Browsing by Subject "DFT"
Now showing items 1-18 of 18
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Acceptor Levels in p-Type Cu2O: Rationalizing Theory and Experiment
(2009)Understanding conduction in Cu2O is vital to the optimization of Cu-based p-type transparent conducting oxides. Using a screened hybrid?density-functional approach we have investigated the formation of p-type defects in ... -
Comparative study of bandwidths in copper delafossites from x-ray emission spectroscopy
(2009)The widths of the valence bands in the copper (I) delafossites CuGaO2, CuInO2, and CuScO2 have been measured by O?K-shell x-ray emission spectroscopy and are compared with previous experimental work on CuAlO2 and CuCrO2. ... -
Computational Modelling of Perovskite-based Materials for Solid Oxide Fuel Cell Applications
(Trinity College Dublin. School of Chemistry. Discipline of Chemistry, 2022)The development and use of clean and renewable modes of power generation is essential to address the increasing environmental and health concerns associated with fossil fuel consumption. Solid oxide fuel cells (SOFCs) ... -
Computational Quantification of the Physicochemical Effects of Heme Distortion: Redox Control in the Reaction Center Cytochrome Subunit of Blastochloris viridis.
(2013)A facile, experimentally calibrated computational procedure is described that affords the relative ordering of heme cofactor reduction potentials with respect to intrinsic shifts brought about by apoprotein induced ... -
Computationally Driven Discovery of Layered Quinary Oxychalcogenides: Potential p-Type Transparent Conductors?
(2020)n-type transparent conductors (TCs) are key materials in the modern optoelectronics industry. Despite years of research, the development of a high-performance p-type TC has lagged far behind that of its n-type counterparts, ... -
Defect chemistry of LaGaO3 doped with divalent cations
(2022)Solid oxide fuel cells are highly efficient energy conversion devices and can produce electrical energy from a variety of fuels. One of the main challenges is to decrease its operating temperatures, since the high temperatures ... -
A DFT mechanistic study of the organocatalytic asymmetric reaction of aldehydes and homophthalic anhydride
(2017)The first DFT study of the cycloaddition of benzaldehyde with homophthalic anhydride under the influence of a bifunctional organocatalyst is reported. The catalyst first binds and then deprotonates the anhydride, leading ... -
The electronic structure of the antimony chalcogenide series: Prospects for optoelectronic applications
(2014)In this study, density functional theory is used to evaluate the electronic structure of the antimony chalcogenide series. Analysis of the electronic density of states and charge density shows that asymmetric density, or ... -
Highly Efficient One-Dimensional Triplet Exciton Transport in a Palladium-Porphyrin-Based Surface-Anchored Metal-Organic Framework
(2019)Efficient photon harvesting materials require easy-to-deposit materials exhibiting good absorption and excited-state transport properties. We demonstrate an organic thin-film material system, a palladium-porphyrin based ... -
Machine Learning for Novel Ternary Materials Discovery
(Trinity College Dublin. School of Physics. Discipline of Physics, 2024)First principles codes based on DFT are now sufficiently accurate and efficient that they can be used in the design of novel materials with specifically selected properties. Doing so requires checking whether a compound ... -
Modeling the polaronic nature of p-type defects in Cu2O: The failure of GGA and GGA plus U
(2009)Cuprous oxide (Cu2O) is an abundant, low cost, nontoxic semiconductor material with a direct band gap of 2.17 eV.1 Interest in this prototypical p-type conducting oxide is due to its potential use for photovoltaic powercell ... -
Polaronic trapping of electrons and holes by native defects in anatase TiO2
(2009)We have investigated the formation of native defects in anatase TiO2 using density functional theory DFT modified with on-site Coulomb terms DFT+U applied to both Ti d and O p states. Oxygen vacancies and titanium ... -
Selective high-temperature CO2 electrolysis enabled by oxidized carbon intermediates
(2019)High-temperature CO2 electrolysers offer exceptionally efficient storage of renewable electricity in the form of CO and other chemical fuels, but conventional electrodes catalyse destructive carbon deposition. Ceria catalysts ... -
Single-atom based coherent quantum interference device structure
(2015)We describe the fabrication, operation principles, and simulation of a coherent single-atom quantum interference device (QID) structure on Si(100) controlled by the properties of single atoms. The energy and spatial ... -
Stability, geometry, and electronic structure of an alternative I-III-VI2 material, CuScS2: A hybrid density functional theory analysis
(2010)Cu based I-III-VI2 materials have received much attention due to their utility in solar cell applications. The vast majority these studies have focused on materials with group IIIA cations as the trivalent metal. In this ... -
Surface Studies of Oxidised Metals: Mo, Nb and Cu
(Trinity College Dublin. School of Physics. Discipline of Physics, 2021)The atomic structure and evolution of ultra-thin film oxides is investigated for Mo, Nb and Cu using surface sensitive techniques such as scanning tunneling microscopy (STM), scanning tunneling spectroscopy (STS), low ... -
Towards a parameter-free theory for electrochemical process at the nano-scale
(Trinity College Dublin. School of Physics. Discipline of Physics, 2019)The mass and charge distribution at electrochemical interfaces plays a key role in driving electrochemical phenomena. However, in spite of its importance, even the structure of the Pt/water interface under bias, the most ...