NANOlab Center of Excellence literature database -- Query Results

	NANOlab Center of Excellence literature database Home \| Show All \| Simple Search \| Advanced Search	Login Quick Search: Field: contains: ...
	241–270 of 381 records found matching your query (RSS):

Select All Deselect All

<< 1 2 3 4 5 6 7 8 9 10 11 12 13 >>

List View

Citations

Details

	Records
	Author	de Sena, S.H.R.; Pereira, J.M.; Peeters, F.M.; Farias, G.A.
	Title	Topological confinement in trilayer graphene			Type	A1 Journal article
	Year	2014	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	89	Issue	3	Pages	035420-35425
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We calculate the spectrum of states that are localized at the interface between two regions of opposite bias in trilayer graphene (TLG). These potential profiles, also known as potential kinks, have been predicted to support two different branches of localized states for the case of bilayer graphene, and show similarities to the surface states of topological insulators. On the other hand, we found that ABC stacked TLG exhibits three different unidimensional branches of states in each valley that are confined to the kink interface. They have the property E(k(y)) = -E(-k(y)) when belonging to the same valley and E-K(k(y)) = -E-K' (-k(y)). A kink-antikink potential profile opens a gap in the spectrum of these one-dimensional states.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000332220800005	Publication Date	2014-01-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	4	Open Access
	Notes	; This work was supported by the Brazilian Council for Research (CNPq-PRONEX), the Flemish Science Foundation (FWO-Vl), and the Bilateral project between CNPq and FWO-Vl and the Brazilian program Science Without Borders (CsF). ;			Approved	Most recent IF: 3.836; 2014 IF: 3.736
	Call Number	UA @ lucian @ c:irua:115830			Serial	3676
Permanent link to this record



	Author	Çakir, D.; Sahin, H.; Peeters, F.M.
	Title	Tuning of the electronic and optical properties of single-layer black phosphorus by strain			Type	A1 Journal article
	Year	2014	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	90	Issue	20	Pages	205421
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using first principles calculations we showed that the electronic and optical properties of single-layer black phosphorus (BP) depend strongly on the applied strain. Due to the strong anisotropic atomic structure of BP, its electronic conductivity and optical response are sensitive to the magnitude and the orientation of the applied strain. We found that the inclusion of many body effects is essential for the correct description of the electronic properties of monolayer BP; for example, while the electronic gap of strainless BP is found to be 0.90 eV by using semilocal functionals, it becomes 2.31 eV when many-body effects are taken into account within the G(0)W(0) scheme. Applied tensile strain was shown to significantly enhance electron transport along zigzag direction of BP. Furthermore, biaxial strain is able to tune the optical band gap of monolayer BP from 0.38 eV (at -8% strain) to 2.07 eV (at 5.5%). The exciton binding energy is also sensitive to the magnitude of the applied strain. It is found to be 0.40 eV for compressive biaxial strain of -8%, and it becomes 0.83 eV for tensile strain of 4%. Our calculations demonstrate that the optical response of BP can be significantly tuned using strain engineering which appears as a promising way to design novel photovoltaic devices that capture a broad range of solar spectrum.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000345642000015	Publication Date	2014-11-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	219	Open Access
	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. H.S. is supported by a FWO Pegasus Marie Curie-long Fellowship. D.C. is supported by a FWO Pegasus-short Marie Curie Fellowship. ;			Approved	Most recent IF: 3.836; 2014 IF: 3.736
	Call Number	UA @ lucian @ c:irua:122203			Serial	3752
Permanent link to this record



	Author	Chen, Y.; Shanenko, A.A.; Peeters, F.M.
	Title	Vortex anomaly in low-dimensional fermionic condensates : quantum confinement breaks chirality			Type	A1 Journal article
	Year	2014	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	89	Issue	5	Pages	054513-54515
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Chiral fermions are responsible for low-temperature properties of vortices in fermionic condensates, both superconducting (charged) and superfluid (neutral). One of the most striking consequences of this fact is that the core of a single-quantum vortex collapses at low temperatures, T -> 0 (i.e., the Kramer-Pesch effect for superconductors), due to the presence of chiral quasiparticles in the vortex-core region. We show that the situation changes drastically for fermionic condensates confined in quasi-one-dimensional and quasi-two-dimensional geometries. Here quantum confinement breaks the chirality of in-core fermions. As a result, instead of the ultimate shrinking, the core of a single-quantum vortex extends at low temperatures, and the condensate profile surprisingly mimics the multiquantum vortex behavior. Our findings are relevant for nanoscale superconductors, such as recent metallic nanoislands on silicon, and also for ultracold superfluid Fermi gases in cigar-shaped and pancake-shaped atomic traps.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000332396800005	Publication Date	2014-02-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	5	Open Access
	Notes	; This work was supported by the “Odysseus” Program of the Flemish Government, the Flemish Science Foundation (FWO-Vl), the Methusalem Program, and the National Science Foundation of China under Grant No. NSFC-11304134. A. A. S. acknowledges the support of Brazilian agencies CNPq and FACEPE (Grant No. APQ-0589-1.05/08). ;			Approved	Most recent IF: 3.836; 2014 IF: 3.736
	Call Number	UA @ lucian @ c:irua:115822			Serial	3850
Permanent link to this record



	Author	Shi, H.; Frenzel, J.; Martinez, G.T.; Van Rompaey, S.; Bakulin, A.; Kulkova, A.; Van Aert, S.; Schryvers, D.
	Title	Site occupation of Nb atoms in ternary Ni-Ti-Nb shape memory alloys			Type	A1 Journal article
	Year	2014	Publication	Acta materialia	Abbreviated Journal	Acta Mater
	Volume	74	Issue		Pages	85-95
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Nb occupancy in the austenite B2-NiTi matrix and Ti2Ni phase in NiTiNb shape memory alloys was investigated by aberration-corrected scanning transmission electron microscopy and precession electron diffraction. In both cases, Nb atoms were found to prefer to occupy the Ti rather than Ni sites. A projector augmented wave method within density functional theory was used to calculate the atomic and electronic structures of the austenitic B2-NiTi matrix phase and the Ti2Ni precipitates both with and without addition of Nb. The obtained formation energies and analysis of structural and electronic characteristics explain the preference for Ti sites for Nb over Ni sites.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000338621400009	Publication Date	2014-05-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1359-6454;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.301	Times cited	21	Open Access
	Notes				Approved	Most recent IF: 5.301; 2014 IF: 4.465
	Call Number	UA @ lucian @ c:irua:118334			Serial	3028
Permanent link to this record



	Author	Li, K.; Béché, A.; Song, M.; Sha, G.; Lu, X.; Zhang, K.; Du, Y.; Ringer, S.P.; Schryvers, D.
	Title	Atomistic structure of Cu-containing \beta" precipitates in an Al-Mg-Si-Cu alloy			Type	A1 Journal article
	Year	2014	Publication	Scripta materialia	Abbreviated Journal	Scripta Mater
	Volume	75	Issue		Pages	86-89
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The beta '' precipitates in a peak-aged Al-Mg-Si-Cu alloy were measured with an average composition of 28.6Al-38.7Mg-26.5Si-5.17Cu (at.%) using atom probe tomography. High-angle annular dark-field observations revealed that Cu incompletely substitutes for the Mg-1 and Si-3 columns, preferentially for one column in each pair of Si-3. Cu-free Si columns form a parallelogram-shaped network that constitutes the basis of subsequent precipitates in the system, with a = 0.37 nm, b = 0.38 nm, gamma = 113 degrees and c = 0.405 nm. (C) 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000331025200022	Publication Date	2013-12-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1359-6462;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.747	Times cited	22	Open Access
	Notes				Approved	Most recent IF: 3.747; 2014 IF: 3.224
	Call Number	UA @ lucian @ c:irua:115749			Serial	201
Permanent link to this record



	Author	Wang, X.; Li, K.; Schryvers, D.; Verlinden, B.; Van Humbeeck, J.
	Title	R-phase transition and related mechanical properties controlled by low-temperature aging treatment in a Ti50.8 at.% Ni thin wire			Type	A1 Journal article
	Year	2014	Publication	Scripta materialia	Abbreviated Journal	Scripta Mater
	Volume	72-73	Issue		Pages	21-24
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	A cold-drawn Ti50.8 at.% Ni wire was annealed at 600 °C for 30 min, followed by aging at 250 °C for different times. A microstructure with small grains and nanoscaled precipitates was obtained. The thermally induced martensite transformation is suppressed in the samples aged for 4 h or longer, leaving a one-stage R-phase transition between −150 and +150 °C. The transformation behavior, work output and recovery stress associated with the R-phase transition are presented.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000329148500006	Publication Date	2013-10-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1359-6462;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.747	Times cited	27	Open Access
	Notes	Fwo			Approved	Most recent IF: 3.747; 2014 IF: 3.224
	Call Number	UA @ lucian @ c:irua:111847			Serial	2806
Permanent link to this record



	Author	Yin, S.; Tian, H.; Ren, Z.; Wei, X.; Chao, C.; Pei, J.; Li, X.; Xu, G.; Shen, G.; Han, G.
	Title	Octahedral-shaped perovskite nanocrystals and their visible-light photocatalytic activity			Type	A1 Journal article
	Year	2014	Publication	Chemical communications	Abbreviated Journal	Chem Commun
	Volume	50	Issue	45	Pages	6027-6030
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000335984700022	Publication Date	2014-04-15
	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
	Call Number	UA @ lucian @ c:irua:117690			Serial	2428
Permanent link to this record



	Author	Hadad, C.; Ke, X.; Carraro, M.; Sartorel, A.; Bittencourt, C.; Van Tendeloo, G.; Bonchio, M.; Quintana, M.; Prato, M.
	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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	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
	Call Number	UA @ lucian @ c:irua:113733			Serial	2678
Permanent link to this record



	Author	Rodríguez-Fernández, D.; Altantzis, T.; Heidari, H.; Bals, S.; Liz-Marzan, L.M.
	Title	A protecting group approach toward synthesis of Au-silica Janus nanostars			Type	A1 Journal article
	Year	2014	Publication	Chemical communications	Abbreviated Journal	Chem Commun
	Volume	50	Issue	1	Pages	79-81
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The concept of protecting groups, widely used in organic chemistry, has been applied for the synthesis of Au-silica Janus stars, in which gold branches protrude from one half of Au-silica Janus spheres. This configuration opens up new possibilities to apply the plasmonic properties of gold nanostars, as well as a variety of chemical functionalizations on the silica component.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000327606000017	Publication Date	2013-10-22
	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	26	Open Access	OpenAccess
	Notes	262348 Esmi; 335078 Colouratom; 267867 Plasmaquo; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot);			Approved	Most recent IF: 6.319; 2014 IF: 6.834
	Call Number	UA @ lucian @ c:irua:112774			Serial	2732
Permanent link to this record



	Author	Matuszewski, K.; Matysiak, H.; Jaroszewicz, J.; de Nolf, W.; Kubiak, K.; Kurzydlowski, K.J.
	Title	Influence of Bridgman process conditions on microstructure and porosity of single crystal Ni-base superalloy CMSX-4			Type	A1 Journal article
	Year	2014	Publication	International journal of cast metals research	Abbreviated Journal
	Volume	27	Issue	6	Pages	329-335
	Keywords	A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Synchrotron radiation micro-X-ray fluorescence and micro-X-ray diffraction analysis, micro-computed tomography and transmission electron microscopy were used to investigate the microstructure of turbine blades made of a second generation nickel based superalloy CMSX-4 manufactured by investment casting process via Bridgman technique. The dependence of microstructure on process parameters, among others, on the withdrawal rate was analysed. The results set the stage for optimising the microstructure of the blades in terms of their mechanical properties.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000346143500002	Publication Date	2014-04-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1364-0461	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:122745			Serial	8089
Permanent link to this record



	Author	Van Gaens, W.; Bruggeman, P.J.; Bogaerts, A.
	Title	Numerical analysis of the NO and O generation mechanism in a needle-type plasma jet			Type	A1 Journal article
	Year	2014	Publication	New journal of physics	Abbreviated Journal	New J Phys
	Volume	16	Issue		Pages	063054
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this paper we study two cold atmospheric pressure plasma jets, operating in Ar + 2% air, with a different electrode geometry but with the same power dissipated in the plasma. The density profiles of the biomedically active NO and O species throughout the plasma jet, previously obtained by laser diagnostics, are calculated by means of a zero-dimensional semi-empirical reaction kinetics model. A good agreement between the calculated and measured data is demonstrated. Furthermore, the most probable spatial power distribution in an RF driven plasma jet is obtained for the first time by comparing measured and calculated species density profiles. This was possible due to the strong effect of the power distribution on the NO and O density profiles. In addition the dominant reaction pathways for both the NO and the O species are identified. The model allows us to obtain key information on the reactive species production inside the jet, which is difficult to access by laser diagnostics in a coaxial geometry. Finally, we demonstrate that water impurities in the order of 100 ppm in the gas feed can have a significant effect on the spatial distribution of the NO and O density.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000339081400006	Publication Date	2014-06-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1367-2630;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.786	Times cited	34	Open Access
	Notes				Approved	Most recent IF: 3.786; 2014 IF: 3.558
	Call Number	UA @ lucian @ c:irua:117946			Serial	2392
Permanent link to this record



	Author	Jiang, W.; Zhang, Y.; Bogaerts, A.
	Title	Numerical characterization of local electrical breakdown in sub-micrometer metallized film capacitors			Type	A1 Journal article
	Year	2014	Publication	New journal of physics	Abbreviated Journal	New J Phys
	Volume	16	Issue		Pages	113036
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In metallized film capacitors, there exists an air gap of about 0.2 μm between the films, with a pressure ranging generally from 130 atm. Because of the created potential difference between the two films, a microdischarge is formed in this gap. In this paper, we use an implicit particle-in-cell Monte Carlo collision simulation method to study the discharge properties in this direct-current microdischarge with 0.2 μm gap in a range of different voltages and pressures. The discharge process is significantly different from a conventional high pressure discharge. Indeed, the high electric field due to the small gap sustains the discharge by field emission. At low applied voltage (~15 V), only the electrons are generated by field emission, while both electrons and ions are generated as a stable glow discharge at medium applied voltage (~50 V). At still higher applied voltage (~100 V), the number of electrons and ions rapidly multiplies, the electric field reverses, and the discharge changes from a glow to an arc regime.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000346763400006	Publication Date	2014-11-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1367-2630;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.786	Times cited		Open Access
	Notes				Approved	Most recent IF: 3.786; 2014 IF: 3.558
	Call Number	UA @ lucian @ c:irua:120455			Serial	2393
Permanent link to this record



	Author	Scalise, E.; Houssa, M.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A.
	Title	First-principles study of strained 2D MoS₂			Type	A1 Journal article
	Year	2014	Publication	Physica. E: Low-dimensional systems and nanostructures	Abbreviated Journal	Physica E
	Volume	56	Issue		Pages	416-421
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The electronic and vibrational properties of 2D honeycomb structures of molybdenum disulfide (MoS2) subjected to strain have been investigated using first-principles calculations based on density functional theory. We have studied the evolution of the electronic properties of bulk and layered MoS2, going down from a few layers up to a mono-layer, and next investigated the effect of bi-axial strain on their electronic structure and vibrational frequencies. Both for tensile and compressive biaxial strains, the shrinking of the energy band-gap of MoS2 with increasing level of applied strain is observed and a transition limit of the system from semiconducting to metallic is predicted to occur for strains in the range of 8-10%. We also found a progressive downshift (upshift) of both the E-2g(1) and A(1g) Raman active modes with increasing level of applied tensile (compressive) strain. Interestingly, significant changes in the curvature of the conduction and valence band near their extrema upon the application of strain are also predicted, with correlated variations of the electron and hole effective masses. These changes present interesting possibilities for engineering the electronic properties of 2D structures of MoS2. (C) 2012 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher	North-Holland	Place of Publication	Amsterdam	Editor
	Language		Wos	000330815800070	Publication Date	2012-08-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1386-9477;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.221	Times cited	72	Open Access
	Notes				Approved	Most recent IF: 2.221; 2014 IF: 2.000
	Call Number	UA @ lucian @ c:irua:115761			Serial	1220
Permanent link to this record



	Author	van Oers, C.J.; Kurttepeli, M.; Mertens, M.; Bals, S.; Meynen, V.; Cool, P.
	Title	Zeolite \beta nanoparticles based bimodal structures : mechanism and tuning of the porosity and zeolitic properties			Type	A1 Journal article
	Year	2014	Publication	Microporous and mesoporous materials: zeolites, clays, carbons and related materials	Abbreviated Journal	Micropor Mesopor Mat
	Volume	185	Issue		Pages	204-212
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
	Abstract	Despite great efforts in the research area of zeolite nanoparticles and their use in the synthesis of bimodal materials, still little is known about the impact of the synthesis conditions of the zeolite nanoparticles on its own characteristics, and on the properties and the formation mechanism of the final bimodal materials. A zeolite β nanoparticles solution is applied in a mesotemplate-free synthesis method, and the influence of the hydrothermal ageing temperature of the nanoparticles solution on both the zeolitic and porosity characteristics of the final bimodal material has been studied. Transmission electron microscopy in combination with 3-dimensional reconstructions obtained by electron tomography revealed that the zeolite β nanoparticles are connected by neck-like structures, thus creating a wormhole-like mesoporous material. Considering the zeolitic properties, a clear threshold is observed in the synthesis temperature series at 413 K. Below and at this threshold, the biporous materials show no apparent zeolitic characteristics, although these materials exhibit a more condensed and uniform SiOSi network in comparison to Al-MCF. Synthesis temperatures above the threshold lead to bimodal structures with defined zeolitic properties. Moreover, the dimensions of the nanoparticles are studied by TEM, revealing an increasing particle size with increasing temperature under the threshold of 413 K, which is in agreement with a sol-mechanism. This mechanism is disturbed after the threshold due to the start of the crystallisation process.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000330930400025	Publication Date	2013-11-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1387-1811;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.615	Times cited	10	Open Access	OpenAccess
	Notes	262348 Esmi			Approved	Most recent IF: 3.615; 2014 IF: 3.453
	Call Number	UA @ lucian @ c:irua:112501			Serial	3930
Permanent link to this record



	Author	Dirtu, A.C.; Buczyńska, A.J.; Godoi, A.F.L.; Favoreto, R.; Bencs, L.; Potgieter-Vermaak, S.S.; Godoi, R.H.M.; Van Grieken, R.; Van Vaeck, L.
	Title	Methods, fluxes and sources of gas phase alkyl nitrates in the coastal air			Type	A1 Journal article
	Year	2014	Publication	Environmental monitoring and assessment	Abbreviated Journal
	Volume	186	Issue	10	Pages	6445-6457
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Toxicological Centre
	Abstract	The daily and seasonal atmospheric concentrations, deposition fluxes and emission sources of a few C3C9 gaseous alkyl nitrates (ANs) at the Belgian coast (De Haan) on the Southern North Sea were determined. An adapted sampler design for low- and high-volume air-sampling, optimized sample extraction and clean-up, as well as identification and quantification of ANs in air samples by means of gas chromatography mass spectrometry, are reported. The total concentrations of ANs ranged from 0.03 to 85 pptv and consisted primarily of the nitro-butane and nitro-pentane isomers. Air mass backward trajectories were calculated by the Hybrid Single-Particle Lagrangian Integrated Trajectory (HYSPLIT) model to determine the influence of main air masses on AN levels in the air. The shorter chain ANs have been the most abundant in the Atlantic/Channel/UK air masses, while longer chain ANs prevailed in continental air. The overall mean N fluxes of the ANs were slightly higher for summer than those for winter-spring, although their contributions to the total nitrogen flux were low. High correlations between AN and HNO2 levels were observed during winter/spring. During summer, the shorter chain ANs correlated well with precipitation. Source apportionment by means of principal component analysis indicated that most of the gas phase ANs could be attributed to traffic/combustion, secondary photochemical formation and biomass burning, although marine sources may also have been present and a contributing factor.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000341497800035	Publication Date	2014-06-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1420-2026; 1573-2967	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:118906			Serial	8224
Permanent link to this record



	Author	Pilehvar, S.; Dierckx, T.; Blust, R.; Breugelmans, T.; De Wael, K.
	Title	An electrochemical impedimetric aptasensing platform for sensitive and selective detection of small molecules such as chloramphenicol			Type	A1 Journal article
	Year	2014	Publication	Sensors	Abbreviated Journal	Sensors-Basel
	Volume	14	Issue	7	Pages	12059-12069
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Applied Electrochemistry & Catalysis (ELCAT)
	Abstract	We report on the aptadetection of chloramphenicol (CAP) using electrochemical impedance spectroscopy. The detection principle is based on the changes of the interfacial properties of the electrode after the interaction of the ssDNA aptamers with the target molecules. The electrode surface is partially blocked due to the formation of the aptamer-CAP complex, resulting in an increase of the interfacial electron-transfer resistance of the redox probe detected by electrochemical impedance spectroscopy or cyclic voltammetry. We observed that the ratio of polarization resistance had a linear relationship with the concentrations of CAP in the range of 1.76127 nM, and a detection limit of 1.76 nM was obtained. The covalent binding of CAP-aptamer on the electrode surface combined with the unique properties of aptamers and impedimetric transduction leads to the development of a stable and sensitive electrochemical aptasensor for CAP.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000340035700041	Publication Date	2014-07-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1424-8220	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.677	Times cited	34	Open Access
	Notes	; We are thankful to UA-DOCPRO and UA-BOFACA for financial support. ;			Approved	Most recent IF: 2.677; 2014 IF: 2.245
	Call Number	UA @ admin @ c:irua:117845			Serial	5592
Permanent link to this record



	Author	Jones, L.; Martinez, G.T.; Béché, A.; Van Aert, S.; Nellist, P.D.
	Title	Getting the best from an imperfect detector : an alternative normalisation procedure for quantitative HAADF STEM			Type	A1 Journal article
	Year	2014	Publication	Microscopy and microanalysis	Abbreviated Journal	Microsc Microanal
	Volume	20	Issue	S3	Pages	126-127
	Keywords	A1 Journal article; Engineering Management (ENM); Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge, Mass.	Editor
	Language		Wos		Publication Date	2014-08-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1431-9276	ISBN		Additional Links	UA library record
	Impact Factor	1.891	Times cited		Open Access
	Notes				Approved	Most recent IF: 1.891; 2014 IF: 1.877
	Call Number	UA @ lucian @ c:irua:136445			Serial	4500
Permanent link to this record



	Author	Lu, J.; Roeffaers, M.B.J.; Bartholomeeusen, E.; Sels, B.F.; Schryvers, D.
	Title	Intergrowth of components and ramps in coffin-shaped ZSM-5 zeolite crystals unraveled by focused ion beam-assisted transmission electron microscopy			Type	A1 Journal article
	Year	2014	Publication	Microscopy and microanalysis	Abbreviated Journal	Microsc Microanal
	Volume	20	Issue	1	Pages	42-49
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Scanning electron microscopy, focused ion beam (FIB), and transmission electron microscopy are combined to study the intergrowth of 90 degrees rotational components and of ramps in coffin-shaped ZSM-5 crystals. The 90 degrees rotational boundaries with local zig-zag features between different intergrowth components are observed in the main part of crystal. Also a new kind of displacement boundary is described. At the displacement boundary there is a shift of the unit cells along the boundary without a change in orientation. Based on lamellae prepared with FIB from different positions of the ramps and crystal, the orientation relationships between ramps and the main part of the crystal are studied and the three-dimensional morphology and growth mechanism of the ramp are illustrated.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge, Mass.	Editor
	Language		Wos	000335378400006	Publication Date	2013-11-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1431-9276;1435-8115;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.891	Times cited	7	Open Access
	Notes				Approved	Most recent IF: 1.891; 2014 IF: 1.877
	Call Number	UA @ lucian @ c:irua:117688			Serial	1697
Permanent link to this record



	Author	Grieten, E.; Caen, J.; Schryvers, D.
	Title	Optimal sample preparation to characterize corrosion in historical photographs with analytical TEM			Type	A1 Journal article
	Year	2014	Publication	Microscopy and microanalysis	Abbreviated Journal	Microsc Microanal
	Volume	20	Issue	5	Pages	1585-1590
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Antwerp Cultural Heritage Sciences (ARCHES)
	Abstract	An alternative focused ion beam preparation method is used for sampling historical photographs containing metallic nanoparticles in a polymer matrix. We use the preparation steps of classical ultra-microtomy with an alternative final sectioning with a focused ion beam. Transmission electron microscopy techniques show that the lamella has a uniform thickness, which is an important factor for analytical transmission electron microscopy. Furthermore, the method maintains the spatial distribution of nanoparticles in the soft matrix. The results are compared with traditional preparation techniques such as ultra-microtomy and classical focused ion beam milling.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge, Mass.	Editor
	Language		Wos	000345742900031	Publication Date	2014-09-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1431-9276;1435-8115;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.891	Times cited		Open Access
	Notes				Approved	Most recent IF: 1.891; 2014 IF: 1.877
	Call Number	UA @ lucian @ c:irua:118481			Serial	2484
Permanent link to this record



	Author	Goris, B.; Freitag, B.; Zanaga, D.; Bladt, E.; Altantzis, T.; Ringnalda, J.; Bals, S.
	Title	Towards quantitative EDX results in 3 dimensions			Type	A1 Journal article
	Year	2014	Publication	Microscopy and microanalysis	Abbreviated Journal	Microsc Microanal
	Volume	20	Issue	S:3	Pages	766-767
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge, Mass.	Editor
	Language		Wos		Publication Date	2014-08-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1431-9276;1435-8115;	ISBN		Additional Links	UA library record
	Impact Factor	1.891	Times cited		Open Access	OpenAccess
	Notes	335078 Colouratom; Fwo; ECAS_Sara; (ROMEO:green; preprint:; postprint:can ; pdfversion:cannot);			Approved	Most recent IF: 1.891; 2014 IF: 1.877
	Call Number	UA @ lucian @ c:irua:125381			Serial	3687
Permanent link to this record



	Author	Masenelli-Varlot, K.; Malchere, A.; Ferreira, J.; Heidari Mezerji, H.; Bals, S.; Messaoudi, C.; Garrido, S.M.
	Title	Wet-STEM tomography : principles, potentialities and limitations			Type	A1 Journal article
	Year	2014	Publication	Microscopy and microanalysis	Abbreviated Journal	Microsc Microanal
	Volume	20	Issue	2	Pages	366-375
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The characterization of biological and inorganic materials by determining their three-dimensional structure in conditions closer to their native state is a major challenge of technological research. Environmental scanning electron microscopy (ESEM) provides access to the observation of hydrated samples in water environments. Here, we present a specific device for ESEM in the scanning transmission electron microscopy mode, allowing the acquisition of tilt-series suitable for tomographic reconstructions. The resolution which can be obtained with this device is first determined. Then, we demonstrate the feasibility of tomography on wet materials. The example studied here is hydrophilic mesoporous silica (MCM-41). Finally, the minimum thickness of water which can be detected is calculated from Monte Carlo simulations and compared with the resolution expected in the tomograms.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge, Mass.	Editor
	Language		Wos	000337304700005	Publication Date	2014-02-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1431-9276;1435-8115;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.891	Times cited	9	Open Access	OpenAccess
	Notes	IAP-PAI; European Research Council under the 7th Framework Program (FP7); ERC grant no. 335078-COLOURATOMS.; ECAS_Sara; (ROMEO:green; preprint:; postprint:can ; pdfversion:cannot);			Approved	Most recent IF: 1.891; 2014 IF: 1.877
	Call Number	UA @ lucian @ c:irua:118411			Serial	3915
Permanent link to this record



	Author	Kundu, P.; Heidari, H.; Bals, S.; Ravishankar, N.; Van Tendeloo, G.
	Title	Formation and thermal stability of gold-silica nanohybrids : insight into the mechanism and morphology by electron tomography			Type	A1 Journal article
	Year	2014	Publication	Angewandte Chemie: international edition in English	Abbreviated Journal	Angew Chem Int Edit
	Volume	53	Issue	15	Pages	3970-3974
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Gold-silica hybrids are appealing in different fields of applications like catalysis, sensorics, drug delivery, and biotechnology. In most cases, the morphology and distribution of the heterounits play significant roles in their functional behavior. Methods of synthesizing these hybrids, with variable ordering of the heterounits, are replete; however, a complete characterization in three dimensions could not be achieved yet. A simple route to the synthesis of Au-decorated SiO2 spheres is demonstrated and a study on the 3D ordering of the heterounits by scanning transmission electron microscopy (STEM) tomography is presentedat the final stage, intermediate stages of formation, and after heating the hybrid. The final hybrid evolves from a soft self-assembled structure of Au nanoparticles. The hybrid shows good thermal stability up to 400 degrees C, beyond which the Au particles start migrating inside the SiO2 matrix. This study provides an insight in the formation mechanism and thermal stability of the structures which are crucial factors for designing and applying such hybrids in fields of catalysis and biotechnology. As the method is general, it can be applied to make similar hybrids based on SiO2 by tuning the reaction chemistry as needed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000333634800036	Publication Date	2014-03-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1433-7851;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	11.994	Times cited	10	Open Access	OpenAccess
	Notes	This research has received funding from the European Community’s Seventh Framework Program (ERC; grant number 246791)— COUNTATOMS, COLOURATOMS, as well as from the IAP 7/05 Programme initiated by the Belgian Science Policy Office. Funding from the Department of Science and Technology (DST) is also acknowledged.; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot);			Approved	Most recent IF: 11.994; 2014 IF: 11.261
	Call Number	UA @ lucian @ c:irua:117186			Serial	1251
Permanent link to this record



	Author	Lueangchaichaweng, W.; Brooks, N.R.; Fiorilli, S.; Gobechiya, E.; Lin, K.; Li, L.; Parres-Esclapez, S.; Javon, E.; Bals, S.; Van Tendeloo, G.; Martens, J.A.; Kirschhock, C.E.A.; Jacobs, P.A.; Pescarmona, P.P.;
	Title	Gallium oxide nanorods : novel, template-free synthesis and high catalytic activity in epoxidation reactions			Type	A1 Journal article
	Year	2014	Publication	Angewandte Chemie: international edition in English	Abbreviated Journal	Angew Chem Int Edit
	Volume	53	Issue	6	Pages	1585-1589
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Gallium oxide nanorods with unprecedented small dimensions (20-80nm length and 3-5nm width) were prepared using a novel, template-free synthesis method. This nanomaterial is an excellent heterogeneous catalyst for the sustainable epoxidation of alkenes with H2O2, rivaling the industrial benchmark microporous titanosilicate TS-1 with linear alkenes and being much superior with bulkier substrates. A thorough characterization study elucidated the correlation between the physicochemical properties of the gallium oxide nanorods and their catalytic performance, and underlined the importance of the nanorod morphology for generating a material with high specific surface area and a high number of accessible acid sites.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000330558400021	Publication Date	2014-01-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1433-7851;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	11.994	Times cited	61	Open Access	OpenAccess
	Notes	START 1; Methusalem; Prodex; IAP-PAI; and the ERC (grant number 24691-COUNTATOMS and grant number 335078-COLOURATOM) projects; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot);			Approved	Most recent IF: 11.994; 2014 IF: 11.261
	Call Number	UA @ lucian @ c:irua:115726			Serial	1314
Permanent link to this record



	Author	Bals, S.; Goris, B.; Liz-Marzan, L.M.; Van Tendeloo, G.
	Title	Three-dimensional characterization of noble-metal nanoparticles and their assemblies by electron tomography			Type	A1 Journal article
	Year	2014	Publication	Angewandte Chemie: international edition in English	Abbreviated Journal	Angew Chem Int Edit
	Volume	53	Issue	40	Pages	10600-10610
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	New developments in the field of nanomaterials drive the need for quantitative characterization techniques that yield information down to the atomic scale. In this Review, we focus on the three-dimensional investigations of metal nanoparticles and their assemblies by electron tomography. This technique has become a versatile tool to understand the connection between the properties and structure or composition of nanomaterials. The different steps of an electron tomography experiment are discussed and we show how quantitative three-dimensional information can be obtained even at the atomic scale.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000342761500006	Publication Date	2014-08-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1433-7851;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	11.994	Times cited	58	Open Access	OpenAccess
	Notes	267867 Plasmaquo; 246791 Countatoms; 335078 Colouratom; 262348 Esmi; Fwo; ECAS_Sara; (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot);			Approved	Most recent IF: 11.994; 2014 IF: 11.261
	Call Number	UA @ lucian @ c:irua:121093			Serial	3646
Permanent link to this record



	Author	Proost, J.; Blaffart, F.; Turner, S.; Idrissi, H.
	Title	On the Origin of Damped Electrochemical Oscillations at Silicon Anodes (Revisited)			Type	A1 Journal article
	Year	2014	Publication	ChemPhysChem : a European journal of chemical physics and physical chemistry	Abbreviated Journal	Chemphyschem
	Volume	15	Issue	14	Pages	3116-3124
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Electrochemical oscillations accompanying the formation of anodic silica have been shown in the past to be correlated with rather abrupt changes in the mechanical stress state of the silica film, commonly associated with some kind of fracture or porosification of the oxide. To advance the understanding on the origin of such oscillations in fluoride-free electrolytes, we have revisited a seminal experiment reported by Lehmann almost two decades ago. We thereby demonstrate that the oscillations are not stress-induced, and do not originate from a morphological transformation of the oxide in the course of anodisation. Alternatively, the mechanical features accompanying the oscillations can be explained by a partial relaxation of the field-induced electrostrictive stress. Furthermore, our observations suggest that the oscillation mechanism more likely results from a periodic depolarisation of the anodic silica.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000342770500029	Publication Date	2014-08-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1439-4235;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.075	Times cited	5	Open Access
	Notes				Approved	Most recent IF: 3.075; 2014 IF: 3.419
	Call Number	UA @ lucian @ c:irua:121086			Serial	2444
Permanent link to this record



	Author	Gielis, J.; Verhulst, R.; Caratelli, D.; Ricci, P.E.; Tavkhelidze, I.
	Title	On means, polynomials and special functions			Type	A1 Journal article
	Year	2014	Publication	The teaching of mathematics	Abbreviated Journal
	Volume	17	Issue	1	Pages	1-20
	Keywords	A1 Journal article; Educational sciences; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1451-4966; 2406-1077	ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:128660			Serial	8327
Permanent link to this record



	Author	Mees, M.J.; Pourtois, G.; Rosciano, F.; Put, B.; Vereecken, P.M.; Stesmans, A.
	Title	First-principles material modeling of solid-state electrolytes with the spinel structure			Type	A1 Journal article
	Year	2014	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume		Issue		Pages
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000332395700048	Publication Date	2014-02-07
	Series Editor		Series Title		Abbreviated Series Title
	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	8	Open Access
	Notes				Approved	Most recent IF: 4.123; 2014 IF: 4.493
	Call Number	UA @ lucian @ c:irua:128893			Serial	4520
Permanent link to this record



	Author	Çakir, D.; Sahin, H.; Peeters, F.M.
	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
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000340075700048	Publication Date	2014-07-02
	Series Editor		Series Title		Abbreviated Series Title
	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	58	Open Access
	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
	Call Number	UA @ lucian @ c:irua:118742			Serial	752
Permanent link to this record



	Author	Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.; Volety, K.; Huyberechts, G.; Paul, J.
	Title	High throughput first-principles calculations of bixbyite oxides for TCO applications			Type	A1 Journal article
	Year	2014	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	16	Issue	33	Pages	17724-17733
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000341064800041	Publication Date	2014-07-07
	Series Editor		Series Title		Abbreviated Series Title
	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
	Call Number	UA @ lucian @ c:irua:118263			Serial	1469
Permanent link to this record



	Author	Bekaert, J.; Saniz, R.; Partoens, B.; Lamoen, D.
	Title	Native point defects in CuIn_1-xGa_xSe₂ : hybrid density functional calculations predict the origin of p- and n-type conductivity			Type	A1 Journal article
	Year	2014	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	16	Issue	40	Pages	22299-22308
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	We have performed a first-principles study of the p- and n-type conductivity in CuIn1−xGaxSe2 due to native point defects, based on the HSE06 hybrid functional. Band alignment shows that the band gap becomes larger with x due to the increasing conduction band minimum, rendering it hard to establish n-type conductivity in CuGaSe2. From the defect formation energies, we find that In/GaCu is a shallow donor, while VCu, VIn/Ga and CuIn/Ga act as shallow acceptors. Using the total charge neutrality of ionized defects and intrinsic charge carriers to determine the Fermi level, we show that under In-rich growth conditions InCu causes strongly n-type conductivity in CuInSe2. Under increasingly In-poor growth conditions, the conductivity type in CuInSe2 alters to p-type and compensation of the acceptors by InCu reduces, as also observed in photoluminescence experiments. In CuGaSe2, the native acceptors pin the Fermi level far away from the conduction band minimum, thus inhibiting n-type conductivity. On the other hand, CuGaSe2 shows strong p-type conductivity under a wide range of Ga-poor growth conditions. Maximal p-type conductivity in CuIn1−xGaxSe2 is reached under In/Ga-poor growth conditions, in agreement with charge concentration measurements on samples with In/Ga-poor stoichiometry, and is primarily due to the dominant acceptor CuIn/Ga.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000343072800042	Publication Date	2014-09-05
	Series Editor		Series Title		Abbreviated Series Title
	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	43	Open Access
	Notes	; We gratefully acknowledge financial support from the science fund FWO-Flanders through project G.0150.13. The first-principles calculations have been carried out on the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Centre (VSC), supported financially by the Hercules foundation and the Flemish Government (EWI Department). We also like to thank Prof. S. Siebentritt of the University of Luxembourg for a presentation of her work on GIGS during a visit to our research group and for helpful discussions of our results. ;			Approved	Most recent IF: 4.123; 2014 IF: 4.493
	Call Number	UA @ lucian @ c:irua:120465			Serial	2284
Permanent link to this record