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Author Zalalutdinov, M.K.; Robinson, J.T.; Fonseca, J.J.; LaGasse, S.W.; Pandey, T.; Lindsay, L.R.; Reinecke, T.L.; Photiadis, D.M.; Culbertson, J.C.; Cress, C.D.; Houston, B.H.
  Title Acoustic cavities in 2D heterostructures Type A1 Journal article
  Year 2021 Publication Nature Communications Abbreviated Journal Nat Commun
  Volume 12 Issue 1 Pages 3267
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
  Abstract Two-dimensional (2D) materials offer unique opportunities in engineering the ultrafast spatiotemporal response of composite nanomechanical structures. In this work, we report on high frequency, high quality factor (Q) 2D acoustic cavities operating in the 50-600GHz frequency (f) range with f x Q up to 1 x 10(14). Monolayer steps and material interfaces expand cavity functionality, as demonstrated by building adjacent cavities that are isolated or strongly-coupled, as well as a frequency comb generator in MoS2/h-BN systems. Energy dissipation measurements in 2D cavities are compared with attenuation derived from phonon-phonon scattering rates calculated using a fully microscopic ab initio approach. Phonon lifetime calculations extended to low frequencies (<1THz) and combined with sound propagation analysis in ultrathin plates provide a framework for designing acoustic cavities that approach their fundamental performance limit. These results provide a pathway for developing platforms employing phonon-based signal processing and for exploring the quantum nature of phonons. Here, authors report on acoustic cavities in 2D materials operating in the 50-600GHz range and show that quality factors approach the limit set by lattice anharmonicity. Functionality expanded by heterogeneities (steps and interfaces) is demonstrated through coupled cavities and frequency comb generation.
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  Language Wos 000660772400004 Publication Date (down) 2021-06-01
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2041-1723 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 12.124 Times cited Open Access OpenAccess
  Notes Approved Most recent IF: 12.124
  Call Number UA @ admin @ c:irua:179597 Serial 6968
Permanent link to this record
 

 
Author Petrov, M.; Bekaert, J.; Milošević, M.V.
  Title Superconductivity in gallenene Type A1 Journal article
  Year 2021 Publication 2d Materials Abbreviated Journal 2D Mater
  Volume 8 Issue 3 Pages 035056
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Among the large variety of two-dimensional (2D) materials discovered to date, elemental monolayers that host superconductivity are very rare. Using ab initio calculations we show that recently synthesized gallium monolayers, coined gallenene, are intrinsically superconducting through electron-phonon coupling. We reveal that Ga-100 gallenene, a planar monolayer isostructural with graphene, is the structurally simplest 2D superconductor to date, furthermore hosting topological edge states due to its honeycomb structure. Our anisotropic Eliashberg calculations show distinctly three-gap superconductivity in Ga-100, in contrast to the alternative buckled Ga-010 gallenene which presents a single anisotropic superconducting gap. Strikingly, the critical temperature (T ( c )) of gallenene is in the range of 7-10 K, exceeding the T ( c ) of bulk gallium from which it is exfoliated. Finally we explore chemical functionalization of gallenene with hydrogen, and report induced multigap superconductivity with an enhanced T ( c ) in the resulting gallenane compound.
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  Language Wos 000667458500001 Publication Date (down) 2021-06-01
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2053-1583 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 6.937 Times cited 8 Open Access OpenAccess
  Notes Approved Most recent IF: 6.937
  Call Number UA @ admin @ c:irua:179623 Serial 7025
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Author Charalampopoulou, E.; Lambrinou, K.; Van der Donck, T.; Paladino, B.; Di Fonzo, F.; Azina, C.; Eklund, P.; Mraz, S.; Schneider, J.M.; Schryvers, D.; Delville, R.
  Title Early stages of dissolution corrosion in 316L and DIN 1.4970 austenitic stainless steels with and without anticorrosion coatings in static liquid lead-bismuth eutectic (LBE) at 500 degrees C Type A1 Journal article
  Year 2021 Publication Materials Characterization Abbreviated Journal Mater Charact
  Volume 178 Issue Pages 111234
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
  Abstract This work addresses the early stages (<= 1000 h) of the dissolution corrosion behavior of 316L and DIN 1.4970 austenitic stainless steels in contact with oxygen-poor (C-O < 10(-8) mass%), static liquid lead-bismuth eutectic (LBE) at 500 degrees C for 600-1000 h. The objective of this study was to determine the relative early-stage resistance of the uncoated steels to dissolution corrosion and to assess the protectiveness of select candidate coatings (Cr2AlC, Al2O3, V2AlxCy). The simultaneous exposure of steels with intended differences in microstructure and thermomechanical state showed the effects of steel grain size, density of annealing/deformation twins, and secondary precipitates on the steel dissolution corrosion behavior. The findings of this study provide recommendations on steel manufacturing with the aim of using the steels to construct Gen-IV lead-cooled fast reactors.
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  Language Wos 000752582700001 Publication Date (down) 2021-06-01
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1044-5803 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.714 Times cited Open Access OpenAccess
  Notes Approved Most recent IF: 2.714
  Call Number UA @ admin @ c:irua:186509 Serial 7061
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Author Duarte, M.; Daems, N.; Hereijgers, J.; Arenas Esteban, D.; Bals, S.; Breugelmans, T.
  Title Enhanced CO2 electroreduction with metal-nitrogen-doped carbons in a continuous flow reactor Type A1 Journal article
  Year 2021 Publication Journal Of Co2 Utilization Abbreviated Journal J Co2 Util
  Volume 50 Issue Pages 101583-12
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT)
  Abstract As part of a mitigation and adaptation approach to increasing carbon dioxide atmospheric concentrations, we report superior performance of various metal-nitrogen-doped carbon catalysts, synthesized using an easily up-scalable method, for the electrochemical reduction to carbon monoxide and/or formate at industrially relevant current densities up to 200 mAcm−2. Altering the embedded transition metal (i.e. Sn, Co, Fe, Mn and Ni) allowed to tune the selectivity towards the desired product. Mn-N-C and Fe-N-C performance was compromised by its high CO* binding energy, while Co-N-C catalyzed preferentially the HER. Ni-N-C and Sn-N-C revealed to be promising electrocatalysts, the latter being evaluated for the first time in a flow reactor. A productivity of 589 L CO m-2 h-1 at -1.39 VRHE with Ni-N-C and 751 g HCOO- m-2 h-1 at -1.47 VRHE with Sn-N-C was achieved with no signs of degradation detected after 24 h of operation at industrially relevant current densities (100 mAcm−2). Stable operation at 200 mAcm−2 led to turnover frequencies for the production of carbon products of up to 5176 h-1. These enhanced productivities, in combination with high stability, constitute an essential step towards the scalability and ultimately towards the economical valorization of CO2 electrolyzers using metal-containing nitrogen-doped catalysts.
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  Language Wos 000670316000002 Publication Date (down) 2021-05-28
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2212-9820 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.292 Times cited 14 Open Access OpenAccess
  Notes The authors acknowledge sponsoring from the Research Foundation – Flanders (FWO) in the frame of a post-doctoral grant (12Y3919N – ND). This project was co-funded by the Interreg 2 Seas-Program 2014-2020, co-financed by the European Fund for Regional Development in the frame of subsidiary contract nr. 2S03-019. This work was further performed in the framework of the Catalisti MOT project D2M (“Dioxide to Monoxide (D2M): Innovative catalysis for CO2 to CO conversion”). We thank Lien Pacquets for analyzing the samples with SEM-EDX, Saskia Defoss´e for helping with the N2 physisorption measurements and Kitty Baert (VUB) for analyzing the samples with XPS and Raman. Approved Most recent IF: 4.292
  Call Number UA @ admin @ c:irua:178151 Serial 6779
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Author Sabzalipour, A.; Mir, M.; Zarenia, M.; Partoens, B.
  Title Charge transport in magnetic topological ultra-thin films : the effect of structural inversion asymmetry Type A1 Journal article
  Year 2021 Publication Journal Of Physics-Condensed Matter Abbreviated Journal J Phys-Condens Mat
  Volume 33 Issue 32 Pages 325702
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract We study the effect of structural inversion asymmetry, induced by the presence of substrates or by external electric fields, on charge transport in magnetic topological ultra-thin films. We consider general orientations of the magnetic impurities. Our results are based on the Boltzmann formalism along with a modified relaxation time scheme. We show that the structural inversion asymmetry enhances the charge transport anisotropy induced by the magnetic impurities and when only one conduction subband contributes to the charge transport a dissipationless charge current is accessible. We demonstrate how a substrate or gate voltage can control the effect of the magnetic impurities on the charge transport, and how this depends on the orientation of the magnetic impurities.
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  Language Wos 000666698000001 Publication Date (down) 2021-05-28
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.649 Times cited 1 Open Access Not_Open_Access
  Notes Approved Most recent IF: 2.649
  Call Number UA @ admin @ c:irua:179647 Serial 6974
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Author Attri, P.; Kaushik, N.K.; Kaushik, N.; Hammerschmid, D.; Privat-Maldonado, A.; De Backer, J.; Shiratani, M.; Choi, E.H.; Bogaerts, A.
  Title Plasma treatment causes structural modifications in lysozyme, and increases cytotoxicity towards cancer cells Type A1 Journal Article
  Year 2021 Publication International Journal Of Biological Macromolecules Abbreviated Journal Int J Biol Macromol
  Volume 182 Issue Pages 1724-1736
  Keywords A1 Journal Article; Lysozyme; Cold atmospheric plasma; Cancer cell death; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
  Abstract Bacterial and mammalian proteins, such as lysozyme, are gaining increasing interest as anticancer drugs. This study aims to modify the lysozyme structure using cold atmospheric plasma to boost its cancer cell killing effect. We investigated the structure at acidic and neutral pH using various experimental techniques (circular dichroism, fluorescence, and mass spectrometry) and molecular dynamics simulations. The controlled structural modification of lysozyme at neutral pH enhances its activity, while the activity was lost at acidic pH at the same treatment conditions. Indeed, a larger number of amino acids were oxidized at acidic pH after plasma treatment, which results in a greater distortion of the lysozyme structure, whereas only limited structural changes were observed in lysozyme after plasma treatment at neutral pH. We found that the plasma-treated lysozyme significantly induced apoptosis to the cancer cells. Our results reveal that plasma-treated lysozyme could have potential as a new cancer cell killing drug.
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  Language Wos 000675794700005 Publication Date (down) 2021-05-27
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0141-8130 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.671 Times cited Open Access OpenAccess
  Notes Japan Society for the Promotion of Science; We gratefully acknowledge the European H2020 Marie SkłodowskaCurie Actions Individual Fellowship “Anticancer-PAM” within Horizon2020 (grant number 743546). This work was also supported by JSPS-KAKENHI grant number 20K14454. NK thanks to National Research Foundation of Korea under Ministry of Science and ICT (NRF2021R1C1C1013875) of Korean Government. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. Approved Most recent IF: 3.671
  Call Number PLASMANT @ plasmant @c:irua:178813 Serial 6792
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Author Feng, H.L.; Kang, C.-J.; Manuel, P.; Orlandi, F.; Su, Y.; Chen, J.; Tsujimoto, Y.; Hadermann, J.; Kotliar, G.; Yamaura, K.; McCabe, E.E.; Greenblatt, M.
  Title Antiferromagnetic order breaks inversion symmetry in a metallic double perovskite, Pb₂NiOsO₆ Type A1 Journal article
  Year 2021 Publication Chemistry Of Materials Abbreviated Journal Chem Mater
  Volume 33 Issue 11 Pages 4188-4195
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
  Abstract A polycrystalline sample of Pb2NiOsO6 was synthesized under high-pressure (6 GPa) and high-temperature (1575 K) conditions. Pb2NiOsO6 crystallizes in a monoclinic double perovskite structure with a centrosymmetric space group P2(1)/n at room temperature. Pb2NiOsO6 is metallic down to 2 K and shows a single antiferromagnetic (AFM) transition at T-N = 58 K. Pb2NiOsO6 is a new example of a metallic and AFM oxide with three-dimensional connectivity. Neutron powder diffraction and first-principles calculation studies indicate that both Ni and Os moments are ordered below T-N and the AFM magnetic order breaks inversion symmetry. This loss of inversion symmetry driven by AFM order is unusual in metallic systems, and the 3d-Sd double-perovskite oxides represent a new class of noncentrosymmetric AFM metallic oxides.
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  Language Wos 000661521800032 Publication Date (down) 2021-05-26
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0897-4756; 1520-5002 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 9.466 Times cited Open Access OpenAccess
  Notes Approved Most recent IF: 9.466
  Call Number UA @ admin @ c:irua:179679 Serial 6854
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Author Varjovi, M.J.; Yagmurcukardes, M.; Peeters, F.M.; Durgun, E.
  Title Janus two-dimensional transition metal dichalcogenide oxides: First-principles investigation of WXO monolayers with X = S, Se, and Te Type A1 Journal article
  Year 2021 Publication Physical Review B Abbreviated Journal Phys Rev B
  Volume 103 Issue 19 Pages 195438
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Structural symmetry breaking in two-dimensional materials can lead to superior physical properties and introduce an additional degree of piezoelectricity. In the present paper, we propose three structural phases (1H, 1T, and 1T') of Janus WXO (X = S, Se, and Te) monolayers and investigate their vibrational, thermal, elastic, piezoelectric, and electronic properties by using first-principles methods. Phonon spectra analysis reveals that while the 1H phase is dynamically stable, the 1T phase exhibits imaginary frequencies and transforms to the distorted 1T' phase. Ab initio molecular dynamics simulations confirm that 1H- and 1T'-WXO monolayers are thermally stable even at high temperatures without any significant structural deformations. Different from binary systems, additional Raman active modes appear upon the formation of Janus monolayers. Although the mechanical properties of 1H-WXO are found to be isotropic, they are orientation dependent for 1T'-WXO. It is also shown that 1H-WXO monolayers are indirect band-gap semiconductors and the band gap narrows down the chalcogen group. Except 1T'-WSO, 1T'-WXO monolayers have a narrow band gap correlated with the Peierls distortion. The effect of spin-orbit coupling on the band structure is also examined for both phases and the alteration in the band gap is estimated. The versatile mechanical and electronic properties of Janus WXO monolayers together with their large piezoelectric response imply that these systems are interesting for several nanoelectronic applications.
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  Language Wos 000655902600004 Publication Date (down) 2021-05-26
  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 3.836 Times cited 78 Open Access Not_Open_Access
  Notes Approved Most recent IF: 3.836
  Call Number UA @ admin @ c:irua:179050 Serial 7000
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Author Pramanik, G.; Kvakova, K.; Thottappali, M.A.; Rais, D.; Pfleger, J.; Greben, M.; El-Zoka, A.; Bals, S.; Dracinsky, M.; Valenta, J.; Cigler, P.
  Title Inverse heavy-atom effect in near infrared photoluminescent gold nanoclusters Type A1 Journal Article
  Year 2021 Publication Nanoscale Abbreviated Journal Nanoscale
  Volume 13 Issue 23 Pages 10462-10467
  Keywords A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
  Abstract Fluorophores functionalized with heavy elements show enhanced intersystem crossing due to increased spin–orbit coupling, which in turn shortens the fluorescence decay lifetime (<italic>τ</italic><sup>PL</sup>). This phenomenon is known as the heavy-atom effect (HAE). Here, we report the observation of increased<italic>τ</italic><sup>PL</sup>upon functionalisation of near-infrared photoluminescent gold nanoclusters with iodine. The heavy atom-mediated increase in<italic>τ</italic><sup>PL</sup>is in striking contrast with the HAE and referred to as inverse HAE. Femtosecond and nanosecond transient absorption spectroscopy revealed overcompensation of a slight decrease in lifetime of the transition associated with the Au core (ps) by a large increase in the long-lived triplet state lifetime associated with the Au shell, which contributed to the observed inverse HAE. This unique observation of inverse HAE in gold nanoclusters provides the means to enhance the triplet excited state lifetime.
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  Language Wos Publication Date (down) 2021-05-24
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2040-3364 ISBN Additional Links
  Impact Factor 7.367 Times cited 7 Open Access OpenAccess
  Notes The authors acknowledge support from GACR project Nr.18- 12533S. G. P. acknowledges support from EUSMI project No. E180200060; J.P. from the Ministry of Education, Youth and Sports of the Czech Republic – Program INTER-EXCELLENCE (LTAUSA19066). Approved Most recent IF: 7.367
  Call Number EMAT @ emat @ Serial 6950
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Author Lebedev, N.; Stehno, M.; Rana, A.; Reith, P.; Gauquelin, N.; Verbeeck, J.; Hilgenkamp, H.; Brinkman, A.; Aarts, J.
  Title Gate-tuned anomalous Hall effect driven by Rashba splitting in intermixed LaAlO3/GdTiO3/SrTiO3 Type A1 Journal article
  Year 2021 Publication Scientific Reports Abbreviated Journal Sci Rep-Uk
  Volume 11 Issue 1 Pages 10726
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
  Abstract The Anomalous Hall Effect (AHE) is an important quantity in determining the properties and understanding the behaviour of the two-dimensional electron system forming at the interface of SrTiO<sub>3</sub>-based oxide heterostructures. The occurrence of AHE is often interpreted as a signature of ferromagnetism, but it is becoming more and more clear that also paramagnets may contribute to AHE. We studied the influence of magnetic ions by measuring intermixed LaAlO<sub>3</sub>/GdTiO<sub>3</sub>/SrTiO<sub>3</sub>at temperatures below 10 K. We find that, as function of gate voltage, the system undergoes a Lifshitz transition while at the same time an onset of AHE is observed. However, we do not observe clear signs of ferromagnetism. We argue the AHE to be due to the change in Rashba spin-orbit coupling at the Lifshitz transition and conclude that also paramagnetic moments which are easily polarizable at low temperatures and high magnetic fields lead to the presence of AHE, which needs to be taken into account when extracting carrier densities and mobilities.
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  Language Wos 000658820100014 Publication Date (down) 2021-05-21
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.259 Times cited 5 Open Access OpenAccess
  Notes 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 programme ESTEEM3 under grant agreement 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: 4.259
  Call Number EMAT @ emat @c:irua:179608 Serial 6822
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Author Bafekry, A.; Stampfl, C.; Faraji, M.; Yagmurcukardes, M.; Fadlallah, M.M.; Jappor, H.R.; Ghergherehchi, M.; Feghhi, S.A.H.
  Title A Dirac-semimetal two-dimensional BeN4 : thickness-dependent electronic and optical properties Type A1 Journal article
  Year 2021 Publication Applied Physics Letters Abbreviated Journal Appl Phys Lett
  Volume 118 Issue 20 Pages 203103
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Motivated by the recent experimental realization of a two-dimensional (2D) BeN4 monolayer, in this study we investigate the structural, dynamical, electronic, and optical properties of a monolayer and few-layer BeN4 using first-principles calculations. The calculated phonon band dispersion reveals the dynamical stability of a free-standing BeN4 layer, while the cohesive energy indicates the energetic feasibility of the material. Electronic band dispersions show that monolayer BeN4 is a semi-metal whose conduction and valence bands touch each other at the Sigma point. Our results reveal that increasing the layer number from single to six-layers tunes the electronic nature of BeN4. While monolayer and bilayer structures display a semi-metallic behavior, structures thicker than that of three-layers exhibit a metallic nature. Moreover, the optical parameters calculated for monolayer and bilayer structures reveal that the bilayer can absorb visible light in the ultraviolet and visible regions better than the monolayer structure. Our study investigates the electronic properties of Dirac-semimetal BeN4 that can be an important candidate for applications in nanoelectronic and optoelectronic. Published under an exclusive license by AIP Publishing.
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  Language Wos 000691329900002 Publication Date (down) 2021-05-20
  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 3.411 Times cited Open Access Not_Open_Access
  Notes Approved Most recent IF: 3.411
  Call Number UA @ admin @ c:irua:181725 Serial 6980
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Author Bafekry, A.; Mortazavi, B.; Faraji, M.; Shahrokhi, M.; Shafique, A.; Jappor, H.R.; Nguyen, C.; Ghergherehchi, M.; Feghhi, S.A.H.
  Title Ab initio prediction of semiconductivity in a novel two-dimensional Sb₂X₃ (X= S, Se, Te) monolayers with orthorhombic structure Type A1 Journal article
  Year 2021 Publication Scientific Reports Abbreviated Journal Sci Rep-Uk
  Volume 11 Issue 1 Pages 10366
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
  Abstract Sb2S3 and Sb2Se3 are well-known layered bulk structures with weak van der Waals interactions. In this work we explore the atomic lattice, dynamical stability, electronic and optical properties of Sb2S3, Sb2Se3 and Sb2Te3 monolayers using the density functional theory simulations. Molecular dynamics and phonon dispersion results show the desirable thermal and dynamical stability of studied nanosheets. On the basis of HSE06 and PBE/GGA functionals, we show that all the considered novel monolayers are semiconductors. Using the HSE06 functional the electronic bandgap of Sb2S3, Sb2Se3 and Sb2Te3 monolayers are predicted to be 2.15, 1.35 and 1.37 eV, respectively. Optical simulations show that the first absorption coefficient peak for Sb2S3, Sb2Se3 and Sb2Te3 monolayers along in-plane polarization is suitable for the absorption of the visible and IR range of light. Interestingly, optically anisotropic character along planar directions can be desirable for polarization-sensitive photodetectors. Furthermore, we systematically investigate the electrical transport properties with combined first-principles and Boltzmann transport theory calculations. At optimal doping concentration, we found the considerable larger power factor values of 2.69, 4.91, and 5.45 for hole-doped Sb2S3, Sb2Se3, and Sb2Te3, respectively. This study highlights the bright prospect for the application of Sb2S3, Sb2Se3 and Sb2Te3 nanosheets in novel electronic, optical and energy conversion systems.
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  Language Wos 000656961400019 Publication Date (down) 2021-05-14
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.259 Times cited Open Access OpenAccess
  Notes Approved Most recent IF: 4.259
  Call Number UA @ admin @ c:irua:179188 Serial 6965
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Author Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G.
  Title Magnetic order and critical temperature of substitutionally doped transition metal dichalcogenide monolayers Type A1 Journal article
  Year 2021 Publication npj 2D Materials and Applications Abbreviated Journal
  Volume 5 Issue 1 Pages 54
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
  Abstract Using first-principles calculations, we investigate the magnetic order in two-dimensional (2D) transition-metal-dichalcogenide (TMD) monolayers: MoS2, MoSe2, MoTe2, WSe2, and WS2 substitutionally doped with period four transition-metals (Ti, V, Cr, Mn, Fe, Co, Ni). We uncover five distinct magnetically ordered states among the 35 distinct TMD-dopant pairs: the non-magnetic (NM), the ferromagnetic with out-of-plane spin polarization (Z FM), the out-of-plane polarized clustered FMs (clustered Z FM), the in-plane polarized FMs (X-Y FM), and the anti-ferromagnetic (AFM) state. Ni and Ti dopants result in an NM state for all considered TMDs, while Cr dopants result in an anti-ferromagnetically ordered state for all the TMDs. Most remarkably, we find that Fe, Mn, Co, and V result in an FM ordered state for all the TMDs, except for MoTe2. Finally, we show that V-doped MoSe2 and WSe2, and Mn-doped MoS2, are the most suitable candidates for realizing a room-temperature FM at a 16-18% atomic substitution.
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  Language Wos 000650635200004 Publication Date (down) 2021-05-14
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2397-7132 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:179063 Serial 7001
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Author Chaves, A.; Peeters, F.M.
  Title Tunable effective masses of magneto-excitons in two-dimensional materials Type A1 Journal article
  Year 2021 Publication Solid State Communications Abbreviated Journal Solid State Commun
  Volume 334 Issue Pages 114371
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Excitonic properties of Ge2H2 and Sn2H2, also known as Xanes, are investigated within the effective mass model. A perpendicularly applied magnetic field induces a negative shift on the exciton center-of-mass kinetic energy that is approximately quadratic with its momentum, thus pushing down the exciton dispersion curve and flattening it. This can be interpreted as an increase in the effective mass of the magneto-exciton, tunable by the field intensity. Our results show that in low effective mass two-dimensional semiconductors, such as Xanes, the applied magnetic field allows one to tune the magneto-exciton effective mass over a wide range of values.
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  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000670329600003 Publication Date (down) 2021-05-14
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0038-1098 ISBN Additional Links UA library record; WoS full record
  Impact Factor 1.554 Times cited Open Access Not_Open_Access
  Notes Approved Most recent IF: 1.554
  Call Number UA @ admin @ c:irua:179762 Serial 7037
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Author Ghidelli, M.; Orekhov, A.; Bassi, A.L.; Terraneo, G.; Djemia, P.; Abadias, G.; Nord, M.; Béché, A.; Gauquelin, N.; Verbeeck, J.; Raskin, J.-p.; Schryvers, D.; Pardoen, T.; Idrissi, H.
  Title Novel class of nanostructured metallic glass films with superior and tunable mechanical properties Type A1 Journal article
  Year 2021 Publication Acta Materialia Abbreviated Journal Acta Mater
  Volume Issue Pages 116955
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
  Abstract A novel class of nanostructured Zr50Cu50 (%at.) metallic glass films with superior and tunable mechanical

properties is produced by pulsed laser deposition. The process can be controlled to synthetize a wide

range of film microstructures including dense fully amorphous, amorphous embedded with nanocrystals

and amorphous nano-granular. A unique dense self-assembled nano-laminated atomic arrangement

characterized by alternating Cu-rich and Zr/O-rich nanolayers with different local chemical enrichment

and amorphous or amorphous-crystalline composite nanostructure has been discovered, while

significant in-plane clustering is reported for films synthetized at high deposition pressures. This unique

nanoarchitecture is at the basis of superior mechanical properties including large hardness and elastic

modulus up to 10 and 140 GPa, respectively and outstanding total elongation to failure (>9%), leading to

excellent strength/ductility balance, which can be tuned by playing with the film architecture. These

results pave the way to the synthesis of novel class of engineered nanostructured metallic glass films

with high structural performances attractive for a number of applications in microelectronics and

coating industry.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000670077800004 Publication Date (down) 2021-05-12
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1359-6454 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 5.301 Times cited 27 Open Access OpenAccess
  Notes H.I. is mandated by the Belgian National Fund for Scientific Research (FSR-FNRS). This work was supported by the Fonds de la Recherche Scientifique – FNRS under Grant T.0178.19 and Grant CDR– J011320F. We acknowledge funding for the direct electron detector used in the 4D stem studies from the Hercules fund 'Direct electron detector for soft matter TEM' from the Flemish Government J.V acknowledges funding from the European Union's Horizon 2020 research and innovation program under grant agreement No 823717 – ESTEEM3. A.O. has received partial funding from the GOA project “Solarpaint” of the University of Antwerp. A.B. and J.V. acknowledge funding through FWO project G093417N ('Compressed sensing enabling low dose imaging in transmission electron microscopy') from the Flanders Research Fund. M.G. and A.L.B acknowledge Chantelle Ekanem for support in PLD depositions. Approved Most recent IF: 5.301
  Call Number EMAT @ emat @c:irua:178142 Serial 6761
Permanent link to this record
 

 
Author Lyu, Y.-Y.; Jiang, J.; Wang, Y.-L.; Xiao, Z.-L.; Dong, S.; Chen, Q.-H.; Milošević, M.V.; Wang, H.; Divan, R.; Pearson, J.E.; Wu, P.; Peeters, F.M.; Kwok, W.-K.
  Title Superconducting diode effect via conformal-mapped nanoholes Type A1 Journal article
  Year 2021 Publication Nature Communications Abbreviated Journal Nat Commun
  Volume 12 Issue 1 Pages 2703
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
  Abstract A superconducting diode is an electronic device that conducts supercurrent and exhibits zero resistance primarily for one direction of applied current. Such a dissipationless diode is a desirable unit for constructing electronic circuits with ultralow power consumption. However, realizing a superconducting diode is fundamentally and technologically challenging, as it usually requires a material structure without a centre of inversion, which is scarce among superconducting materials. Here, we demonstrate a superconducting diode achieved in a conventional superconducting film patterned with a conformal array of nanoscale holes, which breaks the spatial inversion symmetry. We showcase the superconducting diode effect through switchable and reversible rectification signals, which can be three orders of magnitude larger than that from a flux-quantum diode. The introduction of conformal potential landscapes for creating a superconducting diode is thereby proven as a convenient, tunable, yet vastly advantageous tool for superconducting electronics. This could be readily applicable to any superconducting materials, including cuprates and iron-based superconductors that have higher transition temperatures and are desirable in device applications. A superconducting diode is dissipationless and desirable for electronic circuits with ultralow power consumption, yet it remains challenging to realize it. Here, the authors achieve a superconducting diode in a conventional superconducting film patterned with a conformal array of nanoscale holes.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000658724200018 Publication Date (down) 2021-05-11
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2041-1723 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 12.124 Times cited 71 Open Access OpenAccess
  Notes Approved Most recent IF: 12.124
  Call Number UA @ admin @ c:irua:179611 Serial 7024
Permanent link to this record
 

 
Author Chee, S.-S.; Greboval, C.; Vale Magalhaes, D.; Ramade, J.; Chu, A.; Qu, J.; Rastogi, P.; Khalili, A.; Dang, T.H.; Dabard, C.; Prado, Y.; Patriarche, G.; Chaste, J.; Rosticher, M.; Bals, S.; Delerue, C.; Lhuillier, E.
  Title Correlating structure and detection properties in HgTe nanocrystal films Type A1 Journal article
  Year 2021 Publication Nano Letters Abbreviated Journal Nano Lett
  Volume 21 Issue 10 Pages 4145-4151
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
  Abstract HgTe nanocrystals (NCs) enable broadly tunable infrared absorption, now commonly used to design light sensors. This material tends to grow under multipodic shapes and does not present well-defined size distributions. Such point generates traps and reduces the particle packing, leading to a reduced mobility. It is thus highly desirable to comprehensively explore the effect of the shape on their performance. Here, we show, using a combination of electron tomography and tight binding simulations, that the charge dissociation is strong within HgTe NCs, but poorly shape dependent. Then, we design a dual-gate field-effect-transistor made of tripod HgTe NCs and use it to generate a planar p-n junction, offering more tunability than its vertical geometry counterpart. Interestingly, the performance of the tripods is higher than sphere ones, and this can be correlated with a stronger Te excess in the case of sphere shapes which is responsible for a higher hole trap density.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000657242300002 Publication Date (down) 2021-05-06
  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 12.712 Times cited 20 Open Access OpenAccess
  Notes The project is supported by ERC starting grant blackQD (Grant No. 756225) and consolidator grant Realnano (815128). This project has received funding from the European Commission (Grant 731019, EUSMI). We acknowledge the use of cleanroom facilities from the “Centrale de Proximité Paris-Centre”. This work has been supported by the Region Ile-de-France in the framework of DIM Nano-K (Grant dopQD). This work was supported by French state funds managed by the ANR within the Investissements d’Avenir programme under reference ANR11-IDEX-0004-02, and more specifically within the framework of the Cluster of Excellence MATISSE and also by grants IPERNano2 (ANR-18CE30-0023-01), Copin (ANR-19-CE24- 0022), Frontal (ANR-19-CE09-0017), Graskop (ANR-19- CE09-0026), and NITQuantum (ANR-20-ASTR-0008-01). A.C. thanks Agence innovation defense for Ph.D. funding; sygmaSB Approved Most recent IF: 12.712
  Call Number UA @ admin @ c:irua:179127 Serial 6837
Permanent link to this record
 

 
Author Aghaei, M.; Bogaerts, A.
  Title Flowing Atmospheric Pressure Afterglow for Ambient Ionization: Reaction Pathways Revealed by Modeling Type A1 Journal article
  Year 2021 Publication Analytical Chemistry Abbreviated Journal Anal Chem
  Volume 93 Issue 17 Pages 6620-6628
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
  Abstract We describe the plasma chemistry in a helium flowing atmospheric pressure afterglow (FAPA) used for analytical spectrometry, by means of a quasione-dimensional (1D) plasma chemical kinetics model. We study the effect of typical impurities present in the feed gas, as well as the afterglow in ambient humid air. The model provides the species density profiles in the discharge and afterglow regions and the chemical pathways. We demonstrate that H, N, and O atoms are formed in the discharge region, while the dominant reactive neutral species in the afterglow are O3 and NO. He* and He2* are responsible for Penning ionization of O2, N2, H2O, H2, and N, and especially O and H atoms. Besides, He2+ also contributes to ionization of N2, O2, H2O, and O through charge transfer reactions. From the pool of ions created in the discharge, NO+ and (H2O)3H+ are the dominant ions in the afterglow. Moreover, negatively charged clusters, such as NO3H2O− and NO2H2O−, are formed and their pathway is discussed as well. Our model predictions are in line with earlier observations in the literature about the important reagent ions and provide a comprehensive overview of the underlying pathways. The model explains in detail why helium provides a high analytical sensitivity because of high reagent ion formation by both Penning ionization and charge transfer. Such insights are very valuable for improving the analytical performance of this (and other) ambient desorption/ionization source(s).
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000648505900008 Publication Date (down) 2021-05-04
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0003-2700 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 6.32 Times cited Open Access OpenAccess
  Notes Fonds Wetenschappelijk Onderzoek, 6713 ; The authors gratefully acknowledge financial support from the Fonds voor Wetenschappelijk Onderzoek (FWO) grant number 6713. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (Department EWI), and the UA. The authors also thank J. T. Shelley for providing experimental data for the gas velocity behind the anode disk and before the mass spectrometer interface, to validate our model. Approved Most recent IF: 6.32
  Call Number PLASMANT @ plasmant @c:irua:178126 Serial 6762
Permanent link to this record
 

 
Author Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Khatibani, A.B.; Ziabari, A. abdolahzadeh; Ghergherehchi, M.; Nedaei, S.; Shayesteh, S.F.; Gogova, D.
  Title Tunable electronic and magnetic properties of MoSi₂N₄ monolayer via vacancy defects, atomic adsorption and atomic doping Type A1 Journal article
  Year 2021 Publication Applied Surface Science Abbreviated Journal Appl Surf Sci
  Volume 559 Issue Pages 149862
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract The two dimensional MoSi2N4 (MSN) monolayer exhibiting rich physical and chemical properties was synthesized for the first time last year. We have used the spin-polarized density functional theory to study the effect of different types of point defects on the structural, electronic, and magnetic properties of the MSN monolayer. Adsorbed, substitutionally doped (at different lattice sites), and some kind of vacancies have been considered as point defects. The computational results show all defects studied decrease the MSN monolayer band gap. We found out the H-, O-, and P-doped MSN are n-type conductors. The arsenic-doped MSN, and MSN with vacancy defects have a magnetic moment. The MSN with a Si vacancy defect is a half-metallic which is favorable for spintronic applications, while the MSN with a single N vacancy or double vacancy (N + S) defects are metallic, i. e., beneficial as spin filters and chemical sensors.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000655645300001 Publication Date (down) 2021-05-01
  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 3.387 Times cited Open Access OpenAccess
  Notes Approved Most recent IF: 3.387
  Call Number UA @ admin @ c:irua:179098 Serial 7038
Permanent link to this record
 

 
Author Naseri, M.; Bafekry, A.; Faraji, M.; Hoat, D.M.; Fadlallah, M.M.; Ghergherehchi, M.; Sabbaghi, N.; Gogova, D.
  Title Two-dimensional buckled tetragonal cadmium chalcogenides including CdS, CdSe, and CdTe monolayers as photo-catalysts for water splitting Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys
  Volume 23 Issue 21 Pages 12226-12232
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Pure hydrogen production via water splitting is an ideal strategy for producing clean and sustainable energy. Two-dimensional (2D) cadmium chalcogenide single-layers with a tetragonal crystal structure, namely Tetra-CdX (X = S, Se, and Te) monolayers, are theoretically predicted by means of density functional theory (DFT). Their structural stability and electronic and optical properties are investigated. We find that Tetra-CdX single-layers are thermodynamically stable. Their stability decreases as we go down the 6A group in the periodic table, i.e., from X = S to Se, and Te which also means that the electronegativity decreases. All considered novel monolayers are indirect band gap semiconductors. Using the HSE06 functional the electronic band gaps of CdS, CdSe, and CdTe monolayers are predicted to be 3.10 eV, 2.97 eV, and 2.90 eV, respectively. The impact of mechanical strain on the physical properties was studied, which indicates that compressive strain increases the band gap and tensile strain decreases the band gap. The optical properties of the Tetra-CdX monolayers show the ability of these monolayers to absorb visible light. Due to the suitable band gaps and band edge positions of Tetra-CdX, these newly discovered 2D materials are promising for photocatalytic water splitting.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000651904600001 Publication Date (down) 2021-04-30
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 4.123 Times cited Open Access Not_Open_Access
  Notes Approved Most recent IF: 4.123
  Call Number UA @ admin @ c:irua:178378 Serial 7041
Permanent link to this record
 

 
Author Akamine, H.; Mitsuhara, M.; Nishida, M.; Samaee, V.; Schryvers, D.; Tsukamoto, G.; Kunieda, T.; Fujii, H.
  Title Precipitation behaviors in Ti-2.3 Wt Pct Cu alloy during isothermal and two-step aging Type A1 Journal article
  Year 2021 Publication Metallurgical And Materials Transactions A-Physical Metallurgy And Materials Science Abbreviated Journal Metall Mater Trans A
  Volume 52 Issue Pages 2760-2772
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
  Abstract Time evolution of precipitates related to age-hardening in Ti-2.3 wt pct Cu alloys was investigated by electron microscopy. In isothermal aging at 723 K, the hardness increases continuously owing to precipitation strengthening, whereas in two-step aging where the aging temperature is switched from 673 K to 873 K after 100 hours, the hardness is found to drastically drop after the aging temperature switches. In isothermal aging, metastable and stable precipitates are independently nucleated, whereas characteristic V-shaped clusters of precipitates are observed during the two-step aging. It is revealed by atomic-scale observations that the V-shaped clusters are composed of metastable and stable precipitates and each type of precipitate has a different orientation relationship with the alpha phase: (10 (3) over bar)//(0001)(alpha) and [0 (1) over bar0]//respectively. The drop in hardness during two-step aging can be explained by a synergistic effect of decreased precipitation strengthening and solid solution strengthening. (C) The Minerals, Metals & Materials Society and ASM International 2021
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000644823000001 Publication Date (down) 2021-04-27
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1073-5623 ISBN Additional Links UA library record; WoS full record
  Impact Factor 1.874 Times cited Open Access OpenAccess
  Notes Approved Most recent IF: 1.874
  Call Number UA @ admin @ c:irua:178222 Serial 6786
Permanent link to this record
 

 
Author Winterstetter, A.; Grodent, M.; Kini, V.; Ragaert, K.; Vrancken, K.C.M.
  Title A review of technological solutions to prevent or reduce marine plastic litter in developing countries Type A1 Journal article
  Year 2021 Publication Sustainability Abbreviated Journal Sustainability-Basel
  Volume 13 Issue 9 Pages 4894
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
  Abstract Growing global plastic production combined with poor waste collection has led to increasing amounts of plastic debris being found in oceans, rivers and on shores. The goal of this study is to provide an overview on currently available technological solutions to tackle marine plastic litter and to assess their potential use in developing countries. To compile an inventory of technological solutions, a dedicated online platform was developed. A total of 51 out of initially 75 submitted solutions along the plastics value chain were assessed by independent experts. Collection systems represent more than half of the shortlisted solutions. A quarter include processing and treatment technologies, either as a stand-alone solution (30%) or, more commonly, in combination with a first litter capturing step. Ten percent offer digital solutions. The rest focuses on integrated waste management solutions. For each stage in the source-to-sea spectrum-land, rivers, sea-two illustrative examples are described in detail. This study concludes that the most cost-effective type of solution tackles land-based sources of marine litter and combines technology with people-oriented practices, runs on own energy sources, connects throughout the plastics value chain with a convincing valorization plan for captured debris, and involves all relevant stakeholders.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000650920900001 Publication Date (down) 2021-04-27
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2071-1050 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 1.789 Times cited Open Access OpenAccess
  Notes Approved Most recent IF: 1.789
  Call Number UA @ admin @ c:irua:178368 Serial 7396
Permanent link to this record
 

 
Author Tschulkow, M.; Compernolle, T.; Van Passel, S.
  Title Optimal timing of multiple investment decisions in a wood value chain : a real options approach Type A1 Journal article
  Year 2021 Publication Journal Of Environmental Management Abbreviated Journal J Environ Manage
  Volume 290 Issue Pages 112590
  Keywords A1 Journal article; Economics; Engineering Management (ENM)
  Abstract A new reductive catalytic fractionation biorefinery process (RCF) is currently being developed transforming wood into high-value end-products. RCF is considered to be in the pilot stage with a technology readiness level of 5–6. Apart from the RCF-process characteristics, the economic feasibility also depends on the investment decisions that are made upstream and downstream within the wood value chain, increasing the level of uncertainty. Two investment options within the value chain are considered: an option to invest in harvesting equipment and an option to invest in the RCF. To understand the impact of multiple sources of uncertainty on the decision to invest in an innovative RCF-driven wood value chain, an analytical two-factor real options model is presented, accounting for correlated cost and price uncertainties. Two different scenarios, separated and united investments in harvesting equipment and RCF, are analyzed. In both scenarios, market uncertainty postpones investment in comparison to the traditional NPV approach. When both investments are considered separately, the investment in RCF is expected to be earlier than the investment in harvesting equipment. When both investment decisions are united, the probability of investment increases. The study reveals that RCF has the potential to stimulate investments from different investors, –upstream and midstream–, within the wood value chain. Besides, the introduced real options model proofs its ability to assess the economic feasibility of innovative technologies (e.g RCF) individually or within the value chain, taking into account multiple sources of uncertainty.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000656438000005 Publication Date (down) 2021-04-25
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0301-4797 ISBN Additional Links UA library record; WoS full record
  Impact Factor 4.01 Times cited Open Access OpenAccess
  Notes Approved Most recent IF: 4.01
  Call Number UA @ admin @ c:irua:179487 Serial 6937
Permanent link to this record
 

 
Author Conti, S.; Saberi-Pouya, S.; Perali, A.; Virgilio, M.; Peeters, F.M.; Hamilton, A.R.; Scappucci, G.; Neilson, D.
  Title Electron-hole superfluidity in strained Si/Ge type II heterojunctions Type A1 Journal article
  Year 2021 Publication npj Quantum Materials Abbreviated Journal
  Volume 6 Issue 1 Pages 41
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Excitons are promising candidates for generating superfluidity and Bose-Einstein condensation (BEC) in solid-state devices, but an enabling material platform with in-built band structure advantages and scaling compatibility with industrial semiconductor technology is lacking. Here we predict that spatially indirect excitons in a lattice-matched strained Si/Ge bilayer embedded into a germanium-rich SiGe crystal would lead to observable mass-imbalanced electron-hole superfluidity and BEC. Holes would be confined in a compressively strained Ge quantum well and electrons in a lattice-matched tensile strained Si quantum well. We envision a device architecture that does not require an insulating barrier at the Si/Ge interface, since this interface offers a type II band alignment. Thus the electrons and holes can be kept very close but strictly separate, strengthening the electron-hole pairing attraction while preventing fast electron-hole recombination. The band alignment also allows a one-step procedure for making independent contacts to the electron and hole layers, overcoming a significant obstacle to device fabrication. We predict superfluidity at experimentally accessible temperatures of a few Kelvin and carrier densities up to similar to 6 x 10(10) cm(-2), while the large imbalance of the electron and hole effective masses can lead to exotic superfluid phases.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000642904200001 Publication Date (down) 2021-04-23
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 2397-4648 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor Times cited 9 Open Access OpenAccess
  Notes Approved Most recent IF: NA
  Call Number UA @ admin @ c:irua:178226 Serial 6984
Permanent link to this record
 

 
Author Hoat, D.M.; Nguyen, D.K.; Bafekry, A.; Van On, V.; Ul Haq, B.; Rivas-Silva, J.F.; Cocoletzi, G.H.
  Title Strain-driven modulation of the electronic, optical and thermoelectric properties of beta-antimonene monolayer : a hybrid functional study Type A1 Journal article
  Year 2021 Publication Materials Science In Semiconductor Processing Abbreviated Journal Mat Sci Semicon Proc
  Volume 131 Issue Pages 105878
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Electronic, optical, and thermoelectric properties of the beta-antimonene (beta-Sb) monolayer under the external biaxial strain effects are fully investigated through the first-principles calculations. The studied two-dimensional (2D) system is dynamically and structurally stable as examined via phonon spectrum and cohesive energy. At equilibrium, the beta-Sb single layer exhibits an indirect band gap of 1.310 and 1.786 eV as predicted by the PBE and HSE06 functionals, respectively. Applying external strain may induce the indirect-direct gap transition and significant variation of the energy gap. The calculated optical spectra indicate the enhancement of the optical absorption in a wide energy range from infrared to ultraviolet as induced by the applied strain. In the visible and ultraviolet regime, the absorption coefficient can reach values as large as 82.700 (10(4)/cm) and 91.458 (10(4)/cm). Results suggest that the thermoelectric performance may be improved considerably by applying proper external strain with the figure of merit reaching a value of 0.665. Our work demonstrates that the external biaxial strains may be an effective method to make the beta-Sb monolayer prospective 2D material for optoelectronic and thermoelectric applications.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000663422800002 Publication Date (down) 2021-04-23
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1369-8001 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.359 Times cited Open Access Not_Open_Access
  Notes Approved Most recent IF: 2.359
  Call Number UA @ admin @ c:irua:179565 Serial 7021
Permanent link to this record
 

 
Author Akgenc, B.; Sarikurt, S.; Yagmurcukardes, M.; Ersan, F.
  Title Aluminum and lithium sulfur batteries : a review of recent progress and future directions Type A1 Journal article
  Year 2021 Publication Journal Of Physics-Condensed Matter Abbreviated Journal J Phys-Condens Mat
  Volume 33 Issue 25 Pages 253002
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract Advanced materials with various micro-/nanostructures have attracted plenty of attention for decades in energy storage devices such as rechargeable batteries (ion- or sulfur based batteries) and supercapacitors. To improve the electrochemical performance of batteries, it is uttermost important to develop advanced electrode materials. Moreover, the cathode material is also important that it restricts the efficiency and practical application of aluminum-ion batteries. Among the potential cathode materials, sulfur has become an important candidate material for aluminum-ion batteries cause of its considerable specific capacity. Two-dimensional materials are currently potential candidates as electrodes from lab-scale experiments to possible pragmatic theoretical studies. In this review, the fundamental principles, historical progress, latest developments, and major problems in Li-S and Al-S batteries are reviewed. Finally, future directions in terms of the experimental and theoretical applications have prospected.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000655281200001 Publication Date (down) 2021-04-22
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 2.649 Times cited Open Access OpenAccess
  Notes Approved Most recent IF: 2.649
  Call Number UA @ admin @ c:irua:179034 Serial 6971
Permanent link to this record
 

 
Author Larraín, M.; Van Passel, S.; Thomassen, G.; Van Gorp, B.; Nhu, T.T.; Huysveld, S.; Van Geem, K.M.; De Meester, S.; Billen, P.
  Title Techno-economic assessment of mechanical recycling of challenging post-consumer plastic packaging waste Type A1 Journal article
  Year 2021 Publication Resources Conservation And Recycling Abbreviated Journal Resour Conserv Recy
  Volume 170 Issue Pages 105607
  Keywords A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS)
  Abstract Increasing plastic recycling rates is crucial to tackle plastic pollution and reduce consumption of fossil resources. Recycling routes for post-consumer plastic fractions that are technologically and economically feasible remain a challenge. Profitable value chains for recycling mixed film and tray-like plastics have hardly been implemented today, in sharp contrast to recycling of relatively pure fractions such as polyethylene terephthalate and high-density polyethylene bottles. This study examines the economic feasibility of implementing mechanical recycling for plastic waste such as polypropylene, polystyrene, polyethylene films and mixed polyolefins. In most European countries these plastic fractions are usually incinerated or landfilled whilst in fact technologies exist to mechanically recycle them into regranulates or regrinds. Results show that the economic incentives for the recycling of plastic packaging depend predominantly on the product price and product yield. At current price levels, the most profitable plastic fraction to be recycled is PS rigids, with an internal rate of return of 14%, whereas the least profitable feed is a mixed polyolefin fraction with a negative internal rate of return in a scenario with steadily rising oil prices. Moreover, these values would be substantially reduced if oil prices, and therefore plastic product prices decrease. Considering a discount rate of 15% for a 15-year period, mechanical recycling is not profitable if no policy changes would be imposed by governments. Clearly low oil prices may jeopardize the mechanical recycling industry, inducing the need for policies that would increase the demand of recycled products such as imposing minimal recycled content targets.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000667309200042 Publication Date (down) 2021-04-20
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0921-3449 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.313 Times cited Open Access OpenAccess
  Notes Approved Most recent IF: 3.313
  Call Number UA @ admin @ c:irua:177325 Serial 6946
Permanent link to this record
 

 
Author Wagaarachchige, J.; Idris, Z.; Kummamuru, N.B.; Sætre, K.A.; Halstensen, M.; Jens, K.-J.
  Title A new sulfolane based solvent for CO₂ capture Type P1 Proceeding
  Year 2021 Publication SSRN electronic journal Abbreviated Journal
  Volume Issue Pages
  Keywords P1 Proceeding; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
  Abstract This study presents novel sulfolane based non-aqueous CO2 capture solvents, as an alternative solution for capturing CO2 from industrial processes. In order to select the most promising amine system, five different amines were tested by monitoring CO2 absorption and desorption processes using the time-base Attenuated Total Reflectance-Fourier Transform Infrared (ATR-FTIR) spectroscopy. During absorption experiments, we observed the formation of Monomethyl Carbonate (MMC) in diisopropylamine (DIPA) and 2-amino-2-methyl-1-propanol (AMP) systems, while carbamate was observed as the main product for the other three amine systems tested. In regeneration experiments, the MMC could be desorbed relatively easily from the amine solution at a mild temperature.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos Publication Date (down) 2021-04-17
  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 OpenAccess
  Notes Approved Most recent IF: NA
  Call Number UA @ admin @ c:irua:180364 Serial 8305
Permanent link to this record
 

 
Author Faraji, M.; Bafekry, A.; Gogova, D.; Hoat, D.M.; Ghergherehchi, M.; Chuong, N.V.; Feghhi, S.A.H.
  Title Novel two-dimensional ZnO₂, CdO₂ and HgO₂ monolayers: a first-principles-based prediction Type A1 Journal article
  Year 2021 Publication New Journal Of Chemistry Abbreviated Journal New J Chem
  Volume 45 Issue Pages 9368-9374
  Keywords A1 Journal article; Condensed Matter Theory (CMT)
  Abstract In this paper, the existence of monolayers with the chemical formula XO2, where X = Zn, Cd, and Hg with hexagonal and tetragonal lattice structures is theoretically predicted by means of first principles calculations. Through cohesive energy calculation and phonon dispersion simulation, it has been proven that the two-dimensional XO2 monolayers proposed are energetically and dynamically stable suggesting their potential experimental realization. Our detailed study demonstrates that these novel newly predicted materials are half-metals and dilute magnetic semiconductors, and they exhibit magnetism in the ground state. The half-metallic character could find many applications in electronic and spintronic devices. Research into the magnetic properties revealed here can enrich theoretical knowledge in this area and provide more potential candidates for XO2 2D-based materials and van der Waals heterostructures.
  Address
  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000645671700001 Publication Date (down) 2021-04-16
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 1144-0546 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.269 Times cited Open Access OpenAccess
  Notes Approved Most recent IF: 3.269
  Call Number UA @ admin @ c:irua:178245 Serial 7006
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Author Nunez Manzano, M.; Gonzalez Quiroga, A.; Perreault, P.; Madanikashani, S.; Vandewalle, L.A.; Marin, G.B.; Heynderickx, G.J.; Van Geem, K.M.
  Title Biomass fast pyrolysis in an innovative gas-solid vortex reactor : experimental proof of concept Type A1 Journal article
  Year 2021 Publication Journal Of Analytical And Applied Pyrolysis Abbreviated Journal J Anal Appl Pyrol
  Volume 156 Issue Pages 105165-12
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
  Abstract Biomass fast pyrolysis has been considered one of the best alternatives for the thermal conversion of biomass into bio-oil. This work introduces a new reactor technology for biomass fast pyrolysis, the Gas-Solid Vortex Reactor (GSVR), to obtain high bio-oil yields. The GSVR was designed to decrease the residence time of the pyrolysis vapors; thus, the secondary cracking reactions are reduced, to enhance the segregation of the char and the unreacted biomass and to improve the heat transfer rate. Biomass fast pyrolysis experiments have been carried out for the first time in a Gas-Solid Vortex Reactor (GSVR) at 773 K, using softwood (pine) and hardwood (poplar) as feedstock. Char yields as low as 10 wt. % in the GSVR were comparable to those reported for the same feedstocks processed in conventional fluidized bed reactors. The yields of non-condensable gases in the range of 15–17 wt. % were significantly lower than those reported for other commonly used biomass fast pyrolysis reactors. Two-dimensional gas chromatography (GC × GC) revealed noticeable differences at the molecular level between the bio-oils from the GSVR and bio-oils from other reactors. The aromatics in the pine bio-oil consist almost entirely (85 wt. %) of guaiacols. For poplar bio-oils no predominant group of aromatics was found, but phenolics, syringols, and catechols were the most pronounced. The experimental results highlight the advantages of the GSVR for biomass pyrolysis, reaching stable operation in around 60 s, removing the formed char selectively during operation, and enabling fast entrainment of pyrolysis vapors. Results indicate a great potential for increasing yield and selectivity towards guaiacols in softwood (e.g., pine) bio-oil. Likewise, decreasing pyrolysis temperature could increase the yield of guaiacols and syringols in hardwood (e.g., poplar) bio-oil.
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  Corporate Author Thesis
  Publisher Place of Publication Editor
  Language Wos 000663091200002 Publication Date (down) 2021-04-16
  Series Editor Series Title Abbreviated Series Title
  Series Volume Series Issue Edition
  ISSN 0165-2370 ISBN Additional Links UA library record; WoS full record; WoS citing articles
  Impact Factor 3.471 Times cited Open Access OpenAccess
  Notes Approved Most recent IF: 3.471
  Call Number UA @ admin @ c:irua:178743 Serial 7562
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