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Author Kolev, S.; Paunska, T.; Trenchev, G.; Bogaerts, A.
Title Modeling the CO2 dissociation in pulsed atmospheric-pressure discharge Type P1 Proceeding
Year 2020 Publication Technologies Abbreviated Journal
Volume Issue Pages 012007
Keywords P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract CO2 dissociation and its subsequent conversion into added-value chemicals is a promising strategy for recycling CO2 gas into reusable products. One of the possible methods is direct plasma-induced dissociation. In this work we study the efficiency of CO2 dissociation in pulsed atmospheric-pressure gas discharge between two conducting electrodes by a 0-D numerical plasma model. The purpose of the study is to provide results on the optimal conditions of CO2 conversion with respect to the energy efficiency and dissociation by varying the maximum power density value and the pulse length. The power density is directly related to the discharge current and the reduced electric field in the discharge. We consider pulse lengths in the range from hundreds of nanosecond up to milliseconds. The results obtained show that the dissociation degree and energy efficiency are sensitive to the pulse length (duration) and the power density, so that a considerable improvement of the discharge performance can be achieved by fine-tuning these parameters. The study is intended to provide guidance in designing an experimental set-up and a power supply with the characteristics necessary to achieve optimal conversion.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000593712900007 Publication Date 2020-06-03
Series Editor Series Title Abbreviated Series Title
Series Volume 1492 Series Issue Edition
ISSN 1742-6588; 1742-6596 ISBN Additional Links UA library record; WoS full record
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ admin @ c:irua:174447 Serial (down) 6769
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Author Ranjbar, S.
Title Mathematical model of plasma therapy on bacterial growth Type Doctoral thesis
Year 2020 Publication Abbreviated Journal
Volume Issue Pages 95 p.
Keywords Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
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Publisher Place of Publication Editor
Language Wos Publication Date
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ admin @ c:irua:175471 Serial (down) 6768
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Author Guo, J.; Clima, S.; Pourtois, G.; Van Houdt, J.
Title Identifying alternative ferroelectric materials beyond Hf(Zr)O-₂ Type A1 Journal article
Year 2020 Publication Applied Physics Letters Abbreviated Journal Appl Phys Lett
Volume 117 Issue 26 Pages 262903
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract A database-driven approach combined with ab initio density functional theory (DFT) simulations is used to identify and simulate alternative ferroelectric materials beyond Hf(Zr)O-2. The database-driven screening method identifies a class of wurtzite ferroelectric materials. DFT simulations of wurtzite magnesium chalcogenides, including MgS, MgSe, and MgTe, show their potential to achieve improved ferroelectric (FE) stability, simple atomistic unit cell structure, and large FE polarization. Strain engineering can effectively modulate the FE switching barrier height for facilitating FE switching. The effect of the piezoelectric property on the FE switching barrier heights is also examined.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000608049700003 Publication Date 2020-12-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4 Times cited Open Access
Notes Approved Most recent IF: 4; 2020 IF: 3.411
Call Number UA @ admin @ c:irua:176053 Serial (down) 6766
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Author Jafarzadeh, A.
Title First-principle studies of plasma-catalyst interactions for greenhouse gas conversion Type Doctoral thesis
Year 2020 Publication Abbreviated Journal
Volume Issue Pages 163 p.
Keywords Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ admin @ c:irua:174073 Serial (down) 6765
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Author Lefrancois, P.; Girard-Sahun, F.; Badets, V.; Clement, F.; Arbault, S.
Title Electroactivity of superoxide anion in aqueous phosphate buffers analyzed with platinized microelectrodes Type A1 Journal article
Year 2020 Publication Electroanalysis Abbreviated Journal Electroanal
Volume Issue Pages
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The reactivity of platinized ultramicroelectrodes (Pt-black UMEs) towards superoxide anion O-2(.-), an unstable Reactive Oxygen Species (ROS), and its relatives, H2O2 and O-2, was studied. Voltammetric studies in PBS demonstrate that Pt-black UMEs provide: i) a well-resolved reversible redox signature for O-2(.-) detected in both alkaline and physiological buffers (pH 12 and 7.4); ii) irreversible oxidation and reduction waves for H2O2 at pH 7.4. The oxygen reduction reaction (ORR) at Pt-black surfaces solely yields H2O2 (2 electrons/2 H+) at physiological pH. Consequently, Pt-black UMEs allow to sense different ROS including superoxide anion for future biomedical or physico-chemical investigations.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000590291800001 Publication Date 2020-11-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1040-0397 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3 Times cited Open Access
Notes Approved Most recent IF: 3; 2020 IF: 2.851
Call Number UA @ admin @ c:irua:174264 Serial (down) 6764
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Author Sun, M.-H.; Zhou, J.; Hu, Z.-Y.; Chen, L.-H.; Li, L.-Y.; Wang, Y.-D.; Xie, Z.-K.; Turner, S.; Van Tendeloo, G.; Hasan, T.; Su, B.-L.
Title Hierarchical zeolite single-crystal reactor for excellent catalytic efficiency Type A1 Journal article
Year 2020 Publication Matter Abbreviated Journal
Volume 3 Issue 4 Pages 1226-1245
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract As a size- and shape-selective catalyst, zeolites are widely used in petroleum and fine-chemicals processing. However, their small micropores severely hinder molecular diffusion and are sensitive to coke formation. Hierarchically porous zeolite single crystals with fully interconnected, ordered, and tunable multimodal porosity at macro-, meso-, and microlength scale, like in leaves, offer the ideal solution. However, their synthesis remains highly challenging. Here, we report a versatile confined zeolite crystallization process to achieve these superior properties. Such zeolite single crystals lead to significantly improved mass transport properties by shortening the diffusion length while maintaining shape-selective properties, endowing them with a high efficiency of zeolite crystals, enhanced catalytic activities and lifetime, highly reduced coke formation, and reduced deactivation rate in bulky-molecule reactions and methanol-to-olefins process. Their industrial utilization can lead to the design of innovative and intensified reactors and processes with highly enhanced efficiency and minimum energy consumption.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000581132600021 Publication Date 2020-08-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access OpenAccess
Notes Approved Most recent IF: NA
Call Number UA @ admin @ c:irua:174329 Serial (down) 6727
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Author Ding, L.; Jidkova, S.; Greuter, M.J.W.; Van Herck, K.; Goossens, M.; Martens, P.; de Bock, G.H.; Van Hal, G.
Title Coverage determinants of breast cancer screening in Flanders : an evaluation of the past decade Type A1 Journal article
Year 2020 Publication International journal for equity in health Abbreviated Journal
Volume 19 Issue 1 Pages 212
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Social Epidemiology & Health Policy (SEHPO)
Abstract Background Breast cancer (BC) is the most common cancer in women in the developed world. In order to find developing cancers in an early stage, BC screening is commonly used. In Flanders, screening is performed in and outside an organized breast cancer screening program (BCSP). However, the determinants of BC screening coverage for both screening strategies are yet unknown. Objective To assess the determinants of BC screening coverage in Flanders. Methods Reimbursement data were used to attribute a screening status to each woman in the target population for the years 2008-2016. Yearly coverage data were categorized as screening inside or outside BCSP or no screening. Data were clustered by municipality level. A generalized linear equation model was used to assess the determinants of screening type. Results Over all years and municipalities, the median screening coverage rate inside and outside BCSP was 48.40% (IQR: 41.50-54.40%) and 14.10% (IQR: 9.80-19.80%) respectively. A higher coverage rate outside BSCP was statistically significantly (P < 0.001) associated with more crowded households (OR: 3.797, 95% CI: 3.199-4.508), younger age, higher population densities (OR: 2.528, 95% CI: 2.455-2.606), a lower proportion of unemployed job seekers (OR: 0.641, 95% CI: 0.624-0.658) and lower use of dental care (OR: 0.969, 95% CI: 0.967-0.972). Conclusion Coverage rate of BC screening is not optimal in Flanders. Women with low SES that are characterized by younger age, living in a high population density area, living in crowded households, or having low dental care are less likely to be screened for BC in Flanders. If screened, they are more likely to be screened outside the BCSP.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000595753100002 Publication Date 2020-11-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access OpenAccess
Notes Approved Most recent IF: NA
Call Number UA @ admin @ c:irua:174374 Serial (down) 6721
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Author Frolov, A.S.; Sanchez-Barriga, J.; Callaert, C.; Hadermann, J.; Fedorov, A., V; Usachov, D.Y.; Chaika, A.N.; Walls, B.C.; Zhussupbekov, K.; Shvets, I., V.; Muntwiler, M.; Amati, M.; Gregoratti, L.; Varykhalov, A.Y.; Rader, O.; Yashina, L., V.
Title Atomic and electronic structure of a multidomain GeTe crystal Type A1 Journal article
Year 2020 Publication Acs Nano Abbreviated Journal Acs Nano
Volume 14 Issue 12 Pages 16576-16589
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Renewed interest in the ferroelectric semi-conductor germanium telluride was recently triggered by the direct observation of a giant Rashba effect and a 30-year-old dream about a functional spin field-effect transistor. In this respect, all-electrical control of the spin texture in this material in combination with ferroelectric properties at the nanoscale would create advanced functionalities in spintronics and data information processing. Here, we investigate the atomic and electronic properties of GeTe bulk single crystals and their (111) surfaces. We succeeded in growing crystals possessing solely inversion domains of similar to 10 nm thickness parallel to each other. Using HAADF-TEM we observe two types of domain boundaries, one of them being similar in structure to the van der Waals gap in layered materials. This structure is responsible for the formation of surface domains with preferential Te-termination (similar to 68%) as we determined using photoelectron diffraction and XPS. The lateral dimensions of the surface domains are in the range of similar to 10-100 nm, and both Ge- and Te-terminations reveal no reconstruction. Using spin-ARPES we establish an intrinsic quantitative relationship between the spin polarization of pure bulk states and the relative contribution of different terminations, a result that is consistent with a reversal of the spin texture of the bulk Rashba bands for opposite configurations of the ferroelectric polarization within individual nanodomains. Our findings are important for potential applications of ferroelectric Rashba semiconductors in nonvolatile spintronic devices with advanced memory and computing capabilities at the nanoscale.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000603308800022 Publication Date 2020-11-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1936-0851 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 17.1 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 17.1; 2020 IF: 13.942
Call Number UA @ admin @ c:irua:175027 Serial (down) 6716
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Author Skaggs, C.M.; Kang, C.-J.; Perez, C.J.; Hadermann, J.; Emge, T.J.; Frank, C.E.; Pak, C.; Lapidus, S.H.; Walker, D.; Kotliar, G.; Kauzlarich, S.M.; Tan, X.; Greenblatt, M.
Title Ambient and high pressure CuNiSb₂ : metal-ordered and metal-disordered NiAs-type derivative pnictides Type A1 Journal article
Year 2020 Publication Inorganic Chemistry Abbreviated Journal Inorg Chem
Volume 59 Issue 19 Pages 14058-14069
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The mineral Zlatogorite, CuNiSb2, was synthesized in the laboratory for the first time by annealing elements at ambient pressure (CuNiSb2-AP). Rietveld refinement of synchrotron powder X-ray diffraction data indicates that CuNiSb2-AP crystallizes in the NiAs-derived structure (P (3) over bar m1, #164) with Cu and Ni ordering. The structure consists of alternate NiSb6 and CuSb6 octahedral layers via face-sharing. The formation of such structure instead of metal disordered NiAs-type structure (P6(3)/mmc, #194) is validated by the lower energy of the ordered phase by first-principle calculations. Interatomic crystal orbital Hamilton population, electron localization function, and charge density analysis reveal strong Ni-Sb, Cu-Sb, and Cu-Ni bonding and long weak Sb-Sb interactions in CuNiSb2-AP. The magnetic measurement indicates that CuNiSb2-AP is Pauli paramagnetic. First-principle calculations and experimental electrical resistivity measurements reveal that CuNiSb2-AP is a metal. The low Seebeck coefficient and large thermal conductivity suggest that CuNiSb2 is not a potential thermoelectric material. Single crystals were grown by chemical vapor transport. The high pressure sample (CuNiSb2-8 GPa) was prepared by pressing CuNiSb2-AP at 700 degrees C and 8 GPa. However, the structures of single crystal and CuNiSb2-8 GPa are best fit with a disordered metal structure in the P (3) over bar m1 space group, corroborated by transmission electron microscopy.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000580381700028 Publication Date 2020-09-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0020-1669 ISBN Additional Links UA library record; WoS full record
Impact Factor 4.6 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 4.6; 2020 IF: 4.857
Call Number UA @ admin @ c:irua:174331 Serial (down) 6714
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Author Lin, S.-C.; Kuo, C.-T.; Shao, Y.-C.; Chuang, Y.-D.; Geessinck, J.; Huijben, M.; Rueff, J.-P.; Graff, I.L.; Conti, G.; Peng, Y.; Bostwick, A.; Gullikson, E.; Nemsak, S.; Vailionis, A.; Gauquelin, N.; Verbeeck, J.; Ghiringhelli, G.; Schneider, C.M.; Fadley, C.S.
Title Two-dimensional electron systems in perovskite oxide heterostructures : role of the polarity-induced substitutional defects Type A1 Journal article
Year 2020 Publication Physical review materials Abbreviated Journal
Volume 4 Issue 11 Pages 115002
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The discovery of a two-dimensional electron system (2DES) at the interfaces of perovskite oxides such as LaAlO3 and SrTiO3 has motivated enormous efforts in engineering interfacial functionalities with this type of oxide heterostructures. However, the fundamental origins of the 2DES are still not understood, e.g., the microscopic mechanisms of coexisting interface conductivity and magnetism. Here we report a comprehensive spectroscopic investigation on the depth profile of 2DES-relevant Ti 3d interface carriers using depthand element-specific techniques like standing-wave excited photoemission and resonant inelastic scattering. We found that one type of Ti 3d interface carriers, which give rise to the 2DES are located within three unit cells from the n-type interface in the SrTiO3 layer. Unexpectedly, another type of interface carriers, which are polarity-induced Ti-on-Al antisite defects, reside in the first three unit cells of the opposing LaAlO3 layer (similar to 10 angstrom). Our findings provide a microscopic picture of how the localized and mobile Ti 3d interface carriers distribute across the interface and suggest that the 2DES and 2D magnetism at the LaAlO3/SrTiO3 interface have disparate explanations as originating from different types of interface carriers.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000592432200004 Publication Date 2020-11-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2475-9953 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.4 Times cited 7 Open Access OpenAccess
Notes ; We thank G. M. De Luca and L. Braicovich for discussions. Charles S. Fadley was deceased on August 1, 2019. We are grateful for his significant contributions to this work. We thank Advanced Light Source for the access to Beamline 8.0.3 (qRIXS) via Proposal No. 09892 and beamline 7.0.2 (MAESTRO) via Proposal No. RA-00291 that contributed to the results presented here. We thank synchrotron SOLEIL (via Proposal No. 99180118) for the access to Beamline GALAXIES. This work was supported by the U.S. Department of Energy (DOE) under Contract No. DE-AC02-05CH11231 (Advanced Light Source), and by DOE Contract No. DE-SC0014697 through the University of California, Davis (S.-C.L., C.-T.K, and C.S.F.), and from the Julich Research Center, Peter Grunberg Institute, PGI-6. I. L. G. wishes to thank Brazilian scientific agencies CNPQ (Project No. 200789/2017-1) and CAPES (CAPES-PrInt-UFPR) for their financial support. J.V. and N.G. acknowledge funding from the Geconcentreerde Onderzoekacties (GOA) project “Solarpaint” of the University of Antwerp and the European Union's horizon 2020 research and innovation program ES-TEEM3 under grant agreement no 823717. The Qu-Ant-EM microscope used in this study was partly funded by the Hercules fund from the Flemish Government. ; esteem3TA; esteem3reported Approved Most recent IF: 3.4; 2020 IF: NA
Call Number UA @ admin @ c:irua:174316 Serial (down) 6713
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Author Van Dijck, J.G.; Mampuys, P.; Ching, H.Y.V.; Krishnan, D.; Baert, K.; Hauffman, T.; Verbeeck, J.; Van Doorslaer, S.; Maes, B.U.W.; Dorbec, M.; Buekenhoudt, A.; Meynen, V.
Title Synthesis – properties correlation and the unexpected role of the titania support on the Grignard surface modification Type A1 Journal article
Year 2020 Publication Applied Surface Science Abbreviated Journal Appl Surf Sci
Volume 527 Issue Pages 146851-17
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Organic synthesis (ORSY); Applied Electrochemistry & Catalysis (ELCAT)
Abstract While the impact of reaction conditions on surface modification with Grignard reactants has been studied for silica supports, such information is absent for metal oxides like titania. Differences between modified titania and silica are observed, making it paramount to explore the reaction mechanism. A detailed study on the impact of the reaction conditions is reported, with a focus on the chain length of the alkyl Grignard reactant, its concentration, the reaction time and temperature, and the type of titania support. While the increase in the chain length reduces the amount of organic groups on the surface, the concentration, time and temperature show little/no influence on the modification degree. However, the type of titania support used and the percentage of amorphous phase present has a significant impact on the amount of grafted groups. Even though the temperature and concentration show no clear impact on the modification degree, they can cause changes in the surface hydroxyl population, which are thus not linked to the modification degree. Furthermore, the titania support is reduced during functionalization. This reduction dependents on the reaction temperature, the titania support and the chain length of the Grignard reactant. Similarly, this reduction is not linked to the modification degree.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000564205300003 Publication Date 2020-06-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0169-4332 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.7 Times cited 5 Open Access OpenAccess
Notes ; The FWO (Fonds Wetenschappelijk Onderzoek) is gratefully acknowledged for the VITO-FWO grant of fellow Jeroen G. Van Dijck (11W9416N) and the financial support granted in project GO12712N. The E.U. is acknowledged for H.Y. Vincent Ching's H2020-MSCA-IF (grant number 792946, iSPY). Dileep Krishnan and Johan Verbeeck acknowledge funding from GOA project “solarpaint” of the University of Antwerp. ; Approved Most recent IF: 6.7; 2020 IF: 3.387
Call Number UA @ admin @ c:irua:169722 Serial (down) 6712
Permanent link to this record
 
 
Author Kamminga, M.E.; Batuk, M.; Hadermann, J.; Clarke, S.J.
Title Misfit phase (BiSe)1.10NbSe2 as the origin of superconductivity in niobium-doped bismuth selenide Type A1 Journal article
Year 2020 Publication Communications Materials Abbreviated Journal Commun Mater
Volume 1 Issue 1 Pages 82
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Topological superconductivity is of great contemporary interest and has been proposed in doped Bi<sub>2</sub>Se<sub>3</sub>, in which electron-donating atoms such as Cu, Sr or Nb have been intercalated into the Bi<sub>2</sub>Se<sub>3</sub>structure. For Nb<sub><italic>x</italic></sub>Bi<sub>2</sub>Se<sub>3</sub>, with<italic>T</italic><sub>c</sub> ~ 3 K, it is assumed in the literature that Nb is inserted in the van der Waals gap. However, in this work an alternative origin for the superconductivity in Nb-doped Bi<sub>2</sub>Se<sub>3</sub>is established. In contrast to previous reports, it is deduced that Nb intercalation in Bi<sub>2</sub>Se<sub>3</sub>does not take place. Instead, the superconducting behaviour in samples of nominal composition Nb<sub><italic>x</italic></sub>Bi<sub>2</sub>Se<sub>3</sub>results from the (BiSe)<sub>1.10</sub>NbSe<sub>2</sub>misfit phase that is present in the sample as an impurity phase for small<italic>x</italic>(0.01 ≤ <italic>x</italic> ≤ 0.10) and as a main phase for large<italic>x</italic>(<italic>x</italic> = 0.50). The structure of this misfit phase is studied in detail using a combination of X-ray diffraction and transmission electron microscopy techniques.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000610580800001 Publication Date 2020-11-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2662-4443 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access OpenAccess
Notes M.E.K. was supported by the Netherlands Organisation for Scientific Research (NWO, grant code 019.181EN.003). We also acknowledge support from the EPSRC (EP/ R042594/1, EP/P018874/1, EP/M020517/1) and the Leverhulme Trust (RPG-2018-377). J.H. acknowledges support from the University of Antwerp through BOF Grant No. 31445. We thank DLS Ltd for beam time (EE18786), Dr Clare Murray for assistance on I11 and Dr Jon Wade from the Department of Earth Sciences, University of Oxford for performing the SEM measurements. We also thank Dr Michal Dušak and Dr Václav Petřiček for their advice concerning the use of the Jana2006 software. Approved Most recent IF: NA
Call Number EMAT @ emat @c:irua:176116 Serial (down) 6705
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Author Xu, X.; Jones, M.A.; Cassidy, S.J.; Manuel, P.; Orlandi, F.; Batuk, M.; Hadermann, J.; Clarke, S.J.
Title Magnetic Ordering in the Layered Cr(II) Oxide Arsenides Sr2CrO2Cr2As2and Ba2CrO2Cr2As2 Type A1 Journal article
Year 2020 Publication Inorganic Chemistry Abbreviated Journal Inorg Chem
Volume 59 Issue 21 Pages 15898-15912
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Sr2CrO2Cr2As2 and Ba2CrO2Cr2As2 with Cr2+ ions in CrO2 sheets and in CrAs layers crystallize with the Sr2Mn3Sb2O2 structure (space group I4/mmm, Z = 2) and lattice parameters a = 4.00800(2) Å, c = 18.8214(1) Å (Sr2CrO2Cr2As2) and a = 4.05506(2) Å, c = 20.5637(1) Å (Ba2CrO2Cr2As2) at room temperature. Powder neutron diffraction reveals checkerboard-type antiferromagnetic ordering of the Cr2+ ions in the arsenide layers below TN1Sr, of 600(10) K (Sr2CrO2Cr2As2) and TN1Ba 465(5) K (Ba2CrO2Cr2As2) with the moments initially directed perpendicular to the layers in both compounds. Checkerboard-type antiferromagnetic ordering of the Cr2+ ions in the oxide layer below 230(5) K for Ba2CrO2Cr2As2 occurs with these moments also perpendicular to the layers, consistent with the orientation preferences of d4 moments in the two layers. In contrast, below 330(5) K in Sr2CrO2Cr2As2, the oxide layer Cr2+ moments are initially oriented in the CrO2 plane; but on further cooling, these moments rotate to become perpendicular to the CrO2 planes, while the moments in the arsenide layers rotate by 90° with the moments on the two sublattices remaining orthogonal throughout [behavior recently reported independently by Liu et al. [Liu et al. Phys. Rev. B 2018, 98, 134416]]. In Sr2CrO2Cr2As2, electron diffraction and high resolution powder X-ray diffraction data show no evidence for a structural distortion that would allow the two Cr2+ sublattices to couple, but high resolution neutron powder diffraction data suggest a small incommensurability between the magnetic structure and the crystal structure, which may account for the coupling of the two sublattices and the observed spin reorientation. The saturation values of the Cr2+ moments in the CrO2 layers (3.34(1) μB (for Sr2CrO2Cr2As2) and 3.30(1) μB (for Ba2CrO2Cr2As2)) are larger than those in the CrAs layers (2.68(1) μB for Sr2CrO2Cr2As2 and 2.298(8) μB for Ba2CrO2Cr2As2) reflecting greater covalency in the arsenide layers.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000588738100035 Publication Date 2020-11-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0020-1669 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.6 Times cited Open Access OpenAccess
Notes We thank the UK EPSRC (EP/M020517/1 and EP/P018874/ 1) and the Leverhulme Trust (RPG-2014-221) for funding and the ISIS pulsed neutron and muon source (RB1610357 and RB1700075) and the Diamond Light Source Ltd. (EE13284 and EE18786) for the award of beam time. We thank Dr. A. Baker and Dr. C. Murray for support on I11. Approved Most recent IF: 4.6; 2020 IF: 4.857
Call Number EMAT @ emat @c:irua:176058 Serial (down) 6704
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Author Sabzalipour, A.; Mir, M.; Zarenia, M.; Partoens, B.
Title Two distinctive regimes in the charge transport of a magnetic topological ultra thin film Type A1 Journal article
Year 2020 Publication New Journal Of Physics Abbreviated Journal New J Phys
Volume 22 Issue 12 Pages 123004
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The effect of the magnetic impurities on the charge transport in a magnetic topological ultra-thin film (MTF) is analytically investigated by applying the semi-classical Boltzmann framework through a modified relaxation-time approximation. Our results for the relaxation time of electrons as well as the charge conductivity of the system exhibit two distinct regimes of transport. We show that the generated charge current in a MTF is always dissipative and anisotropic when both conduction bands are involved in the charge transport. The magnetic impurities induce a chirality selection rule for the transitions of electrons which can be altered by changing the orientation of the magnetic impurities. On the other hand, when a single conduction band participates in the charge transport, the resistivity is isotropic and can be entirely suppressed due to the corresponding chirality selection rule. Our findings propose a method to determine an onset thickness at which a crossover from a three-dimensional magnetic topological insulator to a (two-dimensional) MTF occurs.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000596436300001 Publication Date 2020-11-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1367-2630 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.3 Times cited 2 Open Access
Notes ; MZ acknowledges support from the U.S. Department of Energy (Office of Science) under Grant No. DE-FG02- 05ER46203. ; Approved Most recent IF: 3.3; 2020 IF: 3.786
Call Number UA @ admin @ c:irua:174387 Serial (down) 6701
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Author Yagmurcukardes, M.
Title Stable anisotropic single-layer of ReTe₂ : a first principles prediction Type A1 Journal article
Year 2020 Publication Turkish Journal of Physics Abbreviated Journal
Volume 44 Issue 5 Pages 450-457
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract In order to investigate the structural, vibrational, electronic, and mechanical features of single-layer ReTe2 first-principles calculations are performed. Dynamical stability analyses reveal that single-layer ReTe2 crystallize in a distorted phase while its 1H and 1T phases are dynamically unstable. Raman spectrum calculations show that single-layer distorted phase of ReTe2 exhibits 18 Raman peaks similar to those of ReS2 and ReSe2. Electronically, single-layer ReTe2 is shown to be an indirect gap semiconductor with a suitable band gap for optoelectronic applications. In addition, it is found that the formation of Re-units in the crystal induces anisotropic mechanical parameters. The in-plane stiffness and Poisson ratio are shown to be significantly dependent on the lattice orientation. Our findings indicate that single-layer form of ReTe2 can only crystallize in a dynamically stable distorted phase formed by the Re-units. Single-layer of distorted ReTe2 can be a potential in-plane anisotropic material for various nanotechnology applications.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000585330600004 Publication Date 2020-09-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1300-0101 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes ; Computational resources were provided by the Scientific and Technological Research Council of Turkey (TUBITAK) Turkish Academic Network and Information Center (ULAKBIM), High Performance and Grid Computing Center (TR-Grid e-Infrastructure) and by Flemish Supercomputer Center (VSC). This work was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; Approved Most recent IF: NA
Call Number UA @ admin @ c:irua:174296 Serial (down) 6698
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Author Shekarforoush, S.; Jalali, H.; Yagmurcukardes, M.; Milošević, M.V.; Neek-Amal, M.
Title Optoelectronic properties of confined water in angstrom-scale slits Type A1 Journal article
Year 2020 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 102 Issue 23 Pages 235406
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The optoelectronic properties of confined water form one of the most active research areas in the past few years. Here we present the multiscale methodology to discern the out-of-plane electronic and dipolar dielectric constants (epsilon(el)(perpendicular to) and epsilon(diP)(perpendicular to)) of strongly confined water. We reveal that epsilon(perpendicular to el) and epsilon(diP)(perpendicular to) become comparable for water confined in angstrom-scale channels (with a height of less than 15 angstrom) within graphene (GE) and hexagonal boron nitride (hBN) bilayers. Channel height (h) associated with a minimum in both epsilon(e)(l)(perpendicular to) and epsilon(dip)(perpendicular to) is linked to the formation of the ordered structure of ice for h approximate to (7 -7.5) angstrom. The recently measured total dielectric constant epsilon(T)(perpendicular to) of nanoconfined water [L. Fumagalli et al., Science 360, 1339 (2018)] is corroborated by our results. Furthermore, we evaluate the contribution from the encapsulating membranes to the dielectric properties, as a function of the interlayer spacing, i.e., the height of the confining channel for water. Finally, we conduct analysis of the optical properties of both confined water and GE membranes, and show that the electron energy loss function of confined water strongly differs from that of bulk water.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000595856100004 Publication Date 2020-12-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.7 Times cited 1 Open Access
Notes ; This work was supported by the Research Foundation – Flanders (FWO). M.Y. gratefully acknowledges his FWO postdoctoral mandate. ; Approved Most recent IF: 3.7; 2020 IF: 3.836
Call Number UA @ admin @ c:irua:175051 Serial (down) 6695
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Author Benito Llorens, J.; Embon, L.; Correa, A.; Gonzalez, J.D.; Herrera, E.; Guillamon, I.; Luccas, R.F.; Azpeitia, J.; Mompean, F.J.; Garcia-Hernandez, M.; Munuera, C.; Aragon Sanchez, J.; Fasano, Y.; Milošević, M.V.; Suderow, H.; Anahory, Y.
Title Observation of a gel of quantum vortices in a superconductor at very low magnetic fields Type A1 Journal article
Year 2020 Publication Physical review research Abbreviated Journal
Volume 2 Issue 1 Pages 013329
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract A gel consists of a network of particles or molecules formed for example using the sol-gel process, by which a solution transforms into a porous solid. Particles or molecules in a gel are mainly organized on a scaffold that makes up a porous system. Quantized vortices in type-II superconductors mostly form spatially homogeneous ordered or amorphous solids. Here we present high-resolution imaging of the vortex lattice displaying dense vortex clusters separated by sparse or entirely vortex-free regions in beta-Bi2Pd superconductor. We find that the intervortex distance diverges upon decreasing the magnetic field and that vortex lattice images follow a multifractal behavior. These properties, characteristic of gels, establish the presence of a novel vortex distribution, distinctly different from the well-studied disordered and glassy phases observed in high-temperature and conventional superconductors. The observed behavior is caused by a scaffold of one-dimensional structural defects with enhanced stress close to the defects. The vortex gel might often occur in type-II superconductors at low magnetic fields. Such vortex distributions should allow to considerably simplify control over vortex positions and manipulation of quantum vortex states.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000602698100008 Publication Date 2020-03-18
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ISSN ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 14 Open Access
Notes ; We acknowledge support, discussions and critical reading of the manuscript from Eli Zeldov, who also devised and setup the SOT system. We also acknowledge critical reading and suggestions of Vladimir Kogan and Alexander Buzdin. Work performed in Spain was supported by the MINECO (FIS2017-84330-R, MAT2017-87134-C2-2-R, RYC-2014-16626 and RYC-2014-15093) and by the Region of Madrid through programs NANOFRONTMAG-CM (S2013/MIT-2850) and MAD2D-CM (S2013/ MIT-3007). The SEGAINVEX at UAM is also acknowledged as well as PEOPLE, Graphene Flagship, NMP programs of EU (Grant Agreements FP7-PEOPLE-2013-CIG 618321, 604391 and AMPHIBIAN H2020-NMBP-03-2016 NMP3-SL 2012-310516). Work in Israel was supported by the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (Grant No. 802952). Y.F. acknowledges the support of grant PICT 2017-2182 from the ANPCyT. R.F.L. acknowledges the support of grant PICT 2017-2898 from the ANPCyT. E.H. acknowledges support of Departamento Administrativo de Ciencia, Tecnologia e Innovacion, COLCIENCIAS (Colombia) Programa de estancias Postdoctorales convocatoria 784-2017 and the Cluster de investigacin en ciencias y tecnologas convergentes de la Universidad Central (Colombia). I.G. was supported by the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (Grant No. 679080). M.V.M. acknowledges support from Research FoundationFlanders (FWO). The international collaboration on this work was fostered by the EU-COST Action CA16218 Nanoscale Coherent Hybrid Devices for Superconducting Quantum Technologies (NANOCOHYBRI). J.D.G. and M.V.M. gratefully acknowledge support from the Research Fund (FONCIENCIAS) of Universidad del Magdalena. ; Approved Most recent IF: NA
Call Number UA @ admin @ c:irua:175138 Serial (down) 6694
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Author Nakhaee, M.; Ketabi, S.A.; Peeters, F.M.
Title Machine learning approach to constructing tight binding models for solids with application to BiTeCl Type A1 Journal article
Year 2020 Publication Journal Of Applied Physics Abbreviated Journal J Appl Phys
Volume 128 Issue 21 Pages 215107
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Finding a tight-binding (TB) model for a desired solid is always a challenge that is of great interest when, e.g., studying transport properties. A method is proposed to construct TB models for solids using machine learning (ML) techniques. The approach is based on the LCAO method in combination with Slater-Koster (SK) integrals, which are used to obtain optimal SK parameters. The lattice constant is used to generate training examples to construct a linear ML model. We successfully used this method to find a TB model for BiTeCl, where spin-orbit coupling plays an essential role in its topological behavior.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000597311900001 Publication Date 2020-12-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.2 Times cited 10 Open Access
Notes ; This work was supported by the Methusalem program of the Flemish government and was partially supported by BOF (UAntwerpen Grant Reference No. ADPERS/BAP/RS/ 2019). We would like to thank one of the anonymous referees for assisting us in making the paper more accessible to the reader. ; Approved Most recent IF: 3.2; 2020 IF: 2.068
Call Number UA @ admin @ c:irua:174380 Serial (down) 6691
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Author Wang, H.; Su, L.; Yagmurcukardes, M.; Chen, J.; Jiang, Y.; Li, Z.; Quan, A.; Peeters, F.M.; Wang, C.; Geim, A.K.; Hu, S.
Title Blue energy conversion from holey-graphene-like membranes with a high density of subnanometer pores Type A1 Journal article
Year 2020 Publication Nano Letters Abbreviated Journal Nano Lett
Volume 20 Issue 12 Pages 8634-8639
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract Blue energy converts the chemical potential difference from salinity gradients into electricity via reverse electrodialysis and provides a renewable source of clean energy. To achieve high energy conversion efficiency and power density, nanoporous membrane materials with both high ionic conductivity and ion selectivity are required. Here, we report ion transport through a network of holey-graphene-like sheets made by bottom-up polymerization. The resulting ultrathin membranes provide controlled pores of <10 angstrom in diameter with an estimated density of about 10(12) cm(-2). The pores' interior contains NH2 groups that become electrically charged with varying pH and allow tunable ion selectivity. Using the holey-graphene-like membranes, we demonstrate power outputs reaching hundreds of watts per square meter. The work shows a viable route toward creating membranes with high-density angstrom-scale pores, which can be used for energy generation, ion separation, and related technologies.
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Publisher Place of Publication Editor
Language Wos 000599507100032 Publication Date 2020-11-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1530-6984 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 10.8 Times cited 43 Open Access
Notes ; The authors acknowledge supported from National Key Research and Development Program of China (2019YFA0705400, 2018YFA0209500), and National Natural Science Foundation of China (21972121, 21671162). M. Y. acknowledges the Flemish Science Foundation (FWO-Vl) postdoctoral fellowship. ; Approved Most recent IF: 10.8; 2020 IF: 12.712
Call Number UA @ admin @ c:irua:175048 Serial (down) 6685
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Author Milovanović, S.P.; Andelkovic, M.; Covaci, L.; Peeters, F.M.
Title Band flattening in buckled monolayer graphene Type A1 Journal article
Year 2020 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 102 Issue 24 Pages 245427
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract The strain fields of periodically buckled graphene induce a periodic pseudomagnetic field (PMF) that modifies the electronic band structure. From the geometry, amplitude, and period of the periodic pseudomagnetic field, we determine the necessary conditions to access the regime of correlated phases by examining the band flattening. As compared to twisted bilayer graphene the proposed system has the advantages that (1) only a single layer of graphene is needed, (2) one is not limited to hexagonal superlattices, and (3) narrower flat bandwidth and larger separation between flat bands can be induced. We, therefore, propose that periodically strained graphene single layers can become a platform for the exploration of exotic many-body phases.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000602844600007 Publication Date 2020-12-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.7 Times cited 27 Open Access OpenAccess
Notes ; S.P.M. is supported by the Flemish Science Foundation (FWO). We thank E. Y. Andrei, Y. Jiang, and J. Mao for fruitful discussions. ; Approved Most recent IF: 3.7; 2020 IF: 3.836
Call Number UA @ admin @ c:irua:175021 Serial (down) 6684
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Author Obeid, M.M.; Bafekry, A.; Rehman, S.U.; Nguyen, C., V.
Title A type-II GaSe/HfS₂ van der Waals heterostructure as promising photocatalyst with high carrier mobility Type A1 Journal article
Year 2020 Publication Applied Surface Science Abbreviated Journal Appl Surf Sci
Volume 534 Issue Pages 147607
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract In this paper, the electronic, optical, and photocatalytic properties of GaSe/HfS2 heterostructure are studied via first-principles calculations. The stability of the vertically stacked heterobilayers is validated by the binding energy, phonon spectrum, and ab initio molecular dynamics simulation. The results reveal that the most stable GaSe/HfS2 heterobilayer retains a type-II alignment with an indirect bandgap 1.40 eV. As well, the results also show strong optical absorption intensity in the studied heterostructure (1.8 x 10(5) cm(-1)). The calculated hole mobility is 1376 cm(2) V-1 s(-1), while electron mobility reaches 911 cm(2) V-1 s(-1) along the armchair and zigzag directions. By applying an external electric field, the bandgap and band offset of the designed heterostructure can be effectively modified. Remarkably, a stronger external electric field can create nearly free electron states in the vicinity of the bottom of the conduction band, which induces indirect-to-direct bandgap transition as well as a semiconductor-to-metal transition. In contrast, the electronic properties of GaSe/HfS2 heterostructure are predicted to be insensitive to biaxial strain. The current work reveals that GaSe/HfS2 heterostructure is a promising candidate as a novel photocatalytic material for hydrogen generation in the visible range.
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Publisher Place of Publication Editor
Language Wos 000582367700045 Publication Date 2020-08-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0169-4332 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.7 Times cited 4 Open Access
Notes ; ; Approved Most recent IF: 6.7; 2020 IF: 3.387
Call Number UA @ admin @ c:irua:174301 Serial (down) 6682
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Author Savchenko, T.M.; Buzzi, M.; Howald, L.; Ruta, S.; Vijayakumar, J.; Timm, M.; Bracher, D.; Saha, S.; Derlet, P.M.; Béché, A.; Verbeeck, J.; Chantrell, R.W.; Vaz, C.A.F.; Nolting, F.; Kleibert, A.
Title Single femtosecond laser pulse excitation of individual cobalt nanoparticles Type A1 Journal article
Year 2020 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 102 Issue 20 Pages 205418
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Laser-induced manipulation of magnetism at the nanoscale is a rapidly growing research topic with potential for applications in spintronics. In this work, we address the role of the scattering cross section, thermal effects, and laser fluence on the magnetic, structural, and chemical stability of individual magnetic nanoparticles excited by single femtosecond laser pulses. We find that the energy transfer from the fs laser pulse to the nanoparticles is limited by the Rayleigh scattering cross section, which in combination with the light absorption of the supporting substrate and protective layers determines the increase in the nanoparticle temperature. We investigate individual Co nanoparticles (8 to 20 nm in size) as a prototypical model system, using x-ray photoemission electron microscopy and scanning electron microscopy upon excitation with single femtosecond laser pulses of varying intensity and polarization. In agreement with calculations, we find no deterministic or stochastic reversal of the magnetization in the nanoparticles up to intensities where ultrafast demagnetization or all-optical switching is typically reported in thin films. Instead, at higher fluences, the laser pulse excitation leads to photo-chemical reactions of the nanoparticles with the protective layer, which results in an irreversible change in the magnetic properties. Based on our findings, we discuss the conditions required for achieving laser-induced switching in isolated nanomagnets.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000589602000005 Publication Date 2020-11-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9950 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.7 Times cited 1 Open Access OpenAccess
Notes This work received funding by the Swiss National Foundation (SNF) (Grants No. 200021160186 and No. 2002153540), the Swiss Nanoscience Institute (SNI) (Grant No. SNI P1502), the European Union’s Horizon 2020 research and innovation programme under Grant Agreement No. 737093 (FEMTOTERABYTE), and the COST Action CA17123 (MAGNETOFON). Part of this work was performed at the SIM beamline of the Swiss Light Source (SLS), Paul Scherrer Institut, Villigen, Switzerland. Part of the simulations were undertaken on the VIKING cluster, which is a high-performance compute facility provided by the University of York. We kindly acknowledge Anja Weber from PSI for preparation of substrates with marker structures. A.B. and Jo Verbeeck acknowledge funding through FWO Project No. G093417N (“Compressed sensing enabling low dose imaging in transmission electron microscopy”) from the Flanders Research Fund. Jo Verbeeck acknowledges funding from the European Union’s Horizon 2020 research and innovation program under Grant Agreement No. 823717 – ESTEEM3. S.S. acknowledges ETH Zurich Post-Doctoral fellowship and Marie Curie actions for people COFUND program.; esteem3JRA; esteem3reported Approved Most recent IF: 3.7; 2020 IF: 3.836
Call Number EMAT @ emat @c:irua:174273 Serial (down) 6669
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Author Mazzeo, P.P.; Canossa, S.; Carraro, C.; Pelagatti, P.; Bacchi, A.
Title Systematic coformer contribution to cocrystal stabilization: energy and packing trends Type A1 Journal article
Year 2020 Publication Crystengcomm Abbreviated Journal Crystengcomm
Volume 22 Issue 43 Pages 7341-7349
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Polycyclic aromatic compounds such as acridine and phenazine are popular molecular partners used in cocrystal synthesis. The intermolecular interactions occurring between coformers and their molecular partners dominate the cocrystal packing energy, but coformer self-interactions might participate with a constant non-negligible contribution to the overall packing energy stabilization. Two new acridine-based cocrystals have been mechanochemically synthesized, then fully characterized<italic>via</italic>DSC and SCXRD analyses. A statistical analysis in the CSD has been performed to evaluate the recurrent π–π stacking orientation of polycyclic coformers in all deposited acridine-based cocrystals, then extended to phenazine-base analogs. Packing energy calculations were performed on a selected cocrystal subset to quantify the contribution of the π–π interaction to the overall stabilization energy.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000589506600017 Publication Date 2020-03-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1466-8033 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.1 Times cited Open Access OpenAccess
Notes European Cooperation in Science and Technology, CA18112 ; Ministero delle Politiche Agricole Alimentari e Forestali, PAC/Packaging Attivo Cristallino ; Approved Most recent IF: 3.1; 2020 IF: 3.474
Call Number EMAT @ emat @c:irua:174262 Serial (down) 6661
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Author Imran, M.; Ramade, J.; Di Stasio, F.; De Franco, M.; Buha, J.; Van Aert, S.; Goldoni, L.; Lauciello, S.; Prato, M.; Infante, I.; Bals, S.; Manna, L.
Title Alloy CsCdxPb1–xBr3Perovskite Nanocrystals: The Role of Surface Passivation in Preserving Composition and Blue Emission Type A1 Journal article
Year 2020 Publication Chemistry Of Materials Abbreviated Journal Chem Mater
Volume 32 Issue Pages acs.chemmater.0c03825
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Various strategies have been proposed to engineer the band gap of metal halide perovskite nanocrystals (NCs) while preserving their structure and composition and thus ensuring spectral stability of the emission color. An aspect that has only been marginally investigated is how the type of surface passivation influences the structural/color stability of AMX3 perovskite NCs composed of two different M2+ cations. Here, we report the synthesis of blue-emitting Cs-oleate capped CsCdxPb1–xBr3 NCs, which exhibit a cubic perovskite phase containing Cd-rich domains of Ruddlesden–Popper phases (RP phases). The RP domains spontaneously transform into pure orthorhombic perovskite ones upon NC aging, and the emission color of the NCs shifts from blue to green over days. On the other hand, postsynthesis ligand exchange with various Cs-carboxylate or ammonium bromide salts, right after NC synthesis, provides monocrystalline NCs with cubic phase, highlighting the metastability of RP domains. When NCs are treated with Cs-carboxylates (including Cs-oleate), most of the Cd2+ ions are expelled from NCs upon aging, and the NCs phase evolves from cubic to orthorhombic and their emission color changes from blue to green. Instead, when NCs are coated with ammonium bromides, the loss of Cd2+ ions is suppressed and the NCs tend to retain their blue emission (both in colloidal dispersions and in electroluminescent devices), as well as their cubic phase, over time. The improved compositional and structural stability in the latter cases is ascribed to the saturation of surface vacancies, which may act as channels for the expulsion of Cd2+ ions from NCs.
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Publisher Place of Publication Editor
Language Wos 000603288800034 Publication Date 2020-12-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0897-4756 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.6 Times cited 44 Open Access OpenAccess
Notes European Commission; Fonds Wetenschappelijk Onderzoek, G.0267.18N ; H2020 European Research Council, 770887 815128 851794 ; We acknowledge funding from the FLAG-ERA JTC2019 project PeroGas. S.B., and S.V.A. acknowledges funding from the European Research Council under the European Union’s Horizon 2020 research and innovation program (ERC Consolidator Grants #815128REALNANO and #770887PICOMETRICS) and from the Research Foundation Flanders (FWO, Belgium) through project funding G.0267.18N. F.D.S. acknowledges the funding from ERC starting grant NANOLED (851794). The computational work was carried out on the Dutch National e-infrastructure with the support of the SURF Cooperative; sygma Approved Most recent IF: 8.6; 2020 IF: 9.466
Call Number EMAT @ emat @c:irua:174004 Serial (down) 6659
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Author Lin, A.; Biscop, E.; Breen, C.; Butler, S.J.; Smits, E.; Bogaerts, A.; Jakovljevic, V.
Title Critical Evaluation of the Interaction of Reactive Oxygen and Nitrogen Species with Blood to Inform the Clinical Translation of Nonthermal Plasma Therapy Type A1 Journal article
Year 2020 Publication Oxidative Medicine And Cellular Longevity Abbreviated Journal Oxid Med Cell Longev
Volume 2020 Issue Pages 1-10
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE)
Abstract Non-thermal plasma (NTP), an ionized gas generated at ambient pressure and temperature, has been an emerging technology for medical applications. Through controlled delivery of reactive oxygen and nitrogen species (ROS/RNS), NTP can elicit hormetic cellular responses, thus stimulating broad therapeutic effects. To enable clinical translation of the promising preclinical research into NTP therapy, a deeper understanding of NTP interactions with clinical substrates is profoundly needed. Since NTP-generated ROS/RNS will inevitably interact with blood in several clinical contexts, understanding their stability in this system is crucial. In this study, two medically relevant NTP delivery modalities were used to assess the stability of NTP-generated ROS/RNS in three aqueous solutions with increasing organic complexities: phosphate-buffered saline (PBS), blood plasma (BP), and processed whole blood. NTP-generated RNS collectively (NO2−, ONOO−), H2O2, and ONOO− exclusively were analyzed over time. We demonstrated that NTP-generated RNS and H2O2 were stable in PBS but scavenged by different components of the blood. While RNS remained stable in BP after initial scavenging effects, it was completely reduced in processed whole blood. On the other hand, H2O2 was completely scavenged in both liquids over time. Our previously developed luminescent probe europium(III) was used for precision measurement of ONOO− concentration. NTP-generated ONOO− was detected in all three liquids for up to at least 30 seconds, thus highlighting its therapeutic potential. Based on our results, we discussed the necessary considerations to choose the most optimal NTP modality for delivery of ROS/RNS to and via blood in the clinical context.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000600343500001 Publication Date 2020-12-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1942-0900 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.593 Times cited Open Access
Notes This work was supported in part by the Research Foundation Flanders grant 12S9218N (A.L.) ,12S9221N (A.L) and G044420N (A.B. and A.L). This work was also supported by the Methusalem grant (A.B.). Approved Most recent IF: NA
Call Number PLASMANT @ plasmant @c:irua:174000 Serial (down) 6658
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Author Leemans, J.; Singh, S.; Li, C.; Ten Brinck, S.; Bals, S.; Infante, I.; Moreels, I.; Hens, Z.
Title Near-Edge Ligand Stripping and Robust Radiative Exciton Recombination in CdSe/CdS Core/Crown Nanoplatelets Type A1 Journal article
Year 2020 Publication Journal Of Physical Chemistry Letters Abbreviated Journal J Phys Chem Lett
Volume 11 Issue 9 Pages 3339-3344
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract We address the relation between surface chemistry and optoelectronic properties in semiconductor nanocrystals using core/crown CdSe/CdS nanoplatelets passivated by cadmium oleate (Cd(Ol)2) as model systems. We show that addition of butylamine to a nanoplatelet (NPL) dispersion maximally displaces ∼40% of the original Cd(Ol)2 capping. On the basis of density functional theory simulations, we argue that this behavior reflects the preferential displacement of Cd(Ol)2 from (near)-edge surface sites. Opposite from CdSe core NPLs, core/crown NPL dispersions can retain 45% of their initial photoluminescence efficiency after ligand displacement, while radiative exciton recombination keeps dominating the luminescent decay. Using electron microscopy observations, we assign this robust photoluminescence to NPLs with a complete CdS crown, which prevents charge carrier trapping in the near-edge surface sites created by ligand displacement. We conclude that Z-type ligands such as cadmium carboxylates can provide full electronic passivation of (100) facets yet are prone to displacement from (near)-edge surface sites.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000535177500024 Publication Date 2020-05-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.7 Times cited 24 Open Access OpenAccess
Notes Universiteit Gent, GOA 01G01019 ; Fonds Wetenschappelijk Onderzoek, 17006602 FWO17/PDO/184 ; H2020 European Research Council, 714876 Phocona 815128 Realnano ; SIM-Flanders, SBO-QDOCCO ; Z.H. and S.B. acknowledge support by SIM-Flanders (SBO-QDOCCO). Z.H. acknowledges support by FWO-Vlaanderen (research project 17006602). Z.H. and I.M. acknowledge support by Ghent University (GOA n◦ 01G01019). J.L. acknowledges FWO-vlaanderen for a fellowship (SB PhD fellow at FWO). Sh.S acknowledges FWO postdoctoral funding (FWO17/PDO/184). This project has further received funding from the European Research Counsil under the European Union’s Horizon 2020 research and innovation programme (ERC Consolidator grant no. 815128 REALNANO and starting grant no. 714876 PHOCONA).; sygma Approved Most recent IF: 5.7; 2020 IF: 9.353
Call Number EMAT @ emat @c:irua:173994 Serial (down) 6657
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Author Albrecht, W.; Bals, S.
Title Fast Electron Tomography for Nanomaterials Type A1 Journal article
Year 2020 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
Volume Issue Pages acs.jpcc.0c08939
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Electron tomography (ET) has become a well-established technique to visualize nanomaterials in three dimensions. A vast richness in information can be gained by ET, but the conventional acquisition of a tomography series is an inherently slow process on the order of 1 h. The slow acquisition limits the applicability of ET for monitoring dynamic processes or visualizing nanoparticles, which are sensitive to the electron beam. In this Perspective, we summarize recent work on the development of emerging experimental and computational schemes to enhance the data acquisition process. We particularly focus on the application of these fast ET techniques for beam-sensitive materials and highlight insight into dynamic transformations of nanoparticles under external stimuli, which could be gained by fast in situ ET. Moreover, we discuss challenges and possible solutions for simultaneously increasing the speed and quality of fast ET.
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Publisher Place of Publication Editor
Language Wos 000608876900003 Publication Date 2020-11-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.7 Times cited 26 Open Access OpenAccess
Notes H2020 Research Infrastructures, 823717 ; H2020 European Research Council, 815128 ; The authors acknowledge funding from the European Research Council under the European Union’s Horizon 2020 research and innovation program (ERC Consolidator Grant No. 815128-REALNANO) and the European Commission (EUSMI). The authors furthermore acknowledge funding from the European Union’s Horizon 2020 research and innovation program, ESTEEM3. The authors also acknowledge contributions from all co-workers that have contributed over the years: J. Batenburg and co-workers, A. Béché, E. Bladt, L. Liz-Marzán and co-workers, H. Pérez Garza and co-workers, A. Skorikov, S. Skrabalak and co-workers, S. Van Aert, A. van Blaaderen and co-workers, H. Vanrompay, and J. Verbeeck.; sygma Approved Most recent IF: 3.7; 2020 IF: 4.536
Call Number EMAT @ emat @c:irua:173965 Serial (down) 6656
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Author Mortazavi, B.; Bafekry, A.; Shahrokhi, M.; Rabczuk, T.; Zhuang, X.
Title ZnN and ZnP as novel graphene-like materials with high Li-ion storage capacities Type A1 Journal article
Year 2020 Publication Materials today energy Abbreviated Journal
Volume 16 Issue Pages Unsp 100392-8
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract In this work, we employed first-principles density functional theory (DFT) calculations to investigate the dynamical and thermal stability of graphene-like ZnX (X = N, P, As) nanosheets. We moreover analyzed the electronic, mechanical and optical properties of these novel two-dimensional (2D) systems. Acquired phonon dispersion relations reveal the absence of imaginary frequencies and thus confirming the dynamical stability of predicted monolayers. According to ab-initio molecular dynamics results however only ZnN and ZnP exhibit the required thermally stability. The elastic modulus of ZnN, ZnP and ZnAs are estimated to be 31, 21 and 17 N/m, respectively, and the corresponding tensile strengths values are 6.0, 4.9 and 4.0 N/m, respectively. Electronic band structure analysis confirms the metallic electronic character for the predicted monolayers. Results for the optical characteristics also indicate a reflectivity of 100% at extremely low energy levels, which is desirable for photonic and optoelectronic applications. According to our results, graphene-like ZnN and ZnP nanosheets can yield high capacities of 675 and 556 mAh/g for Li-ion storage, respectively. Acquired results confirm the stability and acceptable strength of ZnN and ZnP nanosheets and highlight their attractive application prospects in optical and energy storage systems.
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Language Wos 000539083500049 Publication Date 2020-02-21
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ISSN 2468-6069 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 9.3 Times cited 13 Open Access
Notes ; B. M. and X. Z. appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany's Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). ; Approved Most recent IF: 9.3; 2020 IF: NA
Call Number UA @ admin @ c:irua:169752 Serial (down) 6655
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Author Asfora, V.K.; Bueno, C.C.; de Barros, V.M.; Khoury, H.; Van Grieken, R.
Title X-ray spectrometry applied for characterization of bricks of Brazilian historical sites Type A1 Journal article
Year 2020 Publication X-Ray Spectrometry Abbreviated Journal X-Ray Spectrom
Volume Issue Pages 1-8
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract This paper presents the results of X-ray fluorescence (XRF) analysis of bricks sampled from historical places in Pernambuco, a state in the northeastern region of Brazil. In this study, twenty bricks found in historical sites were analyzed. Two bricks made in the 17th century, presumably used as ballast in ships coming from Holland, five locally manufactured bricks: one from 18th century, three from 19th century, and one from 20th century, and thirteen bricks collected from a recent Archeological investigation of Alto da Se, in the town of Olinda. Qualitative determination of the chemical elements present in the samples was undertaken using a self-assembled portable XRF system based on a compact X-ray tube and a thermoelectrically cooled Si-PIN photodiode system, both commercially available. X-ray diffraction analysis was also carried out to assess the crystalline mineral phases present in the bricks. The results showed that quartz (SiO2) is the major mineral content in all bricks. Although less expressive in the XRD patterns, mineral phases of illite, kaolinite, anorthite, and rutile are also identified. The trace element distribution patterns of the bricks, determined by the XRF technique, is dominated by Fe and, in decreasing order, by K, Ti, Ca, Mn, Zr, Rb, Sr, Cr, and Y with slight differences among them. Analyses of the chemical compositional features of the bricks, evaluated by principal component analysis of the XRF datasets, allowed the samples to be grouped into five clusters with similar chemical composition. These cluster groups were able to identify both age and manufacturing sites. Dutch bricks prepared with different geological clays compositions were defined.
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Language Wos 000568830300001 Publication Date 2020-09-17
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ISSN 0049-8246 ISBN Additional Links UA library record; WoS full record
Impact Factor 1.2 Times cited Open Access
Notes ; The authors are grateful to CNPQ (Process: 305903/2011-0 and 407458/2013-1) for providing funds to carry out the present work and for supporting a visitor professor to UFPE through the program science without frontier. The authors also thank Mr. Roberto Araujo from the Center of Advanced Studies on Integrated Environmental Protection-CECI that made available the bricks to be analyzed. ; Approved Most recent IF: 1.2; 2020 IF: 1.298
Call Number UA @ admin @ c:irua:171960 Serial (down) 6654
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Author Canossa, S.; Graiff, C.; Crocco, D.; Predieri, G.
Title Water structures and packing efficiency in methylene blue cyanometallate salts Type A1 Journal article
Year 2020 Publication Crystals Abbreviated Journal Crystals
Volume 10 Issue 7 Pages 558
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Crystal structure prediction is the holy grail of crystal engineering and is key to its ambition of driving the formation of solids based on the selection of their molecular constituents. However, this noble quest is hampered by the limited predictability of the incorporation of solvent molecules, first and foremost the ubiquitous water. In this context, we herein report the structure of four methylene blue cyanometallate phases, where anions with various shapes and charges influence the packing motif and lead to the formation of differently hydrated structures. Importantly, water molecules are observed to play various roles as isolated fillings, dimers, or an infinite network with up to 13 water molecules per repeating unit. Each crystal structure has been determined by single-crystal X-ray diffraction and evaluated with the aid of Hirshfeld surface analysis, focussing on the role of water molecules and the hierarchy of different classes of interactions in the overall supramolecular landscape of the crystals. Finally, the collected pieces of evidence are matched together to highlight the leading role of MB stacking and to derive an explanation for the observed hydration diversity based on the structural role of water molecules in the crystal architecture.
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Language Wos 000554226900001 Publication Date 2020-07-01
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ISSN 2073-4352 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.566 Times cited Open Access OpenAccess
Notes ; The Elettra Synchrotron (CNR Trieste) is gratefully acknowledged for the beamtime allocated at the beamline XRD1 (proposal nr 20175216). S.C. acknowledges the Research Foundation Flanders (FWO) for supporting his research (grant nr. 12ZV120N). ; Approved Most recent IF: NA
Call Number UA @ admin @ c:irua:171279 Serial (down) 6653
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