

Cyclometalated Ir(III) complexes as photosensitizers (PSs) have attracted widespread attention because of their good photostability and efficient 1O2 production ability. However, their strong absorption in the UV-vis region severely limits their appl... Read More about Self-assembled nanoparticles based on cationic mono-/AIE tetra-nuclear Ir(III) complexes: long wavelength absorption/near-infrared emission photosensitizers for photodynamic therapy.

Coherent electron Compton scattering and the non-diagonal electron momentum density of solids (2022)
Journal Article
Mendis, B. (2023). Coherent electron Compton scattering and the non-diagonal electron momentum density of solids. Ultramicroscopy, 245, https://doi.org/10.1016/j.ultramic.2022.113664

Experimental techniques that probe the electronic structure of crystalline solids are vital for exploring novel condensed matter phenomena. In coherent Compton scattering the Compton signal due to interference of an incident and Bragg diffracted beam... Read More about Coherent electron Compton scattering and the non-diagonal electron momentum density of solids.