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“The dawn of surface analysis that stands by the side users: ultra-thin film analysis by rf-GDOES”. Shimizu K, Habazaki H, Bender H, Gijbels R, Engineering materials 52, 97 (2004)
Keywords: A3 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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“The determination of the interface structure between ionocovalent compounds: the general case study of the Al2O3/ZrO2 large mis-fit system”. Trolliard G, Benmechta R, Mercurio D, Lebedev OI, Journal of materials chemistry 16, 3640 (2006). http://doi.org/10.1039/b604232e
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Times cited: 6
DOI: 10.1039/b604232e
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“The Dominant Pathways for the Conversion of Methane into Oxygenates and Syngas in an Atmospheric Pressure Dielectric Barrier Discharge”. De Bie C, van Dijk J, Bogaerts A, The journal of physical chemistry: C : nanomaterials and interfaces 119, 22331 (2015). http://doi.org/10.1021/acs.jpcc.5b06515
Abstract: A one-dimensional fluid model for a dielectric barrier discharge in CH4/O2 and CH4/CO2 gas mixtures is developed. The model describes the gas-phase chemistry for partial oxidation and for dry reforming of methane. The spatially averaged densities of the various plasma species are presented as a function of time and initial gas mixing ratio. Besides, the conversion of the inlet gases and the selectivities of the reaction products are calculated. Syngas, higher hydrocarbons, and higher oxygenates are typically found to be important reaction products. Furthermore, the main underlying reaction pathways for the formation of syngas, methanol, formaldehyde, and other higher oxygenates are determined.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.536
Times cited: 46
DOI: 10.1021/acs.jpcc.5b06515
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“The effect of molecular structure of organic compound on the direct high-pressure synthesis of boron-doped nanodiamond: Effect of organic compound on synthesis of boron-doped nanodiamond”. Ekimov EA, Kudryavtsev OS, Turner S, Korneychuk S, Sirotinkin VP, Dolenko TA, Vervald AM, Vlasov II, Physica status solidi : A : applications and materials science 213, 2582 (2016). http://doi.org/10.1002/pssa.201600181
Abstract: Evolution of crystalline phases with temperature has been studied in materials produced by high-pressure high-temperature treatment of 9-borabicyclo[3.3.1]nonane dimer (9BBN), triphenylborane and trimesitylborane. The boron-doped diamond nanoparticles with a size below 10 nm were obtained at 8–9 GPa and temperatures 970–1250 °C from 9BBN only. Bridged structure and the presence of boron atom in the carbon cycle of 9BBN were revealed to be a key point for the direct synthesis of doped diamond nanocrystals. The diffusional transformation of the disordered carbon phase is suggested to be the main mechanism of the nanodiamond formation from 9BBN in the temperature range of 970–1400 °C. Aqueous suspensions of primary boron-doped diamond nanocrystals were prepared upon removal of non-diamond phases that opens wide opportunities for application of this new nanomaterial in electronics and biotechnologies.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.775
Times cited: 8
DOI: 10.1002/pssa.201600181
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“The effect of surface defects on the vortex expulsion and penetration in mesoscopic superconducting disks”. Baelus BJ, Peeters FM, Physica: C : superconductivity
T2 –, 7th International Conference on Materials and Mechanisms of, Superconductive and High Temperature Superconductors, MAY 25-30, 2003, Rio de Janeiro, BRAZIL 408, 543 (2004). http://doi.org/10.1016/j.physc.2004.03.206
Abstract: Within the framework of the nonlinear Ginzburg-Landau theory we investigate how the vortex expulsion and penetration fields are influenced by the presence of surface defects in superconducting disks with zero thickness. We studied different types and sizes of defects. (C) 2004 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.404
Times cited: 1
DOI: 10.1016/j.physc.2004.03.206
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“The effects of moderate thermal treatments under air on LiFePO4-based nano powders”. Hamelet S, Gibot P, Casas-Cabanas M, Bonnin D, Grey CP, Cabana J, Leriche JB, Rodriguez-Carvajal J, Courty M, Levasseur S, Carlach P, Van Thournout M, Tarascon JM, Masquelier C;, Journal of materials chemistry 19, 3979 (2009). http://doi.org/10.1039/b901491h
Abstract: The thermal behavior under air of LiFePO(4)-based powders was investigated through the combination of several techniques such as temperature-controlled X-ray diffraction, thermogravimetric analysis and Mossbauer and NMR spectroscopies. The reactivity with air at moderate temperatures depends on the particle size and leads to progressive displacement of Fe from the core structure yielding nano-size Fe(2)O(3) and highly defective, oxidized Li(x)Fe(y)PO(4) compositions whose unit-cell volume decreases dramatically when the temperature is raised between 400 and 600 K. The novel LiFePO(4)-like compositions display new electrochemical reactivity when used as positive electrodes in Li batteries. Several redox phenomena between 3.4 V and 2.7 V vs. Li were discovered and followed by in-situ X-ray diffraction, which revealed two distinct solid solution domains associated with highly anisotropic variations of the unit-cell constants.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Times cited: 93
DOI: 10.1039/b901491h
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“The future of organic photovoltaic solar cells as a direct power source for consumer electronics”. Lizin S, Van Passel S, De Schepper E, Vranken L, Solar Energy Materials And Solar Cells 103, 1 (2012). http://doi.org/10.1016/J.SOLMAT.2012.04.001
Abstract: As the search for marketable photovoltaic solar cells continues, organic photovoltaic (OPV) solar cells have been identified as a technology with many attractive features for commercialization. Most photovoltaic technologies on the market today were improved in the consumer electronics market segment. A similar evolution has been envisioned for OPV. Hence this paper investigates consumer preferences for solar cells directly powering consumer electronics. Choice experiments were designed and responses were collected using a random sample of 300 individuals from the Flemish region (northern part of Belgium). Results allow for computation of attribute importance, willingness to pay (WTP), and simulation of theoretical market share. These measures point towards OPV being able to reach considerable market share in the long run, bearing in mind that efforts are first needed in elevating OPV's efficiency and lifetime as they most determine consumers' preferences. Price is found to be the least important product characteristic for OPV solar cells to be incorporated in consumer electronics devices. We therefore warn against generalizing attributes' importance across the boundaries of market segments. (C) 2012 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM)
Impact Factor: 4.784
Times cited: 25
DOI: 10.1016/J.SOLMAT.2012.04.001
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“The influence of surface oxides on the distribution and release of nickel from Nitinol wires”. Shabalovskaya SA, Tian H, Anderegg JW, Schryvers DU, Carroll WU, van Humbeeck J, Biomaterials 30, 468 (2009). http://doi.org/10.1016/j.biomaterials.2008.10.014
Abstract: The patterns of Ni release from Nitinol vary depending on the type of material (NiTi alloys with low or no processing versus commercial wires or sheets). A thick TiO2 layer generated on the wire surface during processing is often considered as a reliable barrier against Ni release. The present study of Nitinol wires with surface oxides resulting from production was conducted to identify the sources of Ni release and its distribution in the surface sublayers. The chemistry and topography of the surfaces of Nitinol wires drawn using different techniques were studied with XPS and SEM. The distribution of Ni into surface depth and the surface oxide thickness were evaluated using Auger spectroscopy, TEM with FIB and ELNES. Ni release was estimated using either ICPA or AAS. Potentiodynamic potential polarization of selected wires was performed in as-received state with no strain and in treated strained samples. Wire samples in the as-received state showed low breakdown potentials (200 mV); the improved corrosion resistance of these wires after treatment was not affected by strain. It is shown how processing techniques affect surface topography, chemistry and also Ni release. Nitinol wires with the thickest surface oxide TiO2 (up to 720 nm) showed the highest Ni release, attributed to the presence of particles of essentially pure Ni whose number and size increased while approaching the interface between the surface and the bulk. The biological implications of high and lasting Ni release are also discussed.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 8.402
Times cited: 102
DOI: 10.1016/j.biomaterials.2008.10.014
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“The influence of synthesis method on the local structure and electrochemical properties of Li-rich/Mn-rich NMC cathode materials for Li-Ion batteries”. Hendrickx M, Paulus A, Kirsanova MA, Van Bael MK, Abakumov AM, Hardy A, Hadermann J, Nanomaterials 12, 2269 (2022). http://doi.org/10.3390/NANO12132269
Abstract: Electrochemical energy storage plays a vital role in combating global climate change. Nowadays lithium-ion battery technology remains the most prominent technology for rechargeable batteries. A key performance-limiting factor of lithium-ion batteries is the active material of the positive electrode (cathode). Lithium- and manganese-rich nickel manganese cobalt oxide (LMR-NMC) cathode materials for Li-ion batteries are extensively investigated due to their high specific discharge capacities (>280 mAh/g). However, these materials are prone to severe capacity and voltage fade, which deteriorates the electrochemical performance. Capacity and voltage fade are strongly correlated with the particle morphology and nano- and microstructure of LMR-NMCs. By selecting an adequate synthesis strategy, the particle morphology and structure can be controlled, as such steering the electrochemical properties. In this manuscript we comparatively assessed the morphology and nanostructure of LMR-NMC (Li1.2Ni0.13Mn0.54Co0.13O2) prepared via an environmentally friendly aqueous solution-gel and co-precipitation route, respectively. The solution-gel (SG) synthesized material shows a Ni-enriched spinel-type surface layer at the {200} facets, which, based on our post-mortem high-angle annual dark-field scanning transmission electron microscopy and selected-area electron diffraction analysis, could partly explain the retarded voltage fade compared to the co-precipitation (CP) synthesized material. In addition, deviations in voltage fade and capacity fade (the latter being larger for the SG material) could also be correlated with the different particle morphology obtained for both materials.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 5.3
DOI: 10.3390/NANO12132269
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“The influence of the alcohol concentration on the structural ordering of mesoporous silica: cosurfactant versus cosolvent”. Liu S, Cool P, Collart O, van der Voort P, Vansant EF, Lebedev OI, Van Tendeloo G, Jiang M, The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical 107, 10405 (2003). http://doi.org/10.1021/jp034410w
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
Impact Factor: 3.177
Times cited: 134
DOI: 10.1021/jp034410w
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“The influence of the cationic ratio on the incorporation of Ti4+ in the brucite-like sheets of layered double hydroxides”. Seftel EM, Popovici E, Mertens M, Van Tendeloo G, Cool P, Vansant E, Microporous and mesoporous materials: zeolites, clays, carbons and related materials 111, 12 (2008). http://doi.org/10.1016/j.micromeso.2007.07.008
Keywords: A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Electron microscopy for materials research (EMAT)
Impact Factor: 3.615
Times cited: 29
DOI: 10.1016/j.micromeso.2007.07.008
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“The influence of the h-BN morphology and structure on the c-BN growth”. Nistor L, Teodorescu V, Ghica C, van Landuyt J, Dinca G, Georgeoni P, Diamond and related materials
T2 –, 11th European Conference on Diamond, Diamond-like Materials, Carbon, Nanotubes, Nitrides and Silicon Carbide (Diamond 2000), SEP 03-08, 2000, OPORTO, PORTUGAL 10, 1352 (2001). http://doi.org/10.1016/S0925-9635(00)00377-0
Abstract: The morphology and structure of hexagonal graphitic BN (h-BN) powders with graphitization indices GI <5, used as precursors for the synthesis of cubic BN (c-BN) crystals, has been investigated by transmission electron microscopy in diffraction contrast and high resolution. We show that besides the GI, which is a general parameter for controlling the structural quality of h-EN ponders, some other microstructural features strongly influence the synthesis of c-BN. In our opinion, the high reactivity of some h-BN powders results from the presence of some nucleation centers for c-BN, observed at the edges of the h-BN particles. They are formed by a rearrangement of the graphitic (0002) planes by bending back, joining in pairs and forming locally nanoarches (half nanotubes). In these particular places, the nature of bonding locally turns towards sp(3), as in the case of c-BN, (C) 2001 Elsevier Science B.V. All rights reserved.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.561
Times cited: 17
DOI: 10.1016/S0925-9635(00)00377-0
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“The isotope effect in hydrogen-bonded systems”. Bussmann-Holder A, Michel KH, International journal of modern physics: B: condensed matter physics, statistical physics, applied physics
T2 –, 1st International Conference on New Theories, Discoveries, and, Applications of Superconductors and Related Materials (New3SC-1), FEB 19-24, 19 12, 3406 (1998). http://doi.org/10.1142/S021797929800274X
Abstract: The giant isotope effect on the ferro- and antiferroelectric transition temperature upon deuteration of hydrogen-bonded systems is well known experimentally since various decades. Yet, theoretically only recently a microscopic understanding of this effect has been achieved which, specifically, took into account the geometry of the O ... H ... O bond. The implications of this modeling are multiple as numerous hydrogen-bonded organic systems show the same effects as ferro- and antiferroelectrics, i.e., cooperative proton tunneling at a well-defined temperature.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 0.736
DOI: 10.1142/S021797929800274X
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“The Li3RuyNb1-yO4 (0 ≤y&le, 1) System: Structural Diversity and Li Insertion and Extraction Capabilities”. Jacquet Q, Perez A, Batuk D, Van Tendeloo G, Rousse G, Tarascon J-M, Chemistry of materials 29, 5331 (2017). http://doi.org/10.1021/acs.chemmater.7b01511
Abstract: Searching for novel high-capacity electrode materials combining cationic and anionic redox processes is an ever-growing activity within the field of Li-ion batteries. In this respect, we report on the exploration of the Li3RuyNb1-yO4 (O <= y <= 1) system with an O/M ratio of 4 to maximize the number of oxygen lone pairs, responsible for the anionic redox. We show that this system presents a very rich crystal chemistry with the existence of four structural types, which derive from the rocksalt structure but differ in their cationic arrangement, creating either zigzag, helical, jagged chains or clusters. From an electrochemical standpoint, these compounds are active on reduction via a classical cationic insertion process. The oxidation process is more complex, because of the instability of the delithiated phase. Our results promote the use of the rich Li3MO4 family as a viable platform for a better understanding of the relationships between structure and anionic redox activity.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 9.466
Times cited: 17
DOI: 10.1021/acs.chemmater.7b01511
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“The merging of silica-surfactant microspheres under hydrothermal conditions”. Liu S, Lebedev OI, Mertens M, Meynen V, Cool P, Van Tendeloo G, Vansant EF, Microporous and mesoporous materials: zeolites, clays, carbons and related materials 116, 141 (2008). http://doi.org/10.1016/j.micromeso.2008.03.034
Abstract: Post-synthesis hydrothermal treatments have been used to improve the quality of MCM-41 materials. In our latest work, merging of surfactant-containing silica microspheres during the hydrothermal treatments was observed. Mechanistic insights and the different stages that are involved in the merging process can be summarized as follows. First, the surfaces of the starting microspheres open up due to the dissolution of silica. Then the dissolved silica species provide mass source for the formation of particle necks connecting two neighboring microspheres. Gradually, surfaces of the starting microspheres are flattened to meet the needs of further growth of the necks. Finally, some chain-like highly-ordered mesoporous structures up to several micrometers are formed. The observed merging of the surfactant-containing microspheres is a re-assembling process, which is under the control of electrostatic force between the dissolved silica species and the surfactant cations. The occluded surfactant cations in the precursor spheres play important roles in the merging process.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
Impact Factor: 3.615
Times cited: 5
DOI: 10.1016/j.micromeso.2008.03.034
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“The path towards efficient wide band gap thin-film kesterite solar cells with transparent back contact for viable tandem application”. Khelifi S, Brammertz G, Choubrac L, Batuk M, Yang S, Meuris M, Barreau N, Hadermann J, Vrielinck H, Poelman D, Neyts K, Vermang B, Lauwaert J, Solar Energy Materials And Solar Cells 219, 110824 (2021). http://doi.org/10.1016/j.solmat.2020.110824
Abstract: Wide band gap thin-film kesterite solar cell based on non-toxic and earth-abundant materials might be a suitable candidate as a top cell for tandem configuration in combination with crystalline silicon as a bottom solar cell. For this purpose and based on parameters we have extracted from electrical and optical characterization techniques of Cu2ZnGeSe4 absorbers and solar cells, a model has been developed to describe the kesterite top cell efficiency limitations and to investigate the different possible configurations with transparent back contact for fourterminal tandem solar cell application. Furthermore, we have studied the tandem solar cell performance in view of the band gap and the transparency of the kesterite top cell and back contact engineering. Our detailed analysis shows that a kesterite top cell with efficiency > 14%, a band gap in the range of 1.5-1.7 eV and transparency above 80% at the sub-band gaps photons energies are required to achieve a tandem cell with higher efficiency than with a single silicon solar cell.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 4.784
DOI: 10.1016/j.solmat.2020.110824
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“The remarkable and intriguing resistance to oxidation of 2D ordered hcp Co nanocrystals: a new intrinsic property”. Lisiecki I, Turner S, Bals S, Pileni MP, Van Tendeloo G, Chemistry of materials 21, 2335 (2009). http://doi.org/10.1021/cm900284u
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 9.466
Times cited: 28
DOI: 10.1021/cm900284u
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“The role of nanocluster aggregation, coalescence, and recrystallization in the electrochemical deposition of platinum nanostructures”. Ustarroz J, Altantzis T, Hammons JA, Hubin A, Bals S, Terryn H, Chemistry of materials 26, 2396 (2014). http://doi.org/10.1021/cm403178b
Abstract: By using an optimized characterization approach that combines aberration-corrected transmission electron microscopy, electron tomography, and in situ ultrasmall angle X-ray scattering (USAXS), we show that the early stages of Pt electrochemical growth on carbon substrates may be affected by the aggregation, self-alignment, and partial coalescence of nanoclusters of d ≈ 2 nm. The morphology of the resulting nanostructures depends on the degree of coalescence and recrystallization of nanocluster aggregates, which in turn depends on the electrodeposition potential. At low overpotentials, a self-limiting growth mechanism may block the epitaxial growth of primary nanoclusters and results in loose dendritic aggregates. At more negative potentials, the extent of nanocluster coalescence and recrystallization is larger and further growth by atomic incorporation may be allowed. On one hand, this suggests a revision of the VolmerWeber island growth mechanism. Whereas this theory has traditionally assumed direct attachment as the only growth mechanism, it is suggested that nanocluster self-limiting growth, aggregation, and coalescence should also be taken into account during the early stages of nanoscale electrodeposition. On the other hand, depending on the deposition potential, ultrahigh porosities can be achieved, turning electrodeposition in an ideal process for highly active electrocatalyst production without the need of using high surface area carbon supports.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 9.466
Times cited: 55
DOI: 10.1021/cm403178b
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“The role of SnF₂, additive on interface formation in all lead-free FASnI₃, perovskite solar cells”. Zillner J, Boyen H-G, Schulz P, Hanisch J, Gauquelin N, Verbeeck J, Kueffner J, Desta D, Eisele L, Ahlswede E, Powalla M, Advanced functional materials , 2109649 (2022). http://doi.org/10.1002/ADFM.202109649
Abstract: Tin-based perovskites are promising alternative absorber materials for leadfree perovskite solar cells but need strategies to avoid fast tin (Sn) oxidation. Generally, this reaction can be slowed down by the addition of tin fluoride (SnF2) to the perovskite precursor solution, which also improves the perovskite layer morphology. Here, this work analyzes the spatial distribution of the additive within formamidinium tin triiodide (FASnI(3)) films deposited on top of poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) hole transporting layers. Employing time-of-flight secondary ion mass spectrometry and a combination of hard and soft X-ray photoelectron spectroscopy, it is found that Sn F2 preferably accumulates at the PEDOT:PSS/perovskite interface, accompanied by the formation of an ultrathin SnS interlayer with an effective thickness of approximate to 1.2 nm.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 19
Times cited: 22
DOI: 10.1002/ADFM.202109649
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“The role of the electrode surface in Na-Air batteries : insights in electrochemical product formation and chemical growth of NaO2”. Lutz L, Corte DAD, Chen Y, Batuk D, Johnson LR, Abakumov A, Yate L, Azaceta E, Bruce PG, Tarascon J-M, Grimaud A, Advanced energy materials 8, 1701581 (2018). http://doi.org/10.1002/AENM.201701581
Abstract: The Na-air battery, because of its high energy density and low charging overpotential, is a promising candidate for low-cost energy storage, hence leading to intensive research. However, to achieve such a battery, the role of the positive electrode material in the discharge process must be understood. This issue is herein addressed by exploring the electrochemical reduction of oxygen, as well as the chemical formation and precipitation of NaO2 using different electrodes. Whereas a minor influence of the electrode surface is demonstrated on the electrochemical formation of NaO2, a strong dependence of the subsequent chemical precipitation of NaO2 is identified. In the origin, this effect stems from the surface energy and O-2/O-2(-) affinity of the electrode. The strong interaction of Au with O-2/O-2(-) increases the nucleation rate and leads to an altered growth process when compared to C surfaces. Consequently, thin (3 mu m) flakes of NaO2 are found on Au, whereas on C large cubes (10 mu m) of NaO2 are formed. This has significant impact on the cell performance and leads to four times higher capacity when C electrodes with low surface energy and O-2/O-2(-) affinity are used. It is hoped that these findings will enable the design of new positive electrode materials with optimized surfaces.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 16.721
Times cited: 13
DOI: 10.1002/AENM.201701581
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“The two electron artificial molecule”. Partoens B, Matulis A, Peeters FM, Physical review : B : condensed matter and materials physics 59, 1617 (1999). http://doi.org/10.1103/PhysRevB.59.1617
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 34
DOI: 10.1103/PhysRevB.59.1617
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“The use of convergent beam electron diffraction for stress measurements in shallow trench isolation structures”. Stuer C, van Landuyt J, Bender H, Rooyackers R, Badenes G, Materials science in semiconductor processing 4, 117 (2001). http://doi.org/10.1016/S1369-8001(00)00110-4
Abstract: Shallow trench isolation (STI) is a promising technology for the isolation structures of the new generation of ULSI devices with dimensions below 0.18 mum. The various processing steps cause stress fields in STI structures, which can lead to defect formation in the silicon substrate. In their turn, stress fields affect the electrical parameters and the reliability of devices. Convergent beam electron diffraction (CBED) is used in this study to examine the influence of a wet and a dry pre-gate oxidation on the stress distribution around STI structures. The measurements are performed on STI structures with different width and spacing. CBED analysis is compared with bright-field TEM images. Defects are observed in high-strain areas of small isolated structures. (C) 2001 Elsevier Science Ltd. All rights reserved.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 2.359
Times cited: 6
DOI: 10.1016/S1369-8001(00)00110-4
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“Theoretical and experimental investigation of conjugation of 1,6-hexanedithiol on MoS2”. Gul A, Bacaksiz C, Unsal E, Akbali B, Tomak A, Zareie HM, Sahin H, Materials Research Express 5, 036415 (2018). http://doi.org/10.1088/2053-1591/AAB4A6
Abstract: We report an experimental and theoretical investigation of conjugation of 1,6-Hexaneditihiol (HDT) on MoS2 which is prepared by mixing MoS2 structure and HDT molecules in proper solvent. Raman spectra and the calculated phonon bands reveal that the HDT molecules bind covalently to MoS2. Surface morphology of MoS2/HDTstructure is changed upon conjugation ofHDTon MoS2 and characterized by using Scanning Electron Microscope (SEM). Density Functional Theory (DFT) based calculations show that HOMO-LUMO band gap of HDT is altered after the conjugation and two-S binding (handle-like) configuration is energetically most favorable among three different structures. This study displays that the facile thiol functionalization process of MoS2 is promising strategy for obtaining solution processable MoS2.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.068
Times cited: 2
DOI: 10.1088/2053-1591/AAB4A6
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“Theoretical investigation of grain size tuning during prolonged bias-enhanced nucleation”. Eckert M, Mortet V, Zhang L, Neyts E, Verbeeck J, Haenen ken, Bogaerts A, Chemistry of materials 23, 1414 (2011). http://doi.org/10.1021/cm102481y
Abstract: In this paper, the effects of prolonged bias-enhanced nucleation (prolonged BEN) on the growth mechanisms of diamond are investigated by molecular dynamics (MD) and combined MD-Metropolis Monte Carlo (MD-MMC) simulations. First, cumulative impacts of CxHy+ and Hx+ on an a-C:H/nanodiamond composite were simulated; second, nonconsecutive impacts of the dominant ions were simulated in order to understand the observed phenomena in more detail. As stated in the existing literature, the growth of diamond structures during prolonged BEN is a process that takes place below the surface of the growing film. The investigation of the penetration behavior of CxHy+ and Hx+ species shows that the carbon-containing ions remain trapped within this amorphous phase where they dominate mechanisms like precipitation of sp3 carbon clusters. The H+ ions, however, penetrate into the crystalline phase at high bias voltages (>100 V), destroying the perfect diamond structure. The experimentally measured reduction of grain sizes at high bias voltage, reported in the literature, might thus be related to penetrating H+ ions. Furthermore, the CxHy+ ions are found to be the most efficient sputtering agents, preventing the build up of defective material.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 9.466
Times cited: 9
DOI: 10.1021/cm102481y
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“Theoretical study of electronic and optical properties of inverted GaAs/AlxGa1-xAs quantum dots with smoothed interfaces in an external magnetic field”. Mlinar V, Schliwa A, Bimberg D, Peeters FM, Physical review : B : condensed matter and materials physics 75, 205308 (2007). http://doi.org/10.1103/PhysRevB.75.205308
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 14
DOI: 10.1103/PhysRevB.75.205308
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“Theoretical study of scattering in graphene ribbons in the presence of structural and atomistic edge roughness”. Moors K, Contino A, Van de Put ML, Vandenberghe WG, Fischetti M V, Magnus W, Sorée B, Physical review materials 3, 024001 (2019). http://doi.org/10.1103/PHYSREVMATERIALS.3.024001
Abstract: We investigate the diffusive electron-transport properties of charge-doped graphene ribbons and nanoribbons with imperfect edges. We consider different regimes of edge scattering, ranging from wide graphene ribbons with (partially) diffusive edge scattering to ribbons with large width variations and nanoribbons with atomistic edge roughness. For the latter, we introduce an approach based on pseudopotentials, allowing for an atomistic treatment of the band structure and the scattering potential, on the self-consistent solution of the Boltzmann transport equation within the relaxation-time approximation and taking into account the edge-roughness properties and statistics. The resulting resistivity depends strongly on the ribbon orientation, with zigzag (armchair) ribbons showing the smallest (largest) resistivity and intermediate ribbon orientations exhibiting intermediate resistivity values. The results also show clear resistivity peaks, corresponding to peaks in the density of states due to the confinement-induced subband quantization, except for armchair-edge ribbons that show a very strong width dependence because of their claromatic behavior. Furthermore, we identify a strong interplay between the relative position of the two valleys of graphene along the transport direction, the correlation profile of the atomistic edge roughness, and the chiral valley modes, leading to a peculiar strongly suppressed resistivity regime, most pronounced for the zigzag orientation.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Times cited: 4
DOI: 10.1103/PHYSREVMATERIALS.3.024001
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“Theoretical study of silicene and germanene”. Houssa M, van den Broek B, Scalise E, Pourtois G, Afanas'ev VV, Stesmans A, Graphene, Ge/iii-v, And Emerging Materials For Post Cmos Applications 5 (2013). http://doi.org/10.1149/05301.0051ECST
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.
Keywords: P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Times cited: 6
DOI: 10.1149/05301.0051ECST
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“Theory of anharmonic phonons in two-dimensional crystals”. Michel KH, Costamagna, Peeters FM, Physical review : B : condensed matter and materials physics 91, 134302 (2015). http://doi.org/10.1103/PhysRevB.91.134302
Abstract: Anharmonic effects in an atomic monolayer thin crystal with honeycomb lattice structure are investigated by analytical and numerical lattice dynamical methods. Starting from a semiempirical model for anharmonic couplings of third and fourth orders, we study the in-plane and out-of-plane (flexural) mode components of the generalized wave vector dependent Gruneisen parameters, the thermal tension and the thermal expansion coefficients as a function of temperature and crystal size. From the resonances of the displacement-displacement correlation functions, we obtain the renormalization and decay rate of in-plane and flexural phonons as a function of temperature, wave vector, and crystal size in the classical and in the quantum regime. Quantitative results are presented for graphene. There, we find that the transition temperature T-alpha from negative to positive thermal expansion is lowered with smaller system size. Renormalization of the flexural mode has the opposite effect and leads to values of T-alpha approximate to 300 K for systems of macroscopic size. Extensive numerical analysis throughout the Brillouin zone explores various decay and scattering channels. The relative importance of normal and umklapp processes is investigated. The work is complementary to crystalline membrane theory and computational studies of anharmonic effects in two-dimensional crystals.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 38
DOI: 10.1103/PhysRevB.91.134302
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“Theory of rigid-plane phonon modes in layered crystals”. Michel KH, Verberck B, Physical review : B : condensed matter and materials physics 85, 094303 (2012). http://doi.org/10.1103/PhysRevB.85.094303
Abstract: The lattice dynamics of low-frequency rigid-plane modes in metallic (graphene multilayers, GML) and in insulating (hexagonal boron-nitride multilayers, BNML) layered crystals is investigated. The frequencies of shearing and compression (stretching) modes depend on the layer number N and are presented in the form of fan diagrams. The results for GML and BNML are very similar. In both cases, only the interactions (van der Waals and Coulomb) between nearest-neighbor planes are effective, while the interactions between more distant planes are screened. A comparison with recent Raman scattering results on low-frequency shear modes in GML [Tan et al., Nat. Mater., in press, doi: 10.1038/nmat3245, (2012)] is made. Relations with the low-lying rigid-plane phonon dispersions in the bulk materials are established. Master curves, which connect the fan diagram frequencies for any given N, are derived. Static and dynamic thermal correlation functions for rigid-layer shear and compression modes are calculated. The results might be of use for the interpretation of friction force experiments on multilayer crystals.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 38
DOI: 10.1103/PhysRevB.85.094303
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“Thermal activated rotation of graphene flake on graphene”. Peymanirad F, Singh SK, Ghorbanfekr-Kalashami H, Novoselov KS, Peeters FM, Neek-Amal M, 2D materials 4, 025015 (2017). http://doi.org/10.1088/2053-1583/AA58A4
Abstract: The self rotation of a graphene flake over graphite is controlled by the size, initial misalignment and temperature. Using both ab initio calculations and molecular dynamics simulations, we investigate annealing effects on the self rotation of a graphene flake on a graphene substrate. The energy barriers for rotation and drift of a graphene flake over graphene is found to be smaller than 25 meV/atom which is comparable to thermal energy. We found that small flakes (of about similar to 4 nm) are more sensitive to temperature and initial misorientation angles than larger one (beyond 10 nm). The initial stacking configuration of the flake is found to be important for its dynamics and time evolution of misalignment. Large flakes, which are initially in the AA-or AB-stacking state with small misorientation angle, rotate and end up in the AB-stacking configuration. However small flakes can they stay in an incommensurate state specially when the initial misorientation angle is larger than 2 degrees. Our results are in agreement with recent experiments.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 6.937
Times cited: 16
DOI: 10.1088/2053-1583/AA58A4
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