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	Author	Peymanirad, F.; Neek Amal, M.; Beheshtian, J.; Peeters, F.M.
	Title	Graphene-silicene bilayer : a nanocapacitor with permanent dipole and piezoelectricity effect			Type	A1 Journal article
	Year	2015	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	92	Issue	92	Pages	155113
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using density functional theory, we study the electronic properties of a graphene-silicene bilayer (GSB). A single layer of silicene binds to the graphene layer with adhesion energy of about 25 meV/atom. This adhesion energy between the two layers follows accurately the well-known -1/z(2) dispersion energy as found between two infinite parallel plates. In small flakes of GSB with hydrogenated edges, negative charge is transferred from the graphene layer to the silicene layer, producing a permanent and a switchable polar bilayer, while in an infinite GSB, the negative charge is transferred from the silicene layer to the graphene layer. The graphene-silicene bilayer is a good candidate for a nanocapacitor with piezoelectric capabilities. We found that the permanent dipole of the bilayer can be tuned by an external perpendicular electric field.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000362493400002	Publication Date	2015-10-09
	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	17	Open Access
	Notes				Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	UA @ lucian @ c:irua:128762			Serial	4188
Permanent link to this record



	Author	Kang, J.; Horzum, S.; Peeters, F.M.
	Title	Heterostructures of graphene and nitrogenated holey graphene: Moire pattern and Dirac ring			Type	A1 Journal article
	Year	2015	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	92	Issue	92	Pages	195419
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Nitrogenated holey graphene (NHG) is a recently synthesized two-dimensional material. In this paper the structural and electronic properties of heterostructures of graphene and NHG are investigated using first-principles and tight-binding calculations. Due to the lattice mismatch between NHG and graphene, the formation of a moire pattern is preferred in the graphene/NHG heterostructure, instead of a lattice-coherent structure. In moire-patterned graphene/NHG, the band gap opening at the K point is negligible, and the linear band dispersion of graphene survives. Applying an electric field modifies the coupling strength between the two atomic layers. The Fermi velocity upsilon(F) is reduced as compared to the one of pristine graphene, and its magnitude depends on the twist angle theta between graphene and NHG: For theta = 0 degrees, upsilon(F) is 30% of that of graphene, and it increases rapidly to a value of 80% with increasing theta. The heterostructure exhibits electron-hole asymmetry in upsilon(F), which is large for small theta. In NHG encapsulated between two graphene layers, a “Dirac ring” appears around the K point. Its presence is robust with respect to the relative stacking of the two graphene layers. These findings can be useful for future applications of graphene/NHG heterostructures.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000364998000006	Publication Date	2015-11-19
	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	33	Open Access
	Notes				Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	UA @ lucian @ c:irua:130266			Serial	4189
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	Author	Neubert, S.; Mitoraj, D.; Shevlin, S.A.; Pulisova, P.; Heimann, M.; Du, Y.; Goh, G.K.L.; Pacia, M.; Kruczała, K.; Turner, S.; Macyk, W.; Guo, Z.X.; Hocking, R.K.; Beranek, R.;
	Title	Highly efficient rutile TiO₂ photocatalysts with single Cu(II) and Fe(III) surface catalytic sites			Type	A1 Journal article
	Year	2016	Publication	Journal of materials chemistry A : materials for energy and sustainability	Abbreviated Journal	J Mater Chem A
	Volume	4	Issue	4	Pages	3127-3138
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Highly active photocatalysts were obtained by impregnation of nanocrystalline rutile TiO2 powders with small amounts of Cu(II) and Fe(III) ions, resulting in the enhancement of initial rates of photocatalytic degradation of 4-chlorophenol in water by factors of 7 and 4, compared to pristine rutile, respectively. Detailed structural analysis by EPR and X-ray absorption spectroscopy (EXAFS) revealed that Cu(II) and Fe(III) are present as single species on the rutile surface. The mechanism of the photoactivity enhancement was elucidated by a combination of DFT calculations and detailed experimental mechanistic studies including photoluminescence measurements, photocatalytic experiments using scavengers, OH radical detection, and photopotential transient measurements. The results demonstrate that the single Cu(II) and Fe(III) ions act as effective cocatalytic sites, enhancing the charge separation, catalyzing “dark” redox reactions at the interface, thus improving the normally very low quantum yields of UV light-activated TiO2 photocatalysts. The exact mechanism of the photoactivity enhancement differs depending on the nature of the cocatalyst. Cu(II)-decorated samples exhibit fast transfer of photogenerated electrons to Cu(II/I) sites, followed by enhanced catalysis of dioxygen reduction, resulting in improved charge separation and higher photocatalytic degradation rates. At Fe(III)-modified rutile the rate of dioxygen reduction is not improved and the photocatalytic enhancement is attributed to higher production of highly oxidizing hydroxyl radicals produced by alternative oxygen reduction pathways opened by the presence of catalytic Fe(III/II) sites. Importantly, it was demonstrated that excessive heat treatment (at 450 degrees C) of photocatalysts leads to loss of activity due to migration of Cu(II) and Fe(III) ions from TiO2 surface to the bulk, accompanied by formation of oxygen vacancies. The demonstrated variety of mechanisms of photoactivity enhancement at single site catalyst-modified photocatalysts holds promise for developing further tailored photocatalysts for various applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000371077300040	Publication Date	2015-12-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2050-7488; 2050-7496	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.867	Times cited	44	Open Access
	Notes				Approved	Most recent IF: 8.867
	Call Number	UA @ lucian @ c:irua:132322			Serial	4191
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	Author	Felgen, N.; Naydenov, B.; Turner, S.; Jelezko, F.; Reithmaier, J.P.; Popov, C.
	Title	Incorporation and study of SiV centers in diamond nanopillars			Type	A1 Journal article
	Year	2016	Publication	Diamond and related materials	Abbreviated Journal	Diam Relat Mater
	Volume	64	Issue	64	Pages	64-69
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	We report on the incorporation of SiV centers during hot filament chemical vapor deposition of diamond on top of diamond nanopillars with diameters down to 100 nm. The nanopillars themselves were prepared from nano crystalline diamond films by applying electron beam lithography and inductively coupled plasma reactive ion etching. The optical investigations revealed the presence of ensembles of SiV color centers incorporated during the overgrowth step. (C) 2016 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000374608100009	Publication Date	2016-01-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0925-9635	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.561	Times cited	14	Open Access
	Notes				Approved	Most recent IF: 2.561
	Call Number	UA @ lucian @ c:irua:133623			Serial	4193
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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.;
	Title	Multilayer MoS₂ growth by metal and metal oxide sulfurization			Type	A1 Journal article
	Year	2016	Publication	Journal of materials chemistry C : materials for optical and electronic devices	Abbreviated Journal	J Mater Chem C
	Volume	4	Issue	4	Pages	1295-1304
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000370723300020	Publication Date	2016-01-05
	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		Open Access
	Notes				Approved	Most recent IF: 5.256
	Call Number	UA @ lucian @ c:irua:132327			Serial	4211
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	Author	Voss, A.; Wei, H.Y.; Zhang, Y.; Turner, S.; Ceccone, G.; Reithmaier, J.P.; Stengl, M.; Popov, C.
	Title	Strong attachment of circadian pacemaker neurons on modified ultrananocrystalline diamond surfaces			Type	A1 Journal article
	Year	2016	Publication	Materials science and engineering: part C: biomimetic materials	Abbreviated Journal	Mat Sci Eng C-Mater
	Volume	64	Issue	64	Pages	278-285
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Diamond is a promising material for a number of bio-applications, including the fabrication of platforms for attachment and investigation of neurons and of neuroprostheses, such as retinal implants. In the current work ultrananocrystalline diamond (UNCD) films were deposited by microwave plasma chemical vapor deposition, modified by UV/O-3 treatment or NH3 plasma, and comprehensively characterized with respect to their bulk and surface properties, such as crystallinity, topography, composition and chemical bonding nature. The interactions of insect circadian pacemaker neurons with UNCD surfaces with H-, O- and NH2-terminations were investigated with respect to cell density and viability. The fast and strong attachment achieved without application of adhesion proteins allowed for advantageous modification of dispersion protocols for the preparation of primary cell cultures. Centrifugation steps, which are employed for pelletizing dispersed cells to separate them from dispersing enzymes, easily damage neurons. Now centrifugation can be avoided since dispersed neurons quickly and strongly attach to the UNCD surfaces. Enzyme solutions can be easily washed off without losing many of the dispersed cells. No adverse effects on the cell viability and physiological responses were observed as revealed by calcium imaging. Furthermore, the enhanced attachment of the neurons, especially on the modified UNCD surfaces, was especially advantageous for the immunocytochemical procedures with the cell cultures. The cell losses during washing steps were significantly reduced by one order of magnitude in comparison to controls. In addition, the integration of a titanium grid structure under the UNCD films allowed for individual assignment of physiologically characterized neurons to immunocytochemically stained cells. Thus, employing UNCD surfaces free of foreign proteins improves cell culture protocols and immunocytochemistry with cultured cells. The fast and strong attachment of neurons was attributed to a favorable combination of topography, surface chemistry and wettability. (C) 2016 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lausanne	Editor
	Language		Wos	000376547700033	Publication Date	2016-03-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0928-4931	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.164	Times cited	7	Open Access
	Notes				Approved	Most recent IF: 4.164
	Call Number	UA @ lucian @ c:irua:134164			Serial	4251
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	Author	Barreca, D.; Carraro, G.; Gasparotto, A.; Maccato, C.; Warwick, M.E.A.; Toniato, E.; Gombac, V.; Sada, C.; Turner, S.; Van Tendeloo, G.; Fornasiero, P.;
	Title	Iron-titanium oxide nanocomposites functionalized with gold particles : from design to solar hydrogen production			Type	A1 Journal article
	Year	2016	Publication	Advanced Materials Interfaces	Abbreviated Journal	Adv Mater Interfaces
	Volume	3	Issue	3	Pages	1600348
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Hematite-titania nanocomposites, eventually functionalized with gold nanoparticles (NPs), are designed and developed by a plasma-assisted strategy, consisting in: (i) the plasma enhanced-chemical vapor deposition of -Fe2O3 on fluorine-doped tin oxide substrates; the radio frequency-sputtering of (ii) TiO2, and (iii) Au in controlled amounts. A detailed chemicophysical characterization, carried out through a multitechnique approach, reveals that the target materials are composed by interwoven -Fe2O3 dendritic structures, possessing a high porosity and active area. TiO2 introduction results in the formation of an ultrathin titania layer uniformly covering Fe2O3, whereas Au sputtering yields a homogeneous dispersion of low-sized gold NPs. Due to the intimate and tailored interaction between the single constituents and their optical properties, the resulting composite materials are successfully exploited for solar-driven applications. In particular, promising photocatalytic performances in H-2 production by reforming of water-ethanol solutions under simulated solar illumination are obtained. The related insights, presented and discussed in this work, can yield useful guidelines to boost the performances of nanostructured photocatalysts for energy-related applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000383783200021	Publication Date	2016-07-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2196-7350;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.279	Times cited	15	Open Access
	Notes				Approved	Most recent IF: 4.279
	Call Number	UA @ lucian @ c:irua:137154			Serial	4389
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	Author	Naik, P.V.; Wee, L.H.; Meledina, M.; Turner, S.; Li, Y.; Van Tendeloo, G.; Martens, J.A.; Vankelecom, I.F.J.
	Title	PDMS membranes containing ZIF-coated mesoporous silica spheres for efficient ethanol recovery via pervaporation			Type	A1 Journal article
	Year	2016	Publication	Journal of materials chemistry A : materials for energy and sustainability	Abbreviated Journal	J Mater Chem A
	Volume	4	Issue	4	Pages	12790-12798
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The design of functional micro- and mesostructured composite materials is significantly important for separation processes. Mesoporous silica is an attractive material for fast diffusion, while microporous zeolitic imidazolate frameworks (ZIFs) are beneficial for selective adsorption and diffusion. In this work, ZIF-71 and ZIF-8 nanocrystals were grown on the surface of mesoporous silica spheres (MSS) via the seeding and regrowth approach in order to obtain monodispersed MSS-ZIF-71 and MSS-ZIF-8 spheres with a particle size of 2-3 mm. These MSS-ZIF spheres were uniformly dispersed into a polydimethylsiloxane (PDMS) matrix to prepare mixed matrix membranes (MMMs). These MMMs were evaluated for the separation of ethanol from water via pervaporation. The pervaporation results reveal that the MSS-ZIF filled MMMs substantially improve the ethanol recovery in both aspects viz. flux and separation factor. These MMMs outperforms the unfilled PDMS membranes and the conventional carbon and zeolite filled MMMs. As expected, the mesoporous silica core allows very fast flow of the permeating compound, while the hydrophobic ZIF coating enhances the ethanol selectivity through its specific pore structure, hydrophobicity and surface chemistry. It can be seen that ZIF-8 mainly has a positive impact on the selectivity, while ZIF-71 enhances fluxes more significantly.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000382015100012	Publication Date	2016-07-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2050-7488; 2050-7496	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.867	Times cited	26	Open Access
	Notes				Approved	Most recent IF: 8.867
	Call Number	UA @ lucian @ c:irua:137188			Serial	4395
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	Author	Zhang, F.; Inokoshi, M.; Batuk, M.; Hadermann, J.; Naert, I.; Van Meerbeek, B.; Vleugels, J.
	Title	Strength, toughness and aging stability of highly-translucent Y-TZP ceramics for dental restorations			Type	A1 Journal article
	Year	2016	Publication	Dental materials	Abbreviated Journal	Dent Mater
	Volume	32	Issue	12	Pages	E327-E337
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Objective. The aim was to evaluate the optical properties, mechanical properties and aging stability of yttria-stabilized zirconia with different compositions, highlighting the influence of the alumina addition, Y2O3 content and La2O3 doping on the translucency. Methods. Five different Y-TZP zirconia powders (3 commercially available and 2 experimentally modified) were sintered under the same conditions and characterized by X-ray diffraction with Rietveld analysis and scanning electron microscopy (SEM). Translucency (n = 6/group) was measured with a color meter, allowing to calculate the translucency parameter (TP) and the contrast ratio (CR). Mechanical properties were appraised with four-point bending strength (n = 10), single edge V-notched beam (SEVNB) fracture toughness (n = 8) and Vickers hardness (n = 10). The aging stability was evaluated by measuring the tetragonal to monoclinic transformation (n = 3) after accelerated hydrothermal aging in steam at 134 degrees C, and the transformation curves were fitted by the Mehl-Avrami-Johnson (MAJ) equation. Data were analyzed by one-way ANOVA, followed by Tukey's HSD test (alpha = 0.05). Results. Lowering the alumina content below 0.25 wt.% avoided the formation of alumina particles and therefore increased the translucency of 3Y-TZP ceramics, but the hydrothermal aging stability was reduced. A higher yttria content (5 mol%) introduced about 50% cubic zirconia phase and gave rise to the most translucent and aging-resistant Y-TZP ceramics, but the fracture toughness and strength were considerably sacrificed. 0.2 mol% La2O3 doping of 3Y-TZP tailored the grain boundary chemistry and significantly improved the aging resistance and translucency. Although the translucency improvement by La2O3 doping was less effective than for introducing a substantial amount of cubic zirconia, this strategy was able to maintain the mechanical properties of typical 3Y-TZP ceramics. Significance. Three different approaches were compared to improve the translucency of 3YTZP ceramics. (C) 2016 The Academy of Dental Materials. Published by Elsevier Ltd. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Copenhagen	Editor
	Language		Wos	000389516400003	Publication Date
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0109-5641	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	4.07	Times cited	47	Open Access
	Notes				Approved	Most recent IF: 4.07
	Call Number	UA @ lucian @ c:irua:140246			Serial	4447
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	Author	Tit, N.; Al Ezzi, M.M.; Abdullah, H.M.; Yusupov, M.; Kouser, S.; Bahlouli, H.; Yamani, Z.H.
	Title	Detection of CO2 using CNT-based sensors: Role of Fe catalyst on sensitivity and selectivity			Type	A1 Journal article
	Year	2017	Publication	Materials chemistry and physics	Abbreviated Journal	Mater Chem Phys
	Volume	186	Issue	186	Pages	353-364
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The adsorption of CO2 on surfaces of graphene and carbon nanotubes (CNTs), decorated with Fe atoms, are investigated using the self-consistent-charge density-functional tight-binding (SCC-DFTB) method, neglecting the heat effects. Fe ad-atoms are more stable when they are dispersed on hollow sites. They introduce a large density of states at the Fermi level (N-F); where keeping such density low would help in gas sensing. Furthermore, the Fe ad-atom can weaken the C=O double bonds of the chemisorbed CO2 molecule, paving the way for oxygen atoms to drain more charges from Fe. Consequently, chemisorption of CO2 molecules reduces both N-F and the conductance while it enhances the sensitivity with the increasing gas dose. Conducting armchair CNTs (ac-CNTs) have higher sensitivity than graphene and semiconducting zigzag CNTs (zz-CNT5). Comparative study of sensitivity of ac-CNT-Fe composite towards various gases (e.g., O-2, N-2, H-2, H2O, CO and CO2) has shown high sensitivity and selectivity towards CO, CO2 and H2O gases. (C) 2016 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lausanne	Editor
	Language		Wos	000390621200044	Publication Date	2016-11-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0254-0584	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.084	Times cited	17	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.084
	Call Number	UA @ lucian @ c:irua:140333			Serial	4465
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	Author	Jalabert, D.; Pelloux-Gervais, D.; Béché, A.; Hartmann, J.M.; Gergaud, P.; Rouvière, J.L.; Canut, B.
	Title	Depth strain profile with sub-nm resolution in a thin silicon film using medium energy ion scattering			Type	A1 Journal article
	Year	2012	Publication	Physica Status Solidi A-Applications And Materials Science	Abbreviated Journal	Phys Status Solidi A
	Volume	209	Issue	2	Pages	265-267
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The depth strain profile in silicon from the Si (001) substrate to the surface of a 2 nm thick Si/12 nm thick SiGe/bulk Si heterostructure has been determined by medium energy ion scattering (MEIS). It shows with sub-nanometer resolution and high strain sensitivity that the thin Si cap presents residual compressive strain caused by Ge diffusion coming from the fully strained SiGe layer underneath. The strain state of the SiGe buffer have been checked by X-ray diffraction (XRD) and nano-beam electron diffraction (NBED) measurements.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000303382700005	Publication Date	2011-11-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1862-6300;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.775	Times cited	3	Open Access
	Notes				Approved	Most recent IF: 1.775; 2012 IF: 1.469
	Call Number	UA @ lucian @ c:irua:136430			Serial	4497
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	Author	Dzhurakhalov, A.A.; Atanasov, I.; Hou, M.
	Title	Calculation of binary and ternary metallic immiscible clusters with icosahedral structures			Type	A1 Journal article
	Year	2008	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume		Issue		Pages	115415
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Recently, core-shell Ag-Co, Ag-Cu, and “onionlike” Cu-Co equilibrium configurations were predicted in the case of isolated face centered cubic (fcc) bimetallic clusters, and three shell onionlike configurations were predicted in the case of ternary metallic clusters with spherical and truncated octahedral morphologies. In the present paper, immiscible binary CuCo and ternary AgCuCo clusters with icosahedral structures are studied as functions of their size and composition. Clusters studied are formed by 13, 55, 147, 309, and 561 atoms corresponding to the five smallest possible closed shell icosahedral structures. An embedded atom model potential is used to describe their cohesion. Equilibrium configurations are investigated by means of Metropolis Monte Carlo free energy minimization in the (NPT) canonical ensemble. Most simulations are achieved at 10 and 300 K. The effect of temperature on segregation ordering is systematically investigated. Selected cases are used to identify the effect of size and composition on melting. In contrast with fcc clusters, homogeneous onionlike configurations of binary clusters are not predicted. When it is allowed by the composition, a complete outer shell is formed by Cu in binary Cu-Co clusters and by Ag in ternary Ag-Cu-Co clusters. Depending on temperature, Co may precipitate into decahedral groups under the Cu vertices of the icosahedra in binary clusters, while the Co-Cu configuration in ternary clusters drastically depends on the Ag coating. Despite the multicomponent character of the clusters and the immiscibility of the species forming them, for most compositions and sizes, equilibrium structures remain close to perfectly icosahedral at 10 K as well as at 300 K.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000254542800167	Publication Date	2008-03-11
	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	11	Open Access
	Notes				Approved	Most recent IF: 3.836; 2008 IF: 3.322
	Call Number	UA @ lucian @ c:irua:104033			Serial	4517
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	Author	Armelao, L.; Bertagnolli, H.; Bleiner, D.; Groenewolt, M.; Gross, S.; Krishnan, V.; Sada, C.; Schubert, U.; Tondello, E.; Zattin, A.
	Title	Highly dispersed mixed zirconia and hafnia nanoparticles in a silica matrix: First example of a ZrO2-HfO2-SiO2 ternary oxide system			Type	A1 Journal article
	Year	2007	Publication	Advanced functional materials	Abbreviated Journal	Adv Funct Mater
	Volume		Issue		Pages
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	ZrO2 and HfO2 nanoparticles are homogeneously dispersed in SiO2 matrices (supported film and bulk powders) by copolymerization of two oxozirconium and oxohafnium clusters (M4O(2)(OMc)(12), M= Zr, Hf; OMc = OC(O)-C(CH3)=CH2) with (methacryloxypropyl)trimethoxysilane (MAPTMS, (CH2=C(CH3)C(O)O)-(CH2)(3)Si(OCH3)(3)). After calcination (at a temperature >= 800 degrees C), a silica matrix with homogeneously distributed MO2 nanocrystallites is obtained. This route yields a spatially homogeneous dispersion of the metal precursors inside the silica matrix, which is maintained during calcination. The composition of the films and the powders is studied before and after calcination by using Fourier transform infrared (FTIR) analysis, X-ray photoelectron spectroscopy (XPS), secondary ion mass spectrometry (SIMS), and laser ablation inductively coupled plasma mass spectrometry (LA-ICPMS). The local environment of the metal atoms in one of the calcined samples is investigated by using X-ray Absorption Fine Structure (XAFS) spectroscopy. Through X-ray diffraction (XRD) the crystallization of Hf and Zr oxides is seen at temperatures higher than those expected for the pure oxides, and transmission electron microscopy (TEM) shows the presence of well-distributed and isolated crystalline oxide nanoparticles (540 nm).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000248062100011	Publication Date	2007-05-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1616-301x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.124	Times cited	34	Open Access
	Notes				Approved	Most recent IF: 12.124; 2007 IF: 7.496
	Call Number	UA @ lucian @ c:irua:95083			Serial	4521
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	Author	Houssa, M.; van den Broek, B.; Scalise, E.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A.
	Title	Theoretical study of silicene and germanene			Type	P1 Proceeding
	Year	2013	Publication	Graphene, Ge/iii-v, And Emerging Materials For Post Cmos Applications 5	Abbreviated Journal
	Volume		Issue		Pages
	Keywords	P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The structural and electronic properties of silicene and germanene on metallic and non-metallic substrates are investigated theoretically, using first-principles simulations. We first study the interaction of silicene with Ag(111) surfaces, focusing on the (4x4) silicene/Ag structure. Due to symmetry breaking in the silicene layer (nonequivalent number of top and bottom Si atoms), silicene is predicted to be semiconducting, with a computed energy gap of about 0.3 eV. However, the charge transfer occurring at the silicene/Ag(111) interface leads to an overall metallic system. We next investigate the interaction of silicene and germanene with hexagonal non-metallic substrates, namely ZnS and ZnSe. On reconstructed (semiconducting) (0001) ZnS or ZnSe surfaces, silicene and germanene are found to be semiconducting. Remarkably, the nature (indirect or direct) and magnitude of their energy band gap can be controlled by an out-of-plane electric field.
	Address
	Corporate Author				Thesis
	Publisher	Electrochemical soc inc	Place of Publication	Pennington	Editor
	Language		Wos	000354468000006	Publication Date	2013-05-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	978-1-60768-374-2; 978-1-62332-023-2	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	6	Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:134451			Serial	4529
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	Author	van den Broek, B.; Houssa, M.; Iordanidou, K.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A.
	Title	Functional silicene and stanene nanoribbons compared to graphene: electronic structure and transport			Type	A1 Journal article
	Year	2016	Publication	2D materials	Abbreviated Journal	2D Mater
	Volume	3	Issue	1	Pages	015001
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Since the advent of graphene, other 2D materials have garnered interest; notably the single element materials silicene, germanene, and stanene. Weinvestigate the ballistic current-voltage (I-V) characteristics of armchair silicene and stanene armchair nanoribbons (AXNRs with X = Si, Sn) using a combination of density functional theory and non-equilibrium Green's functions. The impact of out-of-plane electric field and in-plane uniaxial strain on the ribbon geometries, electronic structure, and (I-V)s are considered and contrasted with graphene. Since silicene and stanene are sp(2)/sp(3) buckled layers, the electronic structure can be tuned by an electric field that breaks the sublattice symmetry, an effect absent in graphene. This decreases the current by similar to 50% for Sn, since it has the largest buckling. Uniaxial straining of the ballistic channel affects the AXNR electronic structure in multiple ways: it changes the bandgap and associated effective carrier mass, and creates a local buckling distortion at the lead-channel interface which induces a interface dipole. Due to the increasing sp(3) hybridization character with increasing element mass, large reconstructions rectify the strained systems, an effect absent in sp(2) bonded graphene. This results in a smaller strain effect on the current: a decrease of 20% for Sn at 15% tensile strain compared to a similar to 75% decrease for C.
	Address
	Corporate Author				Thesis
	Publisher	IOP Publishing	Place of Publication	Bristol	Editor
	Language		Wos	000373936300021	Publication Date	2016-01-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2053-1583	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.937	Times cited	19	Open Access
	Notes				Approved	Most recent IF: 6.937
	Call Number	UA @ lucian @ c:irua:144746			Serial	4658
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	Author	De Dobbelaere, C.; Lourdes Calzada, M.; Bretos, I.; Jimenez, R.; Ricote, J.; Hadermann, J.; Hardy, A.; Van Bael, M.K.
	Title	Gaining new insight into low-temperature aqueous photochemical solution deposited ferroelectric PbTiO3 films			Type	A1 Journal article
	Year	2016	Publication	Materials chemistry and physics	Abbreviated Journal	Mater Chem Phys
	Volume	174	Issue		Pages	28-40
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The nature of the low-temperature photochemical assisted formation process of ferroelectric lead titanate (PbTiO3) films is studied in the present work. Films are obtained by the deposition of an aqueous solution containing citric acid based (citrato) metal ion complexes with intrinsic UV activity. This UV activity is crucial for the aqueous photochemical solution deposition (aqueous PCSD) route being used. UV irradiation enhances the early decomposition of organics and results in improved electrical properties for the crystalline oxide film, even if the film is crystallized at low temperature. GATR-FTIR shows that UV irradiation promotes the decomposition of organic precursor components, resulting in homogeneous films if applied in the right temperature window during film processing. The organic content, morphology and crystallinity of the irradiated films, achieved at different processing atmospheres and temperatures, is studied and eventually correlated to the functional behavior of the obtained films. This is an important issue, as crystalline films obtained at low temperatures often lack ferroelectric responses. In this work, the film prepared in pure oxygen at the very low temperature of 400 degrees C and after an optimized UV treatment presents a significant remanent polarization value of P-r = 8.8 mu C cm(-2). This value is attributed to the better crystallinity, the larger grain size and the reduced porosity obtained thanks to the early film crystallization effectively achieved through the UV treatment in oxygen. (C) 2016 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lausanne	Editor
	Language		Wos	000373865700005	Publication Date	2016-03-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0254-0584	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.084	Times cited	4	Open Access
	Notes				Approved	Most recent IF: 2.084
	Call Number	UA @ lucian @ c:irua:144729			Serial	4659
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	Author	de de Meux, A.J.; Bhoolokam, A.; Pourtois, G.; Genoe, J.; Heremans, P.
	Title	Oxygen vacancies effects in a-IGZO : formation mechanisms, hysteresis, and negative bias stress effects			Type	A1 Journal article
	Year	2017	Publication	Physica status solidi : A : applications and materials science	Abbreviated Journal	Phys Status Solidi A
	Volume	214	Issue	6	Pages	1600889
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The amorphous oxide semiconductor Indium-Gallium-Zinc-Oxide (a-IGZO) has gained a large technological relevance as a semiconductor for thin-film transistors in active-matrix displays. Yet, major questions remain unanswered regarding the atomic origin of threshold voltage control, doping level, hysteresis, negative bias stress (NBS), and negative bias illumination stress (NBIS). We undertake a systematic study of the effects of oxygen vacancies on the properties of a-IGZO by relating experimental observations to microscopic insights gained from first-principle simulations. It is found that the amorphous nature of the semiconductor allows unusually large atomic relaxations. In some cases, oxygen vacancies are found to behave as perfect shallow donors without the formation of structural defects. Once structural defects are formed, their transition states can vary upon charge and discharge cycles. We associate this phenomenon to a possible presence of hysteresis in the transfer curve of the devices. Under NBS, the creation of oxygen vacancies becomes energetically very stable, hence thermodynamically very likely. This generation process is correlated with the occurrence of the negative bias stress instabilities observed in a-IGZO transistors. While oxygen vacancies can therefore be related to NBS and hysteresis, it appears unlikely from our results that they are direct causes of NBIS, contrary to common belief.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000403339900012	Publication Date	2017-03-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1862-6300	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.775	Times cited	8	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 1.775
	Call Number	UA @ lucian @ c:irua:144219			Serial	4678
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	Author	Shen, Y.; Lebedev, O.I.; Turner, S.; Van Tendeloo, G.; Song, X.; Yu, X.; Wang, Q.; Chen, H.; Dayeh, S.A.; Wu, T.
	Title	Size-Induced Switching of Nanowire Growth Direction: a New Approach Toward Kinked Nanostructures			Type	A1 Journal article
	Year	2016	Publication	Advanced functional materials	Abbreviated Journal	Adv Funct Mater
	Volume	26	Issue	21	Pages	3687-3695
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Exploring self-assembled nanostructures with controllable architectures has been a central theme in nanoscience and nanotechnology because of the tantalizing perspective of directly integrating such bottom-up nanostructures into functional devices. Here, the growth of kinked single-crystal In2O3 nanostructures consisting of a nanocone base and a nanowire tip with an epitaxial and defect-free transition is demonstrated for the first time. By tailoring the growth conditions, a reliable switching of the growth direction from [111] to [110] or [112] is observed when the Au catalyst nanoparticles at the apexes of the nanocones shrink below approximate to 100 nm. The natural formation of kinked nanoarchitectures at constant growth pressures is related to the size-dependent free energy that changes for different orientations of the nanowires. The results suggest that the mechanism of forming such kinked nanocone-nanowire nanostructures in well-controlled growth environment may be universal for a wide range of functional materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000377597400014	Publication Date	2016-04-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1616-301x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.124	Times cited	2	Open Access
	Notes				Approved	Most recent IF: 12.124
	Call Number	UA @ lucian @ c:irua:144705			Serial	4687
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	Author	Lu, A.K.A.; Houssa, M.; Radu, I.P.; Pourtois, G.
	Title	Toward an understanding of the electric field-induced electrostatic doping in van der Waals heterostructures : a first-principles study			Type	A1 Journal article
	Year	2017	Publication	ACS applied materials and interfaces	Abbreviated Journal	Acs Appl Mater Inter
	Volume	9	Issue	8	Pages	7725-7734
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Since the discovery of graphene, a broad range of two-dimensional (2D) materials has captured the attention of the scientific communities. Materials, such as hexagonal boron nitride (hBN) and the transition metal dichalcogenides (TMDs) family, have shown promising semiconducting and insulating properties that are very appealing for the semiconductor industry. Recently, the possibility of taking advantage of the properties of 2D-based heterostructures has been investigated for low-power nanoelectronic applications. In this work, we aim at evaluating the relation between the nature of the materials used in such heterostructures and the amplitude of the layer-to-layer charge transfer induced by an external electric field, as is typically present in nanoelectronic gated devices. A broad range of combinations of TMDs, graphene, and hBN has been investigated using density functional theory. Our results show that the electric field induced charge transfer strongly depends on the nature of the 2D materials used in the van der Waals heterostructures and to a lesser extent on the relative orientation of the materials in the structure. Our findings contribute to the building of the fundamental understanding required to engineer electrostatically the doping of 2D materials and to establish the factors that drive the charge transfer mechanisms in electron tunneling-based devices. These are key ingredients for the development of 2D -based nanoelectronic devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000395494200119	Publication Date	2017-02-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1944-8244	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.504	Times cited	10	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 7.504
	Call Number	UA @ lucian @ c:irua:142483			Serial	4696
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	Author	Grubova, I.Y.; Surmeneva, M.A.; Huygh, S.; Surmenev, R.A.; Neyts, E.C.
	Title	Density functional theory study of interface interactions in hydroxyapatite/rutile composites for biomedical applications			Type	A1 Journal article
	Year	2017	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	121	Issue	29	Pages	15687-15695
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	To gain insight into the nature of the adhesion mechanism between hydroxyapatite (HA) and rutile (rTiO(2)), the mutual affinity between their surfaces was systematically studied using density functional theory (DFT). We calculated both bulk and surface properties of HA and rTiO(2), and explored the interfacial bonding mechanism of amorphous HA (aHA) surface onto amorphous as well as stoichiometric and nonstoichiometric crystalline rTiO(2). Formation energies of bridging and subbridging oxygen vacancies considered in the rTiO(2)(110) surface were evaluated and compared with other theoretical and experimental results. The interfacial interaction was evaluated through the work of adhesion. For the aHA/rTiO(2)(110) interfaces, the work of adhesion is found to depend strongly on the chemical environment of the rTiO(2)(110) surface. Electronic analysis indicates that the charge transfer is very small in the case of interface formation between aHA and crystalline rTiO(2)(110). In contrast, significant charge transfer occurs between aHA and amorphous rTiO(2) (aTiO(2)) slabs during the formation of the interface. Charge density difference (CDD) analysis indicates that the dominant interactions in the interface have significant covalent character, and in particular the Ti-O and Ca-O bonds. Thus, the obtained results reveal that the aHA/aTiO(2) interface shows a more preferable interaction and is thermodynamically more stable than other interfaces. These results are particularly important for improving the long-term stability of HA-based implants.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000406726200022	Publication Date	2017-06-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	5	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 4.536
	Call Number	UA @ lucian @ c:irua:145195			Serial	4715
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	Author	Vets, C.; Neyts, E.C.
	Title	Stabilities of bimetallic nanoparticles for chirality-selective carbon nanotube growth and the effect of carbon interstitials			Type	A1 Journal article
	Year	2017	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	121	Issue	28	Pages	15430-15436
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Bimetallic nanoparticles play a crucial role in various applications. A better understanding of their properties would facilitate these applications and possibly even enable chirality-specific growth of carbon nanotubes (CNTs). We here examine the stabilities of NiFe, NiGa, and FeGa nanoparticles and the effect of carbon dissolved in NiFe nanoparticles through density functional theory (DFT) calculations and Born Oppenheimer molecular dynamics (BOMD) simulations. We establish that nanoparticles with more Fe in the core and more Ga on the surface are more stable and compare these results with well-known properties such as surface energy and atom size. Furthermore, we find that the nanoparticles become more stable with increasing carbon content, both at 0 K and at 700 K. These results provide a basis for further research into the chirality-specific growth of CNT's.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000406355700050	Publication Date	2017-06-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	2	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 4.536
	Call Number	UA @ lucian @ c:irua:145206			Serial	4725
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	Author	Mehta, A.N.; Zhang, H.; Dabral, A.; Richard, O.; Favia, P.; Bender, H.; Delabie, A.; Caymax, M.; Houssa, M.; Pourtois, G.; Vandervorst, W.
	Title	Structural characterization of SnS crystals formed by chemical vapour deposition			Type	A1 Journal article
	Year	2017	Publication	Journal of microscopy T2 – 20th International Conference on Microscopy of Semiconducting Materials, (MSM), APR 09-13, 2017, Univ Oxford, Univ Oxford, Oxford, ENGLAND	Abbreviated Journal	J Microsc-Oxford
	Volume	268	Issue	3	Pages	276-287
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	<script type='text/javascript'>document.write(unpmarked('The crystal and defect structure of SnS crystals grown using chemical vapour deposition for application in electronic devices are investigated. The structural analysis shows the presence of two distinct crystal morphologies, that is thin flakes with lateral sizes up to 50 m and nanometer scale thickness, and much thicker but smaller crystallites. Both show similar Raman response associated with SnS. The structural analysis with transmission electron microscopy shows that the flakes are single crystals of -SnS with [010] normal to the substrate. Parallel with the surface of the flakes, lamellae with varying thickness of a new SnS phase are observed. High-resolution transmission electron microscopy (TEM), scanning transmission electron microscopy (STEM), first-principles simulations (DFT) and nanobeam diffraction (NBD) techniques are employed to characterise this phase in detail. DFT results suggest that the phase is a strain stabilised \u0027 one grown epitaxially on the -SnS crystals. TEM analysis shows that the crystallites are also -SnS with generally the [010] direction orthogonal to the substrate. Contrary to the flakes the crystallites consist of two to four grains which are tilted up to 15 degrees relative to the substrate. The various grain boundary structures and twin relations are discussed. Under high-dose electron irradiation, the SnS structure is reduced and -Sn formed. It is shown that this damage only occurs for SnS in direct contact with SiO2. Lay description SnS is a p-type semiconductor, which has attracted significant interest for electronic devices due to its unique properties, low-toxicity and abundance of Sn in nature. Although in the past it has been most extensively studied as the absorber material in solar cells, it has recently garnered interest for application as a p-type two-dimensional semiconductor in nanoelectronic devices due to its anisotropic layered structure similar to the better known phosphorene. Tin sulphide can take the form of several phases and the electronic properties of the material depend strongly on its crystal structure. It is therefore crucial to study the crystal structure of the material in order to predict the electronic properties and gain insight into the growth mechanism. In this work, SnS crystals deposited using a chemical vapour deposition technique are investigated extensively for their crystal and defect structure using transmission electron microscopy (TEM) and related techniques. We find the presence of two distinct crystal morphologies, that is thin flakes with lateral sizes up to 50 m and nm scale thickness, and much thicker but smaller crystallites. The flakes are single crystals of -SnS and contain lamellae with varying thickness of a different phase which appear to be -SnS at first glance. High-resolution scanning transmission electron microscopy is used to characterise these lamellae where the annular bright field (ABF) mode better reveals the position of the sulphur columns. The sulphur columns in the lamellae are found to be shifted relative to the -SnS structure which indicates the formation of a new phase which is a distorted version of the phase which we tentatively refer to as \u0027-SnS. Simulations based on density functional theory (DFT) are used to model the interface and a similar shift of sulphur columns in the -SnS layer is observed which takes place as a result of strong interaction at the interface between the two phases resulting in strain transfer. Nanobeam electron diffraction (NBD) is used to map the lattice mismatch in the thickness of the flakes which reveals good in-plane matching and some expansion out-of-plane in the lamellae. Contrary to the flakes the crystallites are made solely of -SnS and consist of two to four grains which are tilted up to 15 degrees relative to the substrate. The various grain boundary structures and twin relations are discussed. At high electron doses, SnS is reduced to -Sn, however the damage occurs only for SnS in direct contact with SiO2.'));
	Address
	Corporate Author				Thesis
	Publisher	Wiley	Place of Publication	Hoboken	Editor
	Language		Wos	000415900300009	Publication Date	2017-09-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-2720	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.692	Times cited	2	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 1.692
	Call Number	UA @ lucian @ c:irua:147692			Serial	4898
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	Author	Radi, A.; Khalil-Allafi, J.; Etminanfar, M.R.; Pourbabak, S.; Schryvers, D.; Amin-Ahmadi, B.
	Title	Influence of stress aging process on variants of nano-N₄Ti₃precipitates and martensitic transformation temperatures in NiTi shape memory alloy			Type	A1 Journal article
	Year	2018	Publication	Materials & design	Abbreviated Journal	Mater Design
	Volume	262	Issue	262	Pages	74-81
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	In this study, the effect of a stress aging process on the microstructure and martensitic phase transformation of NiTi shape memory alloy has been investigated. NiTi samples were aged at 450 degrees C for 1 h and 5 h under different levels of external tensile stress of 15, 60 and 150 MPa. Transmission electron microscopy (TEM) was used to characterize different variants and morphology of precipitates. The results show that application of all stress levels restricts the formation of precipitates variants in the microstructure after I h stress aging process. However, all variants can be detected by prolonging aging time to 5 h at 15 MPa stress level and the variants formation is again restricted by increasing the stress level. Moreover, the stress aging process resulted in changing the shape of precipitates in comparison with that of the stress-free aged samples. Coffee-bean shaped morphologies were detected for precipitates in all stress levels. According to the Differential Scanning Calorimetry (DSC) results, the martensite start temperature (M-s) on cooling shifts to higher temperatures with increasing the tensile stress during the aging process. This can be related to the change ofaustenite to martensite interface energy due to the different volume fractions and variants of precipitates. (c) 2018 Elsevier Ltd. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2018-01-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0264-1275	ISBN		Additional Links	UA library record; ; WoS full record; WoS citing articles
	Impact Factor	4.364	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.364
	Call Number	UA @ lucian @ c:irua:149854			Serial	4938
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	Author	Heyne, M.H.; Marinov, D.; Braithwaite, N.; Goodyear, A.; de Marneffe, J.-F.; Cooke, M.; Radu, I.; Neyts, E.C.; De Gendt, S.
	Title	A route towards the fabrication of 2D heterostructures using atomic layer etching combined with selective conversion			Type	A1 Journal article
	Year	2019	Publication	2D materials	Abbreviated Journal	2D Mater
	Volume	6	Issue	3	Pages	035030
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Heterostructures of low-dimensional semiconducting materials, such as transition metal dichalcogenides (MX2), are promising building blocks for future electronic and optoelectronic devices. The patterning of one MX2 material on top of another one is challenging due to their structural similarity. This prevents an intrinsic etch stop when conventional anisotropic dry etching processes are used. An alternative approach consist in a two-step process, where a sacrificial silicon layer is pre-patterned with a low damage plasma process, stopping on the underlying MoS2 film. The pre-patterned layer is used as sacrificial template for the formation of the top WS2 film. This study describes the optimization of a cyclic Ar/Cl-2 atomic layer etch process applied to etch silicon on top of MoS2, with minimal damage, followed by a selective conversion of the patterned Si into WS2. The impact of the Si atomic layer etch towards the MoS2 is evaluated: in the ion energy range used for this study, MoS2 removal occurs in the over-etch step over 1-2 layers, leading to the appearance of MoOx but without significant lattice distortions to the remaining layers. The combination of Si atomic layer etch, on top of MoS2, and subsequent Si-to-WS2 selective conversion, allows to create a WS2/MoS2 heterostructure, with clear Raman signals and horizontal lattice alignment. These results demonstrate a scalable, transfer free method to achieve horizontally individually patterned heterostacks and open the route towards wafer-level processing of 2D materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000468335500004	Publication Date	2019-04-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2053-1583	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.937	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 6.937
	Call Number	UA @ admin @ c:irua:160229			Serial	5266
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	Author	Grubova, I.Y.; Surmeneva, M.A.; Huygh, S.; Surmenev, R.A.; Neyts, E.C.
	Title	Effects of silicon doping on strengthening adhesion at the interface of the hydroxyapatite-titanium biocomposite : a first-principles study			Type	A1 Journal article
	Year	2019	Publication	Computational materials science	Abbreviated Journal	Comp Mater Sci
	Volume	159	Issue	159	Pages	228-234
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this paper we employ first-principles calculations to investigate the effect of substitutional Si doping in the amorphous calcium-phosphate (a-HAP) structure on the work of adhesion, integral charge transfer, charge density difference and theoretical tensile strengths between an a-HAP coating and amorphous titanium dioxide (a-TiO2) substrate systemically. Our calculations demonstrate that substitution of a P atom by a Si atom in a-HAP (a-Si-HAP) with the creation of OH-vacancies as charge compensation results in a significant increase of the bonding strength of the coating to the substrate. The work of adhesion of the optimized Si-doped interfaces reaches a value of up to -2.52 J m(-2), which is significantly higher than for the stoichiometric a-HAP/a-TiO2. Charge density difference analysis indicates that the dominant interactions at the interface have significant covalent character, and in particular two Ti-O and three Ca-O bonds are formed for a-Si-HAP/a-TiO2 and one Ti-O and three Ca-O bonds for a-HAP/a-TiO2. From the stress-strain curve, the Young's modulus of a-Si-HAP/a-TiO2 is calculated to be about 25% higher than that of the a-HAP/a-TiO2, and the yielding stress is about 2 times greater than that of the undoped model. Our calculations therefore demonstrate that the presence of Si in the a-HAP structure strongly alters not only the bioactivity and resorption rates, but also the mechanical properties of the a-HAP/a-TiO2 interface. The results presented here provide an important theoretical insight into the nature of the chemical bonding at the a-HAP/a-TiO2 interface, and are particularly significant for the practical medical applications of HAP-based biomaterials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000457856900023	Publication Date	2018-12-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0927-0256	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.292	Times cited	1	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.292
	Call Number	UA @ admin @ c:irua:157480			Serial	5272
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	Author	Wardenier, N.; Vanraes, P.; Nikiforov, A.; Van Hulle, S.W.H.; Leys, C.
	Title	Removal of micropollutants from water in a continuous-flow electrical discharge reactor			Type	A1 Journal article
	Year	2019	Publication	Journal of hazardous materials	Abbreviated Journal	J Hazard Mater
	Volume	362	Issue	362	Pages	238-245
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The emergence of micropollutants into our aquatic resources is regarded as an issue of increasing environmental concern. To protect the aquatic environment against further contamination with micropollutants, treatment with advanced oxidation processes (AOPs) is put forward as a promising technique. In this work, an innovative AOP based on electrical discharges in a continuous-flow pulsed dielectric barrier discharge (DBD) reactor with falling water film over activated carbon textile is examined for its potential application in water treatment. The effect of various operational parameters including feed gas type, gas flow rate, water flow rate and power on removal and energy efficiency has been studied. To this end, a synthetic micropollutant mixture containing five pesticides (atrazine, alachlor, diuron, dichlorvos and pentachlorophenol), two pharmaceuticals (carbamazepine and 1,7-alpha-ethinylestradiol), and 1 plasticizer (bisphenol A) is used. While working under optimal conditions, energy consumption was situated in the range 2.42-4.25 kW h/m(3), which is about two times lower than the economically viable energy cost of AOPs (5 kW h/m(3)). Hence, the application of non-thermal plasma could be regarded as a promising alternative AOP for (industrial) wastewater remediation.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000449127500027	Publication Date	2018-08-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0304-3894	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.065	Times cited	13	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 6.065
	Call Number	UA @ admin @ c:irua:155358			Serial	5279
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	Author	Jafarzadeh, A.; Bal, K.M.; Bogaerts, A.; Neyts, E.C.
	Title	CO₂ activation on TiO₂-supported Cu₅ and Ni₅ nanoclusters : effect of plasma-induced surface charging			Type	A1 Journal article
	Year	2019	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	123	Issue	11	Pages	6516-6525
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Surface charging is an often overlooked factor in many plasma-surface interactions and in particular in plasma catalysis. In this study, we investigate the effect of excess electrons induced by a plasma on the adsorption properties of CO2 on titania-supported Cu-5 and Ni-5 clusters using spin-polarized and dispersion-corrected density functional theory calculations. The effect of excess electrons on the adsorption of Ni and Cu pentamers as well as on CO2 adsorption on a pristine anatase TiO2(101) slab is studied. Our results indicate that adding plasma-induced excess electrons to the system leads to further stabilization of the bent CO2 structure. Also, dissociation of CO2 on charged clusters is energetically more favorable than on neutral clusters. We hypothesize that surface charge is a plausible cause for the synergistic effects sometimes observed in plasma catalysis.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000462260700024	Publication Date	2019-02-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	4	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.536
	Call Number	UA @ admin @ c:irua:159422			Serial	5281
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	Author	Janssens, K.; Vekemans, B.; Adams, F.; van Espen, P.; Mutsaers, P.
	Title	Accurate evaluation of \mu-PIXE and \mu-XRF spectral data through iterative least squares fitting			Type	A1 Journal article
	Year	1996	Publication	Nuclear instruments and methods in physics research: B: beam interactions with materials and atoms T2 – 7th International Conference on Particle Induced X-ray Emission and Its Analytical Applications, MAY 26-30, 1995, Abano Terme, Italy	Abbreviated Journal	7th International Conference on Particle Induced X-ray Emission and Its Analytical Applications, MAY
	Volume	109	Issue		Pages	179-185
	Keywords	A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Chemometrics (Mitac 3)
	Abstract	The integration of the nonlinear least squares X-ray spectrum evaluation progam AXIL. into a mu-PIXE and a mu-XRF setup is discussed. The use of the software when procesing data sets derived from biological and geological samples is described.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	A1996UV44400035	Publication Date	2002-07-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0168-583x	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:95887			Serial	5457
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	Author	Šmit, Ž.; Janssens, K.; Proost, K.; Langus, I.
	Title	Confocal μ-XRF depth analysis of paint layers			Type	A1 Journal article
	Year	2004	Publication	Nuclear instruments and methods in physics research: B: beam interactions with materials and atoms	Abbreviated Journal	Nucl Instrum Meth B
	Volume	219	Issue		Pages	35-40
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Focused narrow-band beam of the synchrotron radiation was used for in-depth analysis of historic and modern paint layers. The fluorescent radiation induced by 21 keV impact radiation was detected by a Si(Li) detector equipped with a polycapillary X-ray lens in con-focal geometry. Scanning of the sample was performed by a motorized xyz stage. Space resolution of 30 ìm was achieved. The procedure of evaluation of concentrations was based on the independent parameter method and included absorption of radiation in the outer layers and secondary fluorescence enhancement induced by hard X-rays of the same and neighboring layers.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000221895800009	Publication Date	2004-02-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0168-583x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.109	Times cited	69	Open Access
	Notes				Approved	Most recent IF: 1.109; 2004 IF: 0.997
	Call Number	UA @ admin @ c:irua:71386			Serial	5552
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	Author	Proost, K.; Janssens, K.; Wagner, B.; Bulska, E.; Schreiner, M.
	Title	Determination of localized Fe²⁺/Fe³⁺ ratios in inks of historic documents by means of \mu-XANES			Type	A1 Journal article
	Year	2004	Publication	Nuclear instruments and methods in physics research: B: beam interactions with materials and atoms	Abbreviated Journal	Nucl Instrum Meth B
	Volume	213	Issue		Pages	723-728
	Keywords	A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	An important part of the European cultural heritage is composed of hand-written documents. Many of these documents were drawn up with iron-gall ink. This type of ink present a serious conservation problem, as it slowly oxidizes ('burns') the paper it is written on, thereby gradually disintegrating the historic document. Acid hydrolysis of the cellulose and/or the oxidation of organic compounds promoted by radical intermediates that are formed due to the presence of Fe2+ ions are considered to be the cause of the disintegration. mu-XANES measurements were performed with a lateral resolution of 30-50 mum in order to determine the local Fe2+/Fe3+ ratio in 19th C. documents from the Austrian National Archives and fragments of 16th C documents from the Polish National Library. In the 19th C documents, no significant amount of Fe2+ was detected. On the other hand, in the 16th C fragments, significant amounts of Fe2+ and appreciable differences in distribution of Fe2+ and Fe3+ within individual letters/ink stains were observed. (C) 2003 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000187020700144	Publication Date	2003-06-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0168-583x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.109	Times cited		Open Access
	Notes				Approved	Most recent IF: 1.109; 2004 IF: 0.997
	Call Number	UA @ admin @ c:irua:45378			Serial	5573
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