Browsing School of Chemistry by Sponsor "Engineering and Physical Sciences Research Council (EPSRC)"
Now showing items 1-9 of 9
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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 ... -
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 ...