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Browsing Solar Energy Conversion (SEC) Cluster Research Collection by Title
Now showing items 9-28 of 52
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(Elsevier, 2009-12-28)Based on first-principles calculations, we have studied the occurrence of spin polarization in the magnetic metal oxide SnO2 doped with nonmagnetic nitrogen (N) impurities. It was found that the local magnetic moments are ...
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(Taylor and Francis, 2010-06)The structural and electronic properties of rutile and anatase, and the influence of both mono- and co-doping, have been studied using Density Functional Theory. Ge-doped anatase and rutile exhibit different band gap-narrowing ...
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(Elsevier, 2010-05)Nickel oxide (NiOx) due to its p-type nature has considerable potential as a photocathodic material in energy conversion devices such as dye-sensitized solar cells (DSSCs). However,NiOx has not been extensively used for ...
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Directing semiconductor nanorod assembly into 1D or 2D supercrystals by altering the surface charge (RSC publications, 2010)Coulomb repulsion due to the surface charge on semi-conductor nanorods works against the dipole–dipole attraction that tends to direct the nanorods to self-assemble; the nature of this self-assembly for CdSe nanorods can ...
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Dye sensitised solar cells with nickel oxide photocathodes prepared via scalable microwave sintering (RSC Publishing, 2012-12-06)Photoactive NiO electrodes for cathodic dye-sensitised solar cells (p-DSCs) have been prepared with thicknesses ranging between 0.4 and 3.0 mm by spray-depositing pre-formed NiO nanoparticles on fluorine-doped tin oxide ...
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(RSC publications, 2011-10-03)Classical equilibrium molecular dynamics (MD) simulations have been performed to investigate the dynamical and energetic properties in hydrogen and mixed hydrogen-tetrahydrofuran sII hydrates at 30 and 200K and 0.05 kbar, ...
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(American Institute of Physics, 2012-01-24)Classical equilibrium molecular dynamics(MD) simulations have been performed to investigate dynamical properties of cage radial breathing modes and intra- and inter-cage hydrogen migration in both pure hydrogen and mixed ...
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(Elsevier, 2013-01-15)In this contribution a novel powder coating processing technique (microblasting) for the fabrication of nickel oxide (NiOx) coatings is reported. ~1.2 μm thick NiOx coatings are deposited at 20 mm2 s−1 by the bombardment ...
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(Elsevier, 2010-10-08)The energetic and electronic properties of F and/or Zr-doped anatase TiO2 are investigated by first-principles calculations. For F-doping, reduced Ti3+ ions are formed and Ti orbitals lie slightly below the conduction band, ...
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(American Chemical Society, 2010-08-19)The origin of the experimentally observed band gap narrowing and red-shift of the adsorption edge of cubic In2O3 induced by C doping has been investigated using density functional theory calculations. We have compared the ...
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(Elsevier, 2010-02-15)The large intrinsic band gap of NiO has hindered severely its potential application under visible-light irradiation. In this study, we have performed first-principles calculations on the electronic properties of N- and ...
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(ACS Publications, 2011-09-21)Molecular mechanisms of electrophoretic deposition (EPD) of poly(3-decylthiophene) (P3DT) molecules onto vertically aligned cadmium selenide arrays have been studied using large-scale, nonequilibrium molecular dynamics ...
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(ACS Publications, 2009-04-20)The energetic and electronic properties of various P doping configurations at the rutile TiO2 (110) surface are investigated by first-principles density functional theory (DFT) calculations. Several substitution and ...
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(Elsevier, 2009-10)Non-equilibrium molecular dynamics (NEMD) simulations have been performed for static electric fields for a range of positively charged spherical rutile–titania nanoparticles with radii of 1.5 to 2.9 nm for two different ...
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(Elsevier, 2012-05-25)The photoactivity of both un-doped and carbon-doped titanium dioxide (TiO2) coatings has been widely reported. In this paper, the use of a microwave plasma as a novel oxidation treatment for the fabrication of these coatings ...
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(ACS Publications, 2010-02)The synthesis of two asymmetric dinuclear complexes with the formula [M(bpy)2(bpt)Ru(tpy)Cl]2+, where M = Ru (1a), Os(2a); bpy = 2,2’-bipyridyl; Hbpt = 3,5-bis(pyridin-2-yl)1,2,4-triazole and tpy = 2,2’,6’,2”-terpyridine, ...
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(RSC publications, 2011-10-07)A facile spin cast route was developed to convert perpendicularly aligned nanorod assemblies of cadmium chalcogenides into their silver and copper analogues. The assemblies are rapidly cation exchanged without affecting ...
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(Wiley, 2010-08-23)The energetic and electronic structures of V-doped anatase TiO2 have been investigated systematically by the GGA+U approach, including replacement of Ti by V in the absence and presence of oxygen vacancies and the presence ...
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(American Institute of Physics, 2009-04-02)The electronic properties and photocatalytic activity of nitrogen (N) and/or tungsten (W)-doped anatase are calculated using density functional theory. For N-doping, isolated N 2p states above the top of the valence band ...
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(ACS Publications, 2009-09-15)The structural, energetic and electronic properties of various S doping configurations by substitution and adsorption at the rutile TiO2 (110) surface have been investigated by first-principles density functional theory ...
Now showing items 9-28 of 52