Browsing School of Chemistry by Sponsor "Engineering and Physical Sciences Research Council (EPSRC)"
Now showing items 1-10 of 10
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Band gap engineering of In2O3 by alloying with Tl2O3
(2013)Efficient modulation of the bandgap of In 2 O 3 will open up a route to improved electronic properties. We demonstrate using ab initio calculations that Tl incorporation into In 2 O 3 reduces the band gap and ... -
Computational testing of trivalent dopants in CeO2 for improved high-kappa dielectric behaviour
(2013)Due to its high dielectric constant, large band gap, and very small lattice mismatch with Si, CeO 2 has been proposed as a promising candidate high- k dielectric material. The performance of CeO 2 as a dielectric material, ... -
Conformational effects in sugar ions: spectroscopic investigations in the gas phase and in solution
(2012)We present direct investigations of the conformational preferences of sugars with a positively charged substituent at their anomeric centre, C-1, which display in solution, a preference for an equatorial conformation—an ... -
CONTROLLING MXENES FLAKE MORPHOLOGY BY AEROSOL JET PRINTING FOR NEURAL INTERFACES AND ENERGY STORAGE APPLICATIONS
(Trinity College Dublin. School of Chemistry. Discipline of Chemistry, 2024)MXenes are 2D layered nanomaterials composed of transition metal carbides and nitrides, renowned for their outstanding electrical conductivity, charge storage capabilities and biocompatibility. MXenes (specifically ... -
Energy-band alignment of II-VI/Zn3P2 heterojunctions from x-ray photoemission spectroscopy
(2013)The energy-band alignments for zb-ZnSe(001)/ a -Zn 3 P 2 (001), w-CdS(0001)/ a -Zn 3 P 2 (001), and w-ZnO(0001)/ a -Zn 3 P 2 (001) heterojunctions have been determined using high-resolution x-ray photoelectron ... -
Huisgen-based conjugation of water-soluble porphyrins to deprotected sugars: Towards mild strategies for the labelling of glycans
(2014)Fully deprotected alkynyl-functionalised mono- and oligosaccharides undergo CuAAC-based conjugation with water-soluble porphyrin azides in aqueous environments. The mild reaction conditions are fully compatible with the ... -
Occupation matrix control of d- and f-electron localisations using DFT + U.
(2014)The use of a density functional theory methodology with on-site corrections (DFT + U ) has been repeatedly shown to give an improved description of localised d and f states over those predicted with a standard DFT ... -
PbO2: from semi-metal to transparent conducting oxide by defect chemistry control
(2013)Lead dioxide has been studied for over 150 years as a component of the lead-acid battery. Based on first-principles calculations, we predict that by tuning the concentration ofelectrons in the material, through control ... -
Two-Photon Polymerization of Sugar Responsive 4D Microstructures
(2023)Stimuli-responsive hydrogels have attracted much attention owing to the versatility of their programmed response in offering intelligent solutions for biomimicry applications, such as soft robotics, tissue engineering, and ... -
Understanding the defect chemistry of tin monoxide
(2013)Tin monoxide has garnered a great deal attention in the recent literature, primarily as a transparent p-type conductor. However, due to its layered structure (dictated by non-bonding dispersion forces) simulation via density ...
