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Records |
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Author |
Çakir, D.; Sevik, C.; Gulseren, O.; Peeters, F.M. |
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Title |
Mo2C as a high capacity anode material: a first-principles study |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Journal of materials chemistry A : materials for energy and sustainability |
Abbreviated Journal |
J Mater Chem A |
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Volume |
4 |
Issue |
16 |
Pages |
6029-6035 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
The adsorption and diffusion of Li, Na, K and Ca atoms on a Mo2C monolayer are systematically investigated by using first principles methods. We found that the considered metal atoms are strongly bound to the Mo2C monolayer. However, the adsorption energies of these alkali and earth alkali elements decrease as the coverage increases due to the enhanced repulsion between the metal ions. We predict a significant charge transfer from the ad-atoms to the Mo2C monolayer, which indicates clearly the cationic state of the metal atoms. The metallic character of both pristine and doped Mo2C ensures a good electronic conduction that is essential for an optimal anode material. Low migration energy barriers are predicted as small as 43 meV for Li, 19 meV for Na and 15 meV for K, which result in the very fast diffusion of these atoms on Mo2C. For Mo2C, we found a storage capacity larger than 400 mA h g(-1) by the inclusion of multilayer adsorption. Mo2C expands slightly upon deposition of Li and Na even at high concentrations, which ensures the good cyclic stability of the atomic layer. The calculated average voltage of 0.68 V for Li and 0.30 V for Na ions makes Mo2C attractive for low charging voltage applications. |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000374790700033 |
Publication Date |
2016-03-18 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2050-7488; 2050-7496 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.867 |
Times cited |
202 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. C. S. acknowledges the support from Turkish Academy of Sciences (TUBA-GEBIP). C. S acknowledges the support from Anadolu University (Grant No. 1407F335). We acknowledge the support from TUBITAK, The Scientific and Technological Research Council of Turkey (Grant No. 115F024). ; |
Approved |
Most recent IF: 8.867 |
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Call Number |
UA @ lucian @ c:irua:144763 |
Serial |
4669 |
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Permanent link to this record |
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Author |
Aierken, Y.; Çakir, D.; Peeters, F.M. |
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Title |
Strain enhancement of acoustic phonon limited mobility in monolayer TiS3 |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
18 |
Issue |
18 |
Pages |
14434-14441 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Strain engineering is an effective way to tune the intrinsic properties of a material. Here, we show by using first-principles calculations that both uniaxial and biaxial tensile strain applied to monolayer TiS3 are able to significantly modify its intrinsic mobility. From the elastic modulus and the phonon dispersion relation we determine the tensile strain range where structure dynamical stability of the monolayer is guaranteed. Within this region, we find more than one order of enhancement of the acoustic phonon limited mobility at 300 K (100 K), i.e. from 1.71 x 10(4) (5.13 x 10(4)) cm(2) V-1 s(-1) to 5.53 x 10(6) (1.66 x 10(6)) cm(2) V-1 s(-1). The degree of anisotropy in both mobility and effective mass can be tuned by using tensile strain. Furthermore, we can either increase or decrease the band gap of TiS3 monolayer by applying strain along different crystal directions. This property allows us to use TiS3 not only in electronic but also in optical applications. |
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Place of Publication |
Cambridge |
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Wos |
000378102700036 |
Publication Date |
2016-05-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
24 |
Open Access |
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Notes |
; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-V1). Computational resources were provided by HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation and the Flemish Government-department EWI. ; |
Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ lucian @ c:irua:134628 |
Serial |
4250 |
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Permanent link to this record |
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Author |
Dabaghmanesh, S.; Neyts, E.C.; Partoens, B. |
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Title |
van der Waals density functionals applied to corundum-type sesquioxides : bulk properties and adsorption of CH3 and C6H6 on (0001) surfaces |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
18 |
Issue |
18 |
Pages |
23139-23146 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
van der Waals (vdW) forces play an important role in the adsorption of molecules on the surface of solids. However, the choice of the most suitable vdW functional for different systems is an essential problem which must be addressed for different systems. The lack of a systematic study on the performance of the vdW functionals in the bulk and adsorption properties of metal-oxides motivated us to examine different vdW approaches and compute the bulk and molecular adsorption properties of alpha-Cr2O3, alpha-Fe2O3, and alpha-Al2O3. For the bulk properties, we compared our results for the heat of formation, cohesive energy, lattice parameters and bond distances between the different vdW functionals and available experimental data. Next we studied the adsorption of benzene and CH3 molecules on top of different oxide surfaces. We employed different approximations to exchange and correlation within DFT, namely, the Perdew-Burke-Ernzerhof (PBE) GGA, (PBE)+U, and vdW density functionals [ DFT(vdW-DF/DF2/optPBE/optB86b/optB88)+U] as well as DFT-D2/D3(+U) methods of Grimme for the bulk calculations and optB86b-vdW(+U) and DFT-D2(+U) for the adsorption energy calculations. Our results highlight the importance of vdW interactions not only in the adsorption of molecules, but importantly also for the bulk properties. Although the vdW contribution in the adsorption of CH3 (as a chemisorption interaction) is less important compared to the adsorption of benzene (as a physisorption interaction), this contribution is not negligible. Also adsorption of benzene on ferryl/chromyl terminated surfaces shows an important chemisorption contribution in which the vdW interactions become less significant. |
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Corporate Author |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Wos |
000382109300040 |
Publication Date |
2016-07-27 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
6 |
Open Access |
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Notes |
; This work was supported by the Strategic Initiative Materials in Flanders (SIM). The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; |
Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ lucian @ c:irua:135701 |
Serial |
4311 |
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Permanent link to this record |
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Author |
Heyne, M.H.; Chiappe, D.; Meersschaut, J.; Nuytten, T.; Conard, T.; Bender, H.; Huyghebaert, C.; Radu, I.P.; Caymax, M.; de Marneffe, J.F.; Neyts, E.C.; De Gendt, S.; |
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Title |
Multilayer MoS2 growth by metal and metal oxide sulfurization |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
J Mater Chem C |
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Volume |
4 |
Issue |
4 |
Pages |
1295-1304 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We investigated the deposition of MoS2 multilayers on large area substrates. The pre-deposition of metal or metal oxide with subsequent sulfurization is a promising technique to achieve layered films. We distinguish a different reaction behavior in metal oxide and metallic films and investigate the effect of the temperature, the H2S/H-2 gas mixture composition, and the role of the underlying substrate on the material quality. The results of the experiments suggest a MoS2 growth mechanism consisting of two subsequent process steps. At first, the reaction of the sulfur precursor with the metal or metal oxide occurs, requiring higher temperatures in the case of metallic film compared to metal oxide. At this stage, the basal planes assemble towards the diffusion direction of the reaction educts and products. After the sulfurization reaction, the material recrystallizes and the basal planes rearrange parallel to the substrate to minimize the surface energy. Therefore, substrates with low roughness show basal plane assembly parallel to the substrate. These results indicate that the substrate character has a significant impact on the assembly of low dimensional MoS2 films. |
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Language |
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Wos |
000370723300020 |
Publication Date |
2016-01-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2050-7526; 2050-7534 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.256 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 5.256 |
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Call Number |
UA @ lucian @ c:irua:132327 |
Serial |
4211 |
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Permanent link to this record |
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Author |
Filippousi, M.; Siafaka, P.I.; Amanatiadou, E.P.; Nanaki, S.G.; Nerantzaki, M.; Bikiaris, D.N.; Vizirianakis, I.S.; Van Tendeloo, G. |
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Title |
Modified chitosan coated mesoporous strontium hydroxyapatite nanorods as drug carriers |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Journal of materials chemistry B : materials for biology and medicine |
Abbreviated Journal |
J Mater Chem B |
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Volume |
3 |
Issue |
3 |
Pages |
5991-6000 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Mesoporous strontium hydroxyapatite (SrHAp) nanorods (NRs) have been successfully synthesized using a simple and efficient chemical route, i.e. the hydrothermal method. Structural and morphological characterization of the as-synthesized SrHAp NRs have been performed by transmission electron microscopy (TEM) and high angle annular dark field scanning transmission electron microscopy (HAADF-STEM). TEM and HAADF-STEM measurements of the NRs reveal the coexistence of longer and shorter particles with the length ranging from 50 nm to 400 nm and a diameter of about 20-40 nm. Electron tomography measurements of the NRs allow us to better visualize the mesopores and their facets. Two model drugs, hydrophobic risperidone and hydrophilic pramipexole, were loaded into the SrHAp NRs. These nanorods were coated using a modified chitosan (CS) with poly(2-hydroxyethyl methacrylate) (PHEMA), in order to encapsulate the drug-loaded SrHAp nanoparticles and reduce the cytotoxicity of the loaded materials. The drug release from neat and encapsulated SrHAp NRs mainly depends on the drug hydrophilicity. Importantly, although neat SrHAp nanorods exhibit some cytotoxicity against Caco-2 cells, the Cs-g-PHEMA-SrHAp drug-loaded nanorods show an acceptable cytocompatibility. |
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Corporate Author |
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Place of Publication |
Cambridge |
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Language |
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Wos |
000358065100009 |
Publication Date |
2015-06-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2050-750X;2050-7518; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.543 |
Times cited |
24 |
Open Access |
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Notes |
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Approved |
Most recent IF: 4.543; 2015 IF: 4.726 |
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Call Number |
c:irua:127131 |
Serial |
2161 |
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Permanent link to this record |
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Author |
Calizzi, M.; Venturi, F.; Ponthieu, M.; Cuevas, F.; Morandi, V.; Perkisas, T.; Bals, S.; Pasquini, L. |
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Title |
Gas-phase synthesis of Mg-Ti nanoparticles for solid-state hydrogen storage |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
18 |
Issue |
18 |
Pages |
141-148 |
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Keywords |
A1 Journal article; Engineering Management (ENM); Electron microscopy for materials research (EMAT) |
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Abstract |
Mg-Ti nanostructured samples with different Ti contents were prepared via compaction of nanoparticles grown by inert gas condensation with independent Mg and Ti vapour sources. The growth set-up offered the option to perform in situ hydrogen absorption before compaction. Structural and morphological characterisation was carried out by X-ray diffraction, energy dispersive spectroscopy and electron microscopy. The formation of an extended metastable solid solution of Ti in hcp Mg was detected up to 15 at% Ti in the as-grown nanoparticles, while after in situ hydrogen absorption, phase separation between MgH2 and TiH2 was observed. At a Ti content of 22 at%, a metastable Mg-Ti-H fcc phase was observed after in situ hydrogen absorption. The co-evaporation of Mg and Ti inhibited nanoparticle coalescence and crystallite growth in comparison with the evaporation of Mg only. In situ hydrogen absorption was beneficial to subsequent hydrogen behaviour, studied by high pressure differential scanning calorimetry and isothermal kinetics. A transformed fraction of 90% was reached within 100 s at 300 degrees C during both hydrogen absorption and desorption. The enthalpy of hydride formation was not observed to differ from bulk MgH2. |
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Place of Publication |
Cambridge |
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Wos |
000368755500014 |
Publication Date |
2015-11-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
31 |
Open Access |
Not_Open_Access |
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Notes |
; Part of this work was supported by the COST Action MP1103 “Nanostructured materials for solid-state hydrogen storage”. ; |
Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ lucian @ c:irua:131589 |
Serial |
4184 |
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Permanent link to this record |
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Author |
Çakir, D.; Kecik, D.; Sahin, H.; Durgun, E.; Peeters, F.M. |
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Title |
Realization of a p-n junction in a single layer boron-phosphide |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
17 |
Issue |
17 |
Pages |
13013-13020 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Two-dimensional (2D) materials have attracted growing interest due to their potential use in the next generation of nanoelectronic and optoelectronic applications. On the basis of first-principles calculations based on density functional theory, we first investigate the electronic and mechanical properties of single layer boron phosphide (h-BP). Our calculations show that h-BP is a mechanically stable 2D material with a direct band gap of 0.9 eV at the K-point, promising for both electronic and optoelectronic applications. We next investigate the electron transport properties of a p-n junction constructed from single layer boron phosphide (h-BP) using the non-equilibrium Green's function formalism. The n-and p-type doping of BP are achieved by substitutional doping of B with C and P with Si, respectively. C(Si) substitutional doping creates donor (acceptor) states close to the conduction (valence) band edge of BP, which are essential to construct an efficient p-n junction. By modifying the structure and doping concentration, it is possible to tune the electronic and transport properties of the p-n junction which exhibits not only diode characteristics with a large current rectification but also negative differential resistance (NDR). The degree of NDR can be easily tuned via device engineering. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000354195300065 |
Publication Date |
2015-04-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076;1463-9084; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
104 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl), the Methusalem foundation of the Flemish government and the Bilateral program FWO-TUBITAK (under the Project No. 113T050) between Flanders and Turkey. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. D.C. is supported by a FWO Pegasus-short Marie Curie Fellowship. H.S. is supported by a FWO Pegasus Marie Curie-long Fellowship. E.D. acknowledges support from Bilim Akademisi – The Science Academy, Turkey under the BAGEP program. ; |
Approved |
Most recent IF: 4.123; 2015 IF: 4.493 |
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Call Number |
c:irua:126394 |
Serial |
2835 |
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Permanent link to this record |
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Author |
Struzzi, C.; Erbahar, D.; Scardamaglia, M.; Amati, M.; Gregoratti, L.; Lagos; Van Tendeloo, G.; Snyders, R.; Ewels, C.; Bittencourt, C. |
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Title |
Selective decoration of isolated carbon nanotubes by potassium evaporation : scanning photoemission microscopy and density functional theory |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
J Mater Chem C |
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Volume |
3 |
Issue |
3 |
Pages |
2518-2527 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Site selective doping of aligned carbon nanostructures represents a promising approach for their implementation in actual devices. In the present work we report on alkali metals decoration on low density vertically aligned carbon nanotubes, disclosing the possibility of engineering site selective depositions of potassium atoms on the carbon systems. Photoemission measurements were combined with microscopy demonstrating the effective spatial control of alkali deposition. The changes of electronic structures of locally doped carbon regions were studied by exploiting the ability of the scanning photoemission microscopy technique. From the analysis of experimental data supported by theoretical calculations, we show the tuning of the charge transfer from potassium to carbon atoms belonging to neighboring nanotubes or along the same tube structure. |
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Place of Publication |
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Wos |
000350984200011 |
Publication Date |
2014-12-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2050-7526;2050-7534; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.256 |
Times cited |
6 |
Open Access |
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Notes |
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Approved |
Most recent IF: 5.256; 2015 IF: 4.696 |
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Call Number |
c:irua:125496 |
Serial |
2963 |
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Permanent link to this record |
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Author |
Çakir, D.; Sevik, C.; Peeters, F.M. |
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Title |
Engineering electronic properties of metal-MoSe2 interfaces using self-assembled monolayers |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
J Mater Chem C |
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Volume |
2 |
Issue |
46 |
Pages |
9842-9849 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Metallic contacts are critical components of electronic devices and the presence of a large Schottky barrier is detrimental for an optimal device operation. Here, we show by using first-principles calculations that a self-assembled monolayer (SAM) of polar molecules between the metal electrode and MoSe2 monolayer is able to convert the Schottky contact into an almost Ohmic contact. We choose -CH3 and -CF3 terminated short-chain alkylthiolate (i.e. SCH3 and fluorinated alkylthiolates (SCF3)) based SAMs to test our approach. We consider both high (Au) and low (Sc) work function metals in order to thoroughly elucidate the role of the metal work function. In the case of Sc, the Fermi level even moves into the conduction band of the MoSe2 monolayer upon SAM insertion between the metal surface and the MoSe2 monolayer, and hence possibly switches the contact type from Schottky to Ohmic. The usual Fermi level pinning at the metal-transition metal dichalcogenide (TMD) contact is shown to be completely removed upon the deposition of a SAM. Systematic analysis indicates that the work function of the metal surface and the energy level alignment between the metal electrode and the TMD monolayer can be tuned significantly by using SAMs as a buffer layer. These results clearly indicate the vast potential of the proposed interface engineering to modify the physical and chemical properties of MoSe2. |
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Place of Publication |
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Language |
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Wos |
000344998700007 |
Publication Date |
2014-10-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2050-7526;2050-7534; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.256 |
Times cited |
22 |
Open Access |
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Notes |
; Part of this work is supported by the Flemish Science Foundation (FWO-VI) and the Methusalem foundation of the Flemish Government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). D. C. is supported by a FWO Pegasus-short Marie Curie Fellowship. C. S. acknowledges the support from Scientific and Technological Research Council of Turkey (TUBITAK 113F096), Anadolu University (BAP-1306F281, -1404F158) and Turkish Academy of Science (TUBA). ; |
Approved |
Most recent IF: 5.256; 2014 IF: 4.696 |
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Call Number |
UA @ lucian @ c:irua:122157 |
Serial |
1046 |
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Permanent link to this record |
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Author |
Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.; Volety, K.; Huyberechts, G.; Paul, J. |
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Title |
High throughput first-principles calculations of bixbyite oxides for TCO applications |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
16 |
Issue |
33 |
Pages |
17724-17733 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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|
Abstract |
We present a high-throughput computing scheme based on density functional theory (DFT) to generate a class of oxides and screen them with the aim of identifying those that might be electronically appropriate for transparent conducting oxide (TCO) applications. The screening criteria used are a minimum band gap to ensure sufficient transparency, a band edge alignment consistent with easy n- or p-type dopability, and a minimum thermodynamic phase stability to be experimentally synthesizable. Following this scheme we screened 23 binary and 1518 ternary bixbyite oxides in order to identify promising candidates, which can then be a subject of an in-depth study. The results for the known TCOs are in good agreement with the reported data in the literature. We suggest a list of several new potential TCOs, including both n- and p-type compounds. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
|
Wos |
000341064800041 |
Publication Date |
2014-07-07 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.123 |
Times cited |
23 |
Open Access |
|
|
|
Notes |
; We gratefully acknowledge financial support from the IWT-Vlaanderen through the ISIMADE project (IWT-n 080023), the FWO-Vlaanderen through project G.0150.13 and a GOA fund from the University of Antwerp. This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center VSC, which is funded by the Hercules foundation and the Flemish Government (EWI Department). ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
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|
Call Number |
UA @ lucian @ c:irua:118263 |
Serial |
1469 |
|
Permanent link to this record |
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Author |
Çakir, D.; Sahin, H.; Peeters, F.M. |
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Title |
Doping of rhenium disulfide monolayers : a systematic first principles study |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
|
Volume |
16 |
Issue |
31 |
Pages |
16771-16779 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The absence of a direct-to-indirect band gap transition in ReS2 when going from the monolayer to bulk makes it special among the other semiconducting transition metal dichalcogenides. The functionalization of this promising layered material emerges as a necessity for the next generation technological applications. Here, the structural, electronic, and magnetic properties of substitutionally doped ReS2 monolayers at either the S or Re site were systematically studied by using first principles density functional calculations. We found that substitutional doping of ReS2 depends sensitively on the growth conditions of ReS2. Among the large number of non-metallic atoms, namely H, B, C, Se, Te, F, Br, Cl, As, P. and N, we identified the most promising candidates for n-type and p-type doping of ReS2. While Cl is an ideal candidate for n-type doping, P appears to be the most promising candidate for p-type doping of the ReS2 monolayer. We also investigated the doping of ReS2 with metal atoms, namely Mo, W, Ti, V. Cr, Co, Fe, Mn, Ni, Cu, Nb, Zn, Ru, Os and Pt. Mo, Nb, Ti, and V atoms are found to be easily incorporated in a single layer of ReS2 as substitutional impurities at the Re site for all growth conditions considered in this work. Tuning chemical potentials of dopant atoms energetically makes it possible to dope ReS2 with Fe, Co, Cr, Mn, W, Ru, and Os at the Re site. We observe a robust trend for the magnetic moments when substituting a Re atom with metal atoms such that depending on the electronic configuration of dopant atoms, the net magnetic moment of the doped ReS2 becomes either 0 or 1 mu(B). Among the metallic dopants, Mo is the best candidate for p-type doping of ReS2 owing to its favorable energetics and promising electronic properties. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
|
Wos |
000340075700048 |
Publication Date |
2014-07-02 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
4.123 |
Times cited |
58 |
Open Access |
|
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|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-VI) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus-long Marie Curie Fellowship. D.C. is supported by a FWO Pegasus-short Marie Curie Fellowship. ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
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|
Call Number |
UA @ lucian @ c:irua:118742 |
Serial |
752 |
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Permanent link to this record |
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Author |
Brito, B.G.A.; Hai, G.-Q.; Teixeira Rabelo, J.N.; Cândido, L. |
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Title |
A quantum Monte Carlo study on electron correlation in all-metal aromatic clusters MAl4 – (M = Li, Na, K, Rb, Cu, Ag and Au) |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
|
Volume |
16 |
Issue |
18 |
Pages |
8639-8645 |
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|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using fixed-node diffusion quantum Monte Carlo (FN-DMC) simulation we investigate the electron correlation in all-metal aromatic clusters MAl4- (with M = Li, Na, K, Rb, Cu, Ag and Au). The electron detachment energies and electron affinities of the clusters are obtained. The vertical electron detachment energies obtained from the FN-DMC calculations are in very good agreement with the available experimental results. Calculations are also performed within the Hartree-Fock approximation, density-functional theory (DFT), and the couple-cluster (CCSD(T)) method. From the obtained results, we analyse the impact of the electron correlation effects in these bimetallic clusters and find that the correlation of the valence electrons contributes significantly to the detachment energies and electron affinities, varying between 20% and 50% of their total values. Furthermore, we discuss the electron correlation effects on the stability of the clusters as well as the accuracy of the DFT and CCSD(T) calculations in the present systems. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000334602900052 |
Publication Date |
2014-03-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.123 |
Times cited |
10 |
Open Access |
|
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|
Notes |
; This research was supported by CNPq, FAPESP and FAPEG (Brazil). ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
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Call Number |
UA @ lucian @ c:irua:117247 |
Serial |
2781 |
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Permanent link to this record |
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Author |
Yin, S.; Tian, H.; Ren, Z.; Wei, X.; Chao, C.; Pei, J.; Li, X.; Xu, G.; Shen, G.; Han, G. |
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Title |
Octahedral-shaped perovskite nanocrystals and their visible-light photocatalytic activity |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Chemical communications |
Abbreviated Journal |
Chem Commun |
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|
Volume |
50 |
Issue |
45 |
Pages |
6027-6030 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Octahedral-shaped perovskite PbTiO3 nanocrystals (PT OCT) with well-defined {111} facets exposed have been successfully synthesized via a facile hydrothermal method by using LiNO3 as an ion surfactant. The Li-O bond on the surface of PT OCT nanocrystals is essential to the stability of such nanocrystals and also results in a dramatic high visible-light photocatalytic activity. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000335984700022 |
Publication Date |
2014-04-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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ISSN |
1359-7345;1364-548X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
6.319 |
Times cited |
19 |
Open Access |
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|
Notes |
|
Approved |
Most recent IF: 6.319; 2014 IF: 6.834 |
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Call Number |
UA @ lucian @ c:irua:117690 |
Serial |
2428 |
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Permanent link to this record |
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Author |
Shan, L.; Punniyakoti, S.; Van Bael, M.J.; Temst, K.; Van Bael, M.K.; Ke, X.; Bals, S.; Van Tendeloo, G.; D'Olieslaeger, M.; Wagner, P.; Haenen, K.; Boyen, H.G.; |
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Title |
Homopolymers as nanocarriers for the loading of block copolymer micelles with metal salts : a facile way to large-scale ordered arrays of transition-metal nanoparticles |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
J Mater Chem C |
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Volume |
2 |
Issue |
4 |
Pages |
701-707 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
A new and facile approach is presented for generating quasi-regular patterns of transition metal-based nanoparticles on flat substrates exploiting polystyrene-block-poly2vinyl pyridine (PS-b-P2VP) micelles as intermediate templates. Direct loading of such micellar nanoreactors by polar transition metal salts in solution usually results in nanoparticle ensembles exhibiting only short range order accompanied by broad distributions of particle size and inter-particle distance. Here, we demonstrate that the use of P2VP homopolymers of appropriate length as molecular carriers to transport precursor salts into the micellar cores can significantly increase the degree of lateral order within the final nanoparticle arrays combined with a decrease in spreading in particle size. Thus, a significantly extended range of materials is now available which can be exploited to study fundamental properties at the transition from clusters to solids by means of well-organized, well-separated, size-selected metal and metal oxide nanostructures. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000329069900015 |
Publication Date |
2013-11-12 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
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ISSN |
2050-7526;2050-7534; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.256 |
Times cited |
5 |
Open Access |
Not_Open_Access |
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|
Notes |
FWO projects G.0456.12; 50 G.0346.09N; Methusalem project "NANO |
Approved |
Most recent IF: 5.256; 2014 IF: 4.696 |
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Call Number |
UA @ lucian @ c:irua:113734 |
Serial |
1489 |
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Permanent link to this record |
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Author |
Reynaud, M.; Rousse, G.; Abakumov, A.M.; Sougrati, M.T.; Van Tendeloo, G.; Chotard, J.-N.; Tarascon, J.-M. |
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Title |
Design of new electrode materials for Li-ion and Na-ion batteries from the bloedite mineral Na2Mg(SO4)2\cdot4H2O |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Journal of materials chemistry A : materials for energy and sustainability |
Abbreviated Journal |
J Mater Chem A |
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Volume |
2 |
Issue |
8 |
Pages |
2671-2680 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Mineralogy offers a large database to search for Li- or Na-based compounds having suitable structural features for acting as electrode materials, LiFePO4 being one example. Here we further explore this avenue and report on the electrochemical properties of the bloedite type compounds Na2M(SO4)(2)center dot 4H(2)O (M = Mg, Fe, Co, Ni, Zn) and their dehydrated phases Na2M(SO4)(2) (M = Fe, Co), whose structures have been solved via complementary synchrotron X-ray diffraction, neutron powder diffraction and transmission electron microscopy. Among these compounds, the hydrated and anhydrous iron-based phases show electrochemical activity with the reversible release/uptake of 1 Na+ or 1 Li+ at high voltages of similar to 3.3 V vs. Na+/Na-0 and similar to 3.6 V vs. Li+/Li-0, respectively. Although the reversible capacities remain lower than 100 mA h g(-1), we hope this work will stress further the importance of mineralogy as a source of inspiration for designing eco-efficient electrode materials. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000331247500031 |
Publication Date |
2013-11-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2050-7488;2050-7496; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.867 |
Times cited |
56 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 8.867; 2014 IF: 7.443 |
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Call Number |
UA @ lucian @ c:irua:115807 |
Serial |
659 |
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Permanent link to this record |
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Author |
Alaria, J.; Borisov, P.; Dyer, M.S.; Manning, T.D.; Lepadatu, S.; Cain, M.G.; Mishina, E.D.; Sherstyuk, N.E.; Ilyin, N.A.; Hadermann, J.; Lederman, D.; Claridge, J.B.; Rosseinsky, M.J.; |
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Title |
Engineered spatial inversion symmetry breaking in an oxide heterostructure built from isosymmetric room-temperature magnetically ordered components |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Chemical science |
Abbreviated Journal |
Chem Sci |
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Volume |
5 |
Issue |
4 |
Pages |
1599-1610 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
Royal Society of Chemistry |
Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000332467400044 |
Publication Date |
2014-01-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
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ISSN |
2041-6520;2041-6539; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.668 |
Times cited |
24 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 8.668; 2014 IF: 9.211 |
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Call Number |
UA @ lucian @ c:irua:117064 |
Serial |
1045 |
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Permanent link to this record |
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Author |
Mees, M.J.; Pourtois, G.; Rosciano, F.; Put, B.; Vereecken, P.M.; Stesmans, A. |
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Title |
First-principles material modeling of solid-state electrolytes with the spinel structure |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
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Issue |
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Pages |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Ionic diffusion through the novel (AlxMg1-2xLix)Al2O4 spinel electrolyte is investigated using first-principles calculations, combined with the Kinetic Monte Carlo algorithm. We observe that the ionic diffusion increases with the lithium content x. Furthermore, the structural parameters, formation enthalpies and electronic structures of (AlxMg1-2xLix)Al2O4 are calculated for various stoichiometries. The overall results indicate the (AlxMg1-2xLix)Al2O4 stoichiometries x = 0.2...0.3 as most promising. The (AlxMg1-2xLix)Al2O4 electrolyte is a potential candidate for the all-spinel solid-state battery stack, with the material epitaxially grown between well-known spinel electrodes, such as LiyMn2O4 and Li4+3yTi5O12 (y = 0...1). Due to their identical crystal structure, a good electrolyte-electrode interface is expected. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000332395700048 |
Publication Date |
2014-02-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.123 |
Times cited |
8 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
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Call Number |
UA @ lucian @ c:irua:128893 |
Serial |
4520 |
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Permanent link to this record |
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Author |
Amini, M.N.; Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. |
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Title |
The origin of p-type conductivity in ZnM2O4 (M = Co, Rh, Ir) spinels |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
16 |
Issue |
6 |
Pages |
2588-2596 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
ZnM2O4 (M = Co, Rh, Ir) spinels are considered as a class of potential p-type transparent conducting oxides (TCOs). We report the formation energy of acceptor-like defects using first principles calculations with an advanced hybrid exchange-correlation functional (HSE06) within density functional theory (DFT). Due to the discrepancies between the theoretically obtained band gaps with this hybrid functional and the – scattered – experimental results, we also perform GW calculations to support the validity of the description of these spinels with the HSE06 functional. The considered defects are the cation vacancy and antisite defects, which are supposed to be the leading source of disorder in the spinel structures. We also discuss the band alignments in these spinels. The calculated formation energies indicate that the antisite defects ZnM (Zn replacing M, M = Co, Rh, Ir) and VZn act as shallow acceptors in ZnCo2O4, ZnRh2O4 and ZnIr2O4, which explains the experimentally observed p-type conductivity in those systems. Moreover, our systematic study indicates that the ZnIr antisite defect has the lowest formation energy in the group and it corroborates the highest p-type conductivity reported for ZnIr2O4 among the group of ZnM2O4 spinels. To gain further insight into factors affecting the p-type conductivity, we have also investigated the formation of localized small polarons by calculating the self-trapping energy of the holes. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000329926700040 |
Publication Date |
2013-12-03 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
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|
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.123 |
Times cited |
47 |
Open Access |
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|
Notes |
Fwo; Goa; Hercules |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
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Call Number |
UA @ lucian @ c:irua:114829 |
Serial |
2525 |
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Permanent link to this record |
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Author |
Verberck, B.; Okazaki, T.; Tarakina, N.V. |
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Title |
Ordered and disordered packing of coronene molecules in carbon nanotubes |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
15 |
Issue |
41 |
Pages |
18108-18114 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Monte Carlo simulations of coronene molecules in single-walled carbon nanotubes (SWCNTs) and dicoronylene molecules in SWCNTs are performed. Depending on the diameter D of the encapsulating SWCNT, regimes favoring the formation of ordered, one-dimensional (1D) stacks of tilted molecules (D <= 1.7 nm for coronene@SWCNT, 1.5 nm <= D <= 1.7 nm for dicoronylene@SWCNT) and regimes with disordered molecular arrangements and increased translational mobilities enabling the thermally induced polymerization of neighboring molecules resulting in the formation of graphene nanoribbons (GNRs) are observed. The results show that the diameter of the encapsulating nanotube is a crucial parameter for the controlled synthesis of either highly ordered 1D structures or GNR precursors. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000325400600045 |
Publication Date |
2013-09-05 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.123 |
Times cited |
9 |
Open Access |
|
|
|
Notes |
; B.V. is a Postdoctoral Fellow of the Research Foundation Flanders (FWO-VI). N.V.T. acknowledges funding by the Bavarian Ministry of Sciences, Research and the Arts. ; |
Approved |
Most recent IF: 4.123; 2013 IF: 4.198 |
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Call Number |
UA @ lucian @ c:irua:112212 |
Serial |
2502 |
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Permanent link to this record |
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Author |
Houssa, M.; van den Broek, B.; Scalise, E.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. |
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Title |
An electric field tunable energy band gap at silicene/(0001) ZnS interfaces |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
|
Volume |
15 |
Issue |
11 |
Pages |
3702-3705 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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|
Abstract |
The interaction of silicene, the silicon counterpart of graphene, with (0001) ZnS surfaces is investigated theoretically, using first-principles simulations. The charge transfer occurring at the silicene/(0001) ZnS interface leads to the opening of an indirect energy band gap of about 0.7 eV in silicene. Remarkably, the nature (indirect or direct) and magnitude of the energy band gap of silicene can be controlled by an external electric field: the energy gap is predicted to become direct for electric fields larger than about 0.5 V angstrom(-1), and the direct energy gap decreases approximately linearly with the applied electric field. The predicted electric field tunable energy band gap of the silicene/(0001) ZnS interface is very promising for its potential use in nanoelectronic devices. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
|
Wos |
000315165100002 |
Publication Date |
2013-01-29 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.123 |
Times cited |
74 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 4.123; 2013 IF: 4.198 |
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|
Call Number |
UA @ lucian @ c:irua:107702 |
Serial |
94 |
|
Permanent link to this record |
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Author |
Hadad, C.; Ke, X.; Carraro, M.; Sartorel, A.; Bittencourt, C.; Van Tendeloo, G.; Bonchio, M.; Quintana, M.; Prato, M. |
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Title |
Positive graphene by chemical design : tuning supramolecular strategies for functional surfaces |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Chemical communications |
Abbreviated Journal |
Chem Commun |
|
|
Volume |
50 |
Issue |
7 |
Pages |
885-887 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
A diazonium based-arylation reaction was efficiently used for the covalent addition of 4-amino-N,N,N-trimethylbenzene ammonium to stable dispersions of few layer graphene (FLG) yielding an innovative FLG platform with positive charges to immobilize inorganic polyanions. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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|
Language |
|
Wos |
000328884500036 |
Publication Date |
2013-11-08 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1359-7345;1364-548X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
6.319 |
Times cited |
19 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 6.319; 2014 IF: 6.834 |
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|
Call Number |
UA @ lucian @ c:irua:113733 |
Serial |
2678 |
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Permanent link to this record |
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Author |
Vasiliev, R.B.; Babynina, A.V.; Maslova, O.A.; Rumyantseva, M.N.; Ryabova, L.I.; Dobrovolsky, A.A.; Drozdov, K.A.; Khokhlov, D.R.; Abakumov, A.M.; Gaskov, A.M. |
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Title |
Photoconductivity of nanocrystalline SnO2 sensitized with colloidal CdSe quantum dots |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
J Mater Chem C |
|
|
Volume |
1 |
Issue |
5 |
Pages |
1005-1010 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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|
Abstract |
A highly reproducible photoresponse is observed in nanocrystalline SnO2 thick films sensitized with CdSe quantum dots. The effect of the SnO2 matrix microstructure on the photoconductivity kinetics and photoresponse amplitude is demonstrated. The photoresponse of the sensitized SnO2 thick films reaches more than two orders of magnitude under illumination with the wavelength of the excitonic transition of the quantum dots. Long-term photoconductivity kinetics and photoresponse dependence on illumination intensity reveal power-law behavior inherent to the disordered nature of SnO2. The photoconductivity of the samples rises with the coarsening of the granular structure of the SnO2 matrix. At the saturation region, the photoresponse amplitude remains stable under 10(4) pulses of illumination switching, demonstrating a remarkably high stability. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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|
Language |
|
Wos |
000314803600016 |
Publication Date |
2012-11-14 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2050-7526;2050-7534; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
5.256 |
Times cited |
13 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 5.256; 2013 IF: NA |
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|
Call Number |
UA @ lucian @ c:irua:107705 |
Serial |
2610 |
|
Permanent link to this record |
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Author |
Simon, Q.; Barreca, D.; Gasparotto, A.; Maccato, C.; Montini, T.; Gombac, V.; Fornasiero, P.; Lebedev, O.I.; Turner, S.; Van Tendeloo, G. |
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Title |
Vertically oriented CuO/ZnO nanorod arrays : from plasma-assisted synthesis to photocatalytic H2 production |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Journal of materials chemistry |
Abbreviated Journal |
J Mater Chem |
|
|
Volume |
22 |
Issue |
23 |
Pages |
11739-11747 |
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|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
1D CuO/ZnO nanocomposites were grown on Si(100) substrates by means of an original two-step synthetic strategy. ZnO nanorod (NR) arrays were initially deposited by plasma enhanced-chemical vapor deposition (PE-CVD) from an ArO2 atmosphere. Subsequently, tailored amounts of CuO were dispersed over zinc oxide matrices by radio frequency (RF)-sputtering of Cu from Ar plasmas, followed by thermal treatment in air. A thorough characterization of the obtained systems was carried out by X-ray photoelectron and X-ray excited-Auger electron spectroscopies (XPS and XE-AES), glancing incidence X-ray diffraction (GIXRD), field emission-scanning electron microscopy (FE-SEM), energy dispersive X-ray spectroscopy (EDXS), atomic force microscopy (AFM), transmission electron microscopy (TEM), electron diffraction (ED) and energy filtered-TEM (EF-TEM). Pure and highly oriented CuO/ZnO NR arrays, free from ternary ZnCuO phases and characterized by a copper(II) oxide content controllable as a function of the adopted RF-power, were successfully obtained. Interestingly, the structural relationships between the two oxides at the CuO/ZnO interface were found to depend on the overall CuO loading. The obtained nanocomposites displayed promising photocatalytic performances in H2 production by reforming of ethanolwater solutions under simulated solar illumination, paving the way to the sustainable conversion of solar light into chemical energy. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Cambridge |
Editor |
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|
Language |
|
Wos |
000304351400046 |
Publication Date |
2012-04-05 |
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|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0959-9428;1364-5501; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
|
Times cited |
74 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
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|
Call Number |
UA @ lucian @ c:irua:98382 |
Serial |
3840 |
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Permanent link to this record |
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Author |
Narayanan, V.; Lommens, P.; De Buysser, K.; Vanpoucke, D.E.P.; Huehne, R.; Molina, L.; Van Tendeloo, G.; van der Voort, P.; Van Driessche, I. |
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Title |
Aqueous CSD approach for the growth of novel, lattice-tuned LaxCe1-xO\delta epitaxial layers |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Journal of materials chemistry |
Abbreviated Journal |
J Mater Chem |
|
|
Volume |
22 |
Issue |
17 |
Pages |
8476-8483 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Lanthanumcerium oxide (LCO) films were deposited on Ni-5%W substrates by chemical solution deposition (CSD) from water-based precursors. LCO films containing different ratios of lanthanum and cerium ions (from CeO2 to La2Ce2O7) were prepared. The composition of the layers was optimized towards the formation of LCO buffer layers, lattice-matched with the superconducting YBa2Cu3Oy layer, useful for the development of coated conductors. Single, crack-free LCO layers with a thickness of up to 140 nm could be obtained in a single deposition step. The crystallinity and microstructure of these lattice-matched LCO layers were studied by X-ray diffraction techniques, RHEED and SEM. We find that only layers with thickness below 100 nm show a crystalline top surface although both thick and thin layers show good biaxial texture in XRD. On the most promising layers, AFM and (S)TEM were performed to further evaluate their morphology. The overall surface roughness varies between 3.9 and 7.5 nm, while the layers appear much more dense than the frequently used La2Zr2O7 (LZO) systems, showing much smaller nanovoids (12 nm) than the latter system. Their effective buffer layer action was studied using XPS. The thin LCO layers supported the growth of superconducting YBCO deposited using PLD methods. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000302367500044 |
Publication Date |
2012-03-20 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0959-9428;1364-5501; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
|
Times cited |
24 |
Open Access |
|
|
|
Notes |
Iap |
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:96960 |
Serial |
148 |
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Permanent link to this record |
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Author |
Sliem, M.A.; Turner, S.; Heeskens, D.; Kalidindi, S.B.; Van Tendeloo, G.; Muhler, M.; Fischer, R.A. |
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Title |
Preparation, microstructure characterization and catalytic performance of Cu/ZnO and ZnO/Cu composite nanoparticles for liquid phase methanol synthesis |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
14 |
Issue |
22 |
Pages |
8170-8178 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Stearate@Cu/ZnO nanocomposite particles with molar ratios of ZnO ∶ Cu = 2 and 5 are synthesized by reduction of the metalorganic Cu precursor [Cu{(OCH(CH3)CH2N(CH3)2)}2] in the presence of stearate@ZnO nanoparticles. In the case of ZnO ∶ Cu = 5, high-angle annular dark field-scanning transmission electron microscopy (HAADF-STEM) combined with electron-energy-loss-spectroscopy (EELS) as well as attenuated total reflection Fourier transform infrared (ATR-IR) spectroscopy are used to localize the small amount of Cu deposited on the surface of 35 nm sized stearate@ZnO particles. For ZnO ∶ Cu = 2, the microstructure of the nanocomposites after catalytic activity testing is characterized by HAADF-STEM techniques. This reveals the construction of large Cu nanoparticles (2050 nm) decorated by small ZnO nanoparticles (35 nm). The catalytic activity of both composites for the synthesis of methanol from syn gas is evaluated. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000304102200033 |
Publication Date |
2012-04-16 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.123 |
Times cited |
16 |
Open Access |
|
|
|
Notes |
Fwo |
Approved |
Most recent IF: 4.123; 2012 IF: 3.829 |
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|
Call Number |
UA @ lucian @ c:irua:98377 |
Serial |
2702 |
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Permanent link to this record |
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Author |
Kalidindi, S.B.; Wiktor, C.; Ramakrishnan, A.; Weßing, J.; Schneemann, A.; Van Tendeloo, G.; Fischer, R.A. |
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Title |
Lewis base mediated efficient synthesis and solvation-like host-guest chemistry of covalent organic framework-1 |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Chemical communications |
Abbreviated Journal |
Chem Commun |
|
|
Volume |
49 |
Issue |
5 |
Pages |
463-465 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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|
Abstract |
N-Lewis base mediated room temperature synthesis of covalent organic frameworks (COFs) starting from a solution of building blocks instead of partially soluble building blocks was developed. This protocol shifts COF synthetic chemistry from sealed tubes to open beakers. Non-conventional inclusion compounds of COF-1 were obtained by vapor phase infiltration of ferrocene and azobenzene, and solvation like effects were established. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000312193100007 |
Publication Date |
2012-11-06 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1359-7345;1364-548X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
6.319 |
Times cited |
17 |
Open Access |
|
|
|
Notes |
262348 Esmi |
Approved |
Most recent IF: 6.319; 2013 IF: 6.718 |
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|
Call Number |
UA @ lucian @ c:irua:105953 |
Serial |
1815 |
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Permanent link to this record |
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Author |
Quintana, M.; Grzelczak, M.; Spyrou, K.; Kooi, B.; Bals, S.; Van Tendeloo, G.; Rudolf, P.; Prato, M. |
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Title |
Production of large graphene sheets by exfoliation of graphite under high power ultrasound in the presence of tiopronin |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Chemical communications |
Abbreviated Journal |
Chem Commun |
|
|
Volume |
48 |
Issue |
100 |
Pages |
12159-12161 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Under ultrasonication, the production of high quality graphene layers by exfoliation of graphite was achieved via addition of tiopronin as an antioxidant. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000311411100003 |
Publication Date |
2012-10-09 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1359-7345;1364-548X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
6.319 |
Times cited |
39 |
Open Access |
|
|
|
Notes |
This work was financially supported by the University of Trieste, INSTM, Italian Ministry of Education MIUR (cofin Prot. 20085M27SS) and by the "Graphene-based electronics'' research program of the Foundation for Fundamental Research on Matter (FOM). Part of this work was supported by funding from the ERC grant No 246791COUNTATOMS. MQ acknowledges the financial support from CONACyT CB-2011-01-166914 and FAI-UASLP. |
Approved |
Most recent IF: 6.319; 2012 IF: 6.378 |
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|
Call Number |
UA @ lucian @ c:irua:105230 |
Serial |
2724 |
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Permanent link to this record |
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Author |
Esken, D.; Noei, H.; Wang, Y.; Wiktor, C.; Turner, S.; Van Tendeloo, G.; Fischer, R.A. |
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Title |
ZnO@ZIF-8 : stabilization of quantum confined ZnO nanoparticles by a zinc methylimidazolate framework and their surface structural characterization probed by CO2 adsorption |
Type |
A1 Journal article |
|
Year |
2011 |
Publication |
Journal of materials chemistry |
Abbreviated Journal |
J Mater Chem |
|
|
Volume |
21 |
Issue |
16 |
Pages |
5907-5915 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The microporous and activated zeolitic imidazolate framework (Zn(MeIM)2; MeIM = imidazolate-2-methyl; ZIF-8) was loaded with the MOCVD precursor diethyl zinc [Zn(C2H5)2]. Exposure of ZIF-8 to the vapour of the volatile organometallic molecule resulted in the formation of the inclusion compound [Zn(C2H5)2]0.38@ZIF-8 revealing two precursor molecules per cavity. In a second step the obtained material was treated with oxygen (5 vol% in argon) at various temperatures (oxidative annealing) to achieve the composite material ZnO0.35@ZIF-8. The new material was characterized with powder XRD, FT-IR, UV-vis, solid state NMR, elemental analysis, N2 sorption measurements, and transmission electron microscopy. The data give evidence for the presence of nano-sized ZnO particles stabilized by ZIF-8 showing a blue-shift of the UV-vis absorption caused by quantum size effect (QSE). The surface structure and reactivity of embedded ZnO nanoparticles were characterized via carbon dioxide adsorption at different temperatures monitored by ultra-high vacuum FTIR techniques. It was found that the surface of ZnO nanoparticles is dominated by polar OZnO and ZnZnO facets as well as by defect sites, which all exhibit high reactivity towards CO2 activation forming various adsorbed carbonate and chemisorbed CO2δ− species. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000289260000012 |
Publication Date |
2011-03-19 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
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ISSN |
0959-9428;1364-5501; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
|
Times cited |
76 |
Open Access |
|
|
|
Notes |
Esteem 026019 |
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:88641 |
Serial |
3936 |
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Permanent link to this record |
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Author |
Ao, Z.M.; Hernández-Nieves, A.D.; Peeters, F.M.; Li, S. |
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Title |
The electric field as a novel switch for uptake/release of hydrogen for storage in nitrogen doped graphene |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
|
Volume |
14 |
Issue |
4 |
Pages |
1463-1467 |
|
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
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Abstract |
Nitrogen-doped graphene was recently synthesized and was reported to be a catalyst for hydrogen dissociative adsorption under a perpendicular applied electric field (F). In this work, the diffusion of H atoms on N-doped graphene, in the presence and absence of an applied perpendicular electric field, is studied using density functional theory. We demonstrate that the applied field can significantly facilitate the binding of hydrogen molecules on N-doped graphene through dissociative adsorption and diffusion on the surface. By removing the applied field the absorbed H atoms can be released efficiently. Our theoretical calculation indicates that N-doped graphene is a promising hydrogen storage material with reversible hydrogen adsorption/desorption where the applied electric field can act as a switch for the uptake/release processes. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000298754500018 |
Publication Date |
2011-11-21 |
|
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.123 |
Times cited |
67 |
Open Access |
|
|
|
Notes |
; Financial support of the Vice-Chancellor's Postdoctoral Research Fellowship Program (SIR50/PS19184) and the ECR grant (SIR30/PS24201) from the University of New South Wales are acknowledged. This work is also supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). ; |
Approved |
Most recent IF: 4.123; 2012 IF: 3.829 |
|
|
Call Number |
UA @ lucian @ c:irua:96266 |
Serial |
3578 |
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Permanent link to this record |
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Author |
Zeng, Y.I.; Menghini, M.; Li, D.Y.; Lin, S.S.; Ye, Z.Z.; Hadermann, J.; Moorkens, T.; Seo, J.W.; Locquet, J.-P.; van Haesendonck, C. |
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Title |
Unexpected optical response of single ZnO nanowires probed using controllable electrical contacts |
Type |
A1 Journal article |
|
Year |
2011 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
|
Volume |
13 |
Issue |
15 |
Pages |
6931-6935 |
|
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
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Abstract |
Relying on combined electron-beam lithography and lift-off methods Au/Ti bilayer electrical contacts were attached to individual ZnO nanowires (NWs) that were grown by a vapor phase deposition method. Reliable Schottky-type as well as ohmic contacts were obtained depending on whether or not an ion milling process was used. The response of the ZnO NWs to ultraviolet light was found to be sensitive to the type of contacts. The intrinsic electronic properties of the ZnO NWs were studied in a field-effect transistor configuration. The transfer characteristics, including gate threshold voltage, hysteresis and operational mode, were demonstrated to unexpectedly respond to visible light. The origin of this effect could be accounted for by the presence of point defects in the ZnO NWs. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
|
Wos |
000288951000019 |
Publication Date |
2011-03-14 |
|
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.123 |
Times cited |
7 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 4.123; 2011 IF: 3.573 |
|
|
Call Number |
UA @ lucian @ c:irua:89378 |
Serial |
3807 |
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Permanent link to this record |