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.

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.

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.

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.

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.

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.

Zinc Phthalocyanine Sensing Mechanism Quantification for Potential Application in Chemical Warfare Agent Detectors (2022)
Journal Article
Powroźnik, P., Solecka, B., Pander, P., Jakubik, W., Dias, F. B., & Krzywiecki, M. (2022). Zinc Phthalocyanine Sensing Mechanism Quantification for Potential Application in Chemical Warfare Agent Detectors. Sensors, 22(24), Article 9947. https://doi.org/10.3390/s22249947

Rapid and accurate detection of lethal volatile compounds is an emerging requirement to ensure the security of the current and future society. Since the threats are becoming more complex, the assurance of future sensing devices’ performance can be ob... Read More about Zinc Phthalocyanine Sensing Mechanism Quantification for Potential Application in Chemical Warfare Agent Detectors.

Fine‐Tuning the Photophysics of Donor‐Acceptor (D‐A 3 ) Thermally Activated Delayed Fluorescence Emitters Using Isomerisation (2022)
Journal Article
L. dos Santos, P., de Sa Pereira, D., Eng, J., Ward, J. S., Bryce, M. R., Penfold, T. J., & Monkman, A. P. (2023). Fine‐Tuning the Photophysics of Donor‐Acceptor (D‐A 3 ) Thermally Activated Delayed Fluorescence Emitters Using Isomerisation. ChemPhotoChem, 7(2), Article e202200248. https://doi.org/10.1002/cptc.202200248

Here two D–A3 regioisomers, comprising three dibenzothiophene-S,S-dioxide acceptor units attached to a central triazatruxene core, are studied. Both molecules show thermally activated delayed fluorescence (TADF), however, the efficiency of the TADF m... Read More about Fine‐Tuning the Photophysics of Donor‐Acceptor (D‐A 3 ) Thermally Activated Delayed Fluorescence Emitters Using Isomerisation.

Near-infrared electroluminescence beyond 940 nm in Pt(N^C^N)X complexes: influencing aggregation with the ancillary ligand X (2022)
Journal Article
Salthouse, R. J., Pander, P., Yufit, D. S., Dias, F. B., & Williams, J. G. (2022). Near-infrared electroluminescence beyond 940 nm in Pt(N^C^N)X complexes: influencing aggregation with the ancillary ligand X. Chemical Science, 13(45), 13600-13610. https://doi.org/10.1039/d2sc05023d

We present a study of aggregate excited states formed by complexes of the type Pt(N^C^N)X, where N^C^N represents a tridentate cyclometallating ligand, and X = SCN or I. These materials display near-infrared (NIR) photoluminescence in film and electr... Read More about Near-infrared electroluminescence beyond 940 nm in Pt(N^C^N)X complexes: influencing aggregation with the ancillary ligand X.

Structure and electronic properties of domain walls and stacking fault defects in prospective photoferroic materials bournonite and enargite (2022)
Journal Article
Rigby, O., Richards-Hlabangana, T., Ramasse, Q., MacLaren, I., Lomas-Zapata, R., Rumsey, M., …Mendis, B. (2022). Structure and electronic properties of domain walls and stacking fault defects in prospective photoferroic materials bournonite and enargite. Journal of Applied Physics, 132(18), Article 185001. https://doi.org/10.1063/5.0095091

Bournonite (CuPbSbS3) and enargite (Cu3AsS4) have recently been used as absorber layers in thin-film photovoltaic devices due to their ideal bandgap and ferroelectric properties. An understanding of the ferroelectric domain structure in these materia... Read More about Structure and electronic properties of domain walls and stacking fault defects in prospective photoferroic materials bournonite and enargite.

Background subtraction in electron Compton spectroscopy (2022)
Journal Article
Mendis, B. (2022). Background subtraction in electron Compton spectroscopy. Micron, 163, Article 103363. https://doi.org/10.1016/j.micron.2022.103363

Compton scattering in electron energy loss spectroscopy (EELS) is used to quantify the momentum distribution of occupied electronic states in a solid. The Compton signal is a broad feature with a width of several hundred eV. Furthermore, the weak int... Read More about Background subtraction in electron Compton spectroscopy.

Rational Molecular Design Enables Efficient Blue TADF−OLEDs with Flexible Graphene Substrate (2022)
Journal Article
Sharif, P., Alemdar, E., Ozturk, S., Caylan, O., Haciefendioglu, T., Buke, G., …Oral, A. (2022). Rational Molecular Design Enables Efficient Blue TADF−OLEDs with Flexible Graphene Substrate. Advanced Functional Materials, 32(47), Article 2207324. https://doi.org/10.1002/adfm.202207324

Observation of thermally activated delayed fluorescence (TADF) in conjugated systems redefined the molecular design approach to realize highly efficient organic light emitting diodes (OLEDs) in the early 2010s. Enabling effective reverse intersystem... Read More about Rational Molecular Design Enables Efficient Blue TADF−OLEDs with Flexible Graphene Substrate.

Allophycocyanin A is a carbon dioxide receptor in the cyanobacterial phycobilisome (2022)
Journal Article
Guillen-Garcia, A., Gibson, S., Jordan, C., Ramaswamy, V., Linthwaite, V., Bromley, E., …Cann, M. (2022). Allophycocyanin A is a carbon dioxide receptor in the cyanobacterial phycobilisome. Nature Communications, 13, Article 5289. https://doi.org/10.1038/s41467-022-32925-6

Light harvesting is fundamental for production of ATP and reducing equivalents for CO2 fixation during photosynthesis. However, electronic energy transfer (EET) through a photosystem can harm the photosynthetic apparatus when not balanced with CO2. H... Read More about Allophycocyanin A is a carbon dioxide receptor in the cyanobacterial phycobilisome.

Towards Electron Energy Loss Compton Spectra Free From Dynamical Diffraction Artifacts (2022)
Journal Article
Mendis, B. G., & Talmantaite, A. (2022). Towards Electron Energy Loss Compton Spectra Free From Dynamical Diffraction Artifacts. Microscopy and Microanalysis, https://doi.org/10.1017/s1431927622012223

The Compton signal in electron energy loss spectroscopy (EELS) is used to determine the projected electron momentum density of states for the solid. A frequent limitation however is the strong dynamical scattering of the incident electron beam within... Read More about Towards Electron Energy Loss Compton Spectra Free From Dynamical Diffraction Artifacts.