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Author Schryvers, D.
Title (up) Experimental studies on precursor phenomena in displacive phase transformations Type P1 Proceeding
Year 1997 Publication Properties Of Complex Inorganic Solids Abbreviated Journal
Volume Issue Pages 321-332
Keywords P1 Proceeding; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos A1997BJ04L00041 Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0-306-45606-0 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 1 Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:104380 Serial 1142
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Author Jain, N.; Hao, Y.; Parekh, U.; Kaltenegger, M.; Pedrazo-Tardajos, A.; Lazzaroni, R.; Resel, R.; Geerts, Y.H.; Bals, S.; Van Aert, S.
Title (up) Exploring the effects of graphene and temperature in reducing electron beam damage: A TEM and electron diffraction-based quantitative study on Lead Phthalocyanine (PbPc) crystals Type A1 Journal article
Year 2023 Publication Micron Abbreviated Journal
Volume 169 Issue Pages 103444
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract High-resolution transmission electron microscopy (TEM) of organic crystals, such as Lead Phthalocyanine (PbPc), is very challenging since these materials are prone to electron beam damage leading to the breakdown of the crystal structure during investigation. Quantification of the damage is imperative to enable high-resolution imaging of PbPc crystals with minimum structural changes. In this work, we performed a detailed electron diffraction study to quantitatively measure degradation of PbPc crystals upon electron beam irradiation. Our study is based on the quantification of the fading intensity of the spots in the electron diffraction patterns. At various incident dose rates (e/Å2/s) and acceleration voltages, we experimentally extracted the decay rate (1/s), which directly correlates with the rate of beam damage. In this manner, a value for the critical dose (e/Å2) could be determined, which can be used as a measure to quantify beam damage. Using the same methodology, we explored the influence of cryogenic temperatures, graphene TEM substrates, and graphene encapsulation in prolonging the lifetime of the PbPc crystal structure during TEM investigation. The knowledge obtained by diffraction experiments is then translated to real space high-resolution TEM imaging of PbPc.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000965998800001 Publication Date 2023-03-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0968-4328 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.4 Times cited 1 Open Access OpenAccess
Notes This work is supported by FWO and FNRS within the 2Dto3D network of the EOS (Excellence of Science) program (grant number 30489208) and ERC-CoGREALNANO-815128 (to Prof. Dr. Sara Bals). N.J. would like to thank Dr. Kunal S. Mali and Dr. Da Wang for useful and interesting discussions on sample preparation procedures. Approved Most recent IF: 2.4; 2023 IF: 1.98
Call Number EMAT @ emat @c:irua:196069 Serial 7379
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Author Jin, L.; Batuk, M.; Kirschner, F.K.K.; Lang, F.; Blundell, S.J.; Hadermann, J.; Hayward, M.A.
Title (up) Exsolution of SrO during the Topochemical Conversion of LaSr3CoRuO8to the Oxyhydride LaSr3CoRuO4H4 Type A1 Journal article
Year 2019 Publication Inorganic chemistry Abbreviated Journal Inorg Chem
Volume 58 Issue 21 Pages 14863-14870
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Reaction of the n = 1 Ruddlesden-Popper oxide LaSr3CoRuO8 with CaH2 yields the oxyhydride phase LaSr3CoRuO4H4 via topochemical anion-exchange. Close inspection of X-ray and neutron powder diffraction data in combination with HAADF-STEM images reveals that nanoparticles of SrO are exsolved from the system during the reaction, with the change in cation stoichiometry accommodated by the inclusion of n > 1 (Co/Ru)nOn+1H2n ‘perovskite’ layers into the Ruddlesden-Popper stacking sequence. This novel pseudo-topochemical process offers a new route for the formation of n > 1 Ruddlesden-Popper structured materials. Magnetization data are consistent with a LaSr3Co1+Ru2+O4H4 (Co1+, d8, S = 1; Ru2+, d6, S = 0) oxidation/spin state combination. Neutron diffraction and μ+SR data show no evidence for long-range magnetic order down to 2 K, suggesting the diamagnetic Ru2+ centers impede the Co-Co magnetic exchange interactions.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000494894400062 Publication Date 2019-11-04
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 4.857 Times cited 1 Open Access
Notes We thank P. Manuel for assistance collecting the neutron powder diffraction data. We thank The Leverhulme Trust grant award RPG-2014-366 “Topochemical reduction of 4d and 5d transition metal oxides” for supporting this work. Experiments at the Diamond Light Source were performed as part of the Block Allocation Group award “Oxford Solid State Chemistry BAG to probe composition-structure-property relationships in solids” (EE13284). Investigation by TEM was supported through the FWO grant G035619N. Approved Most recent IF: 4.857
Call Number EMAT @ emat @c:irua:164625 Serial 5434
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Author Sankaran, K.J.; Deshmukh, S.; Korneychuk, S.; Yeh, C.-J.; Thomas, J.P.; Drijkoningen, S.; Pobedinskas, P.; Van Bael, M.K.; Verbeeck, J.; Leou, K.-C.; Leung, K.-T.; Roy, S.S.; Lin, I.-N.; Haenen, K.
Title (up) Fabrication, microstructure, and enhanced thermionic electron emission properties of vertically aligned nitrogen-doped nanocrystalline diamond nanorods Type A1 Journal article
Year 2018 Publication MRS communications Abbreviated Journal Mrs Commun
Volume 8 Issue 3 Pages 1311-1320
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Vertically aligned nitrogen-doped nanocrystalline diamond nanorods are fabricated from nitrogen-doped nanocrystalline diamond films using reactive ion etching in oxygen plasma. These nanorods show enhanced thermionic electron emission (TEE) characteristics, viz.. a high current density of 12.0 mA/cm(2) and a work function value of 4.5 eV with an applied voltage of 3 Vat 923 K. The enhanced TEE characteristics of these nanorods are ascribed to the induction of nanographitic phases at the grain boundaries and the field penetration effect through the local field enhancement from nanorods owing to a high aspect ratio and an excellent field enhancement factor.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000448887900089 Publication Date 2018-08-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2159-6859; 2159-6867 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.01 Times cited 1 Open Access
Notes The authors thank the financial support of the Research Foundation Flanders (FWO) via Research Grant 12I8416N and Research Project 1519817N, and the Methusalem “NANO” network. The Hercules Foundation Flanders is acknowledged for financial support of the Raman equipment. The Qu-Ant-EM microscope used for the TEM experiments was partly funded by the Hercules fund from the Flemish Government. S.K. and J.V. acknowledge funding from GOA project “Solarpaint” of the University of Antwerp. K.J. Sankaran and P. Pobedinskas are Postdoctoral Fellows of FWO. Approved Most recent IF: 3.01
Call Number UA @ admin @ c:irua:155521 Serial 5364
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Author Ludu, A.
Title (up) Fiber bundle description of flow and nonlinear hydrodynamics on circles Type A1 Journal article
Year 2008 Publication Journal of nonlinear mathematical physics Abbreviated Journal J Nonlinear Math Phy
Volume 15 Issue Pages 157-170
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We introduce a differential geometry description of the path lines, stream lines and particles contours in hydrodynamics. We present a generalized form of a Korteweg-de Vries type of equation for the exterior of a circle. Nonlinearities from the boundary conditions, surface tension and the Euler equations are taken into account, but the flow is considered inviscid and irrotational. For the circular case we describe the traveling waves shapes, solitons and the particles trajectories.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000263517200012 Publication Date 2008-09-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1402-9251;1776-0852; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 0.986 Times cited 1 Open Access
Notes Approved Most recent IF: 0.986; 2008 IF: 0.760
Call Number UA @ lucian @ c:irua:94603 Serial 1189
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Author Klimin, S.N.; Tempère, J.; Misko, V.R.; Wouters, M.
Title (up) Finite-temperature Wigner solid and other phases of ripplonic polarons on a helium film Type A1 Journal article
Year 2016 Publication European physical journal : B : condensed matter and complex systems Abbreviated Journal Eur Phys J B
Volume 89 Issue 89 Pages 172
Keywords A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT)
Abstract Electrons on liquid helium can form different phases depending on density, and temperature. Also the electron-ripplon coupling strength influences the phase diagram, through the formation of so-called “ripplonic polarons”, that change how electrons are localized, and that shifts the transition between the Wigner solid and the liquid phase. We use an all-coupling, finite-temperature variational method to study the formation of a ripplopolaron Wigner solid on a liquid helium film for different regimes of the electron-ripplon coupling strength. In addition to the three known phases of the ripplopolaron system (electron Wigner solid, polaron Wigner solid, and electron fluid), we define and identify a fourth distinct phase, the ripplopolaron liquid. We analyse the transitions between these four phases and calculate the corresponding phase diagrams. This reveals a reentrant melting of the electron solid as a function of temperature. The calculated regions of existence of the Wigner solid are in agreement with recent experimental data.
Address
Corporate Author Thesis
Publisher Place of Publication Berlin Editor
Language Wos 000391225200001 Publication Date 2016-07-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1434-6028 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.461 Times cited 1 Open Access
Notes ; We thank A.S. Mishchenko and D.G. Rees for valuable discussions. This research has been supported by the Flemish Research Foundation (FWO-Vl), Project Nos. G.0115.12N, G.0119.12N, G.0122.12N, G.0429.15N, by the Scientific Research Network of the Research Foundation-Flanders, WO.033.09N, and by the Research Fund of the University of Antwerp. ; Approved Most recent IF: 1.461
Call Number UA @ lucian @ c:irua:140351 Serial 4454
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Author Saniz, R.; Bekaert, J.; Partoens, B.; Lamoen, D.
Title (up) First-principles study of defects at Σ3 grain boundaries in CuGaSe2 Type A1 Journal article
Year 2021 Publication Solid State Communications Abbreviated Journal Solid State Commun
Volume Issue Pages 114263
Keywords A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT)
Abstract We present a first-principles computational study of cation–Se 3 (112) grain boundaries in CuGaSe. We discuss the structure of these grain boundaries, as well as the effect of native defects and Na impurities on their electronic properties. The formation energies show that the defects will tend to form preferentially at the grain boundaries, rather than in the grain interiors. We find that in Ga-rich growth conditions Cu vacancies as well as Ga at Cu and Cu at Ga antisites are mainly responsible for having the equilibrium Fermi level pinned toward the middle of the gap, resulting in carrier depletion. The Na at Cu impurity in its +1 charge state contributes to this. In Ga-poor growth conditions, on the other hand, the formation energies of Cu vacancies and Ga at Cu antisites are comparatively too high for any significant influence on carrier density or on the equilibrium Fermi level position. Thus, under these conditions, the Cu at Ga antisites give rise to a -type grain boundary. Also, their formation energy is lower than the formation energy of Na at Cu impurities. Thus, the latter will fail to act as a hole barrier preventing recombination at the grain boundary, in contrast to what occurs in CuInSe grain boundaries. We also discuss the effect of the defects on the electronic properties of bulk CuGaSe, which we assume reflect the properties of the grain interiors.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000652668500013 Publication Date 2021-03-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0038-1098 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.554 Times cited 1 Open Access OpenAccess
Notes Fwo; We acknowledge the financial support of FWO-Vlaanderen, Belgium through project G.0150.13. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by FWO-Vlaanderen and the Flemish Government-department EWI. Approved Most recent IF: 1.554
Call Number EMAT @ emat @c:irua:176544 Serial 6703
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Author Aierken, Y.; Leenaerts, O.; Peeters, F.M.
Title (up) First-principles study of the stability and edge stress of nitrogen-decorated graphene nanoribbons Type A1 Journal article
Year 2018 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 97 Issue 23 Pages 235436
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Edge functionalization of graphene nanoribbons with nitrogen atoms for various adatom configurations at armchair and zigzag edges are investigated. We provide comprehensive information on the electronic and magnetic properties and investigate the stability of the various systems. Two types of rippling of the nanoribbons, namely edge and bulk rippling depending on the sign of edge stress induced at the edge, are found. They are found to play the decisive role for the stability of the structures. We also propose a type of edge decoration in which every third nitrogen adatom at the zigzag edges is replaced by an oxygen atom. In this way, the electron count is compatible with a full aromatic structure, leading to additional stability and a disappearance of magnetism that is usually associated with zigzag nanoribbons.
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Corporate Author Thesis
Publisher American Physical Society Place of Publication New York, N.Y Editor
Language Wos 000436192300006 Publication Date 2018-06-25
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 1 Open Access
Notes ; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government – department EWI. ; Approved Most recent IF: 3.836
Call Number UA @ lucian @ c:irua:152478UA @ admin @ c:irua:152478 Serial 5104
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Author Conti, S.; Chaves, A.; Pandey, T.; Covaci, L.; Peeters, F.M.; Neilson, D.; Milošević, M.V.
Title (up) Flattening conduction and valence bands for interlayer excitons in a moire MoS₂/WSe₂ heterobilayer Type A1 Journal article
Year 2023 Publication Nanoscale Abbreviated Journal
Volume Issue Pages 1-11
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract We explore the flatness of conduction and valence bands of interlayer excitons in MoS2/WSe2 van der Waals heterobilayers, tuned by interlayer twist angle, pressure, and external electric field. We employ an efficient continuum model where the moire pattern from lattice mismatch and/or twisting is represented by an equivalent mesoscopic periodic potential. We demonstrate that the mismatch moire potential is too weak to produce significant flattening. Moreover, we draw attention to the fact that the quasi-particle effective masses around the Gamma-point and the band flattening are reduced with twisting. As an alternative approach, we show (i) that reducing the interlayer distance by uniform vertical pressure can significantly increase the effective mass of the moire hole, and (ii) that the moire depth and its band flattening effects are strongly enhanced by accessible electric gating fields perpendicular to the heterobilayer, with resulting electron and hole effective masses increased by more than an order of magnitude – leading to record-flat bands. These findings impose boundaries on the commonly generalized benefits of moire twistronics, while also revealing alternative feasible routes to achieve truly flat electron and hole bands to carry us to strongly correlated excitonic phenomena on demand.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001047512300001 Publication Date 2023-07-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2040-3364; 2040-3372 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.7 Times cited 1 Open Access Not_Open_Access: Available from 25.01.2024
Notes Approved Most recent IF: 6.7; 2023 IF: 7.367
Call Number UA @ admin @ c:irua:198290 Serial 8819
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Author Furugen, R.; Kanda, A.; Vodolazov, D.Y.; Baelus, B.J.; Ootuka, Y.; Peeters, F.
Title (up) Fluxoid state transitions in mesoscopic superconducting rings: effect of geometrical symmetry Type A1 Journal article
Year 2007 Publication Physica: C : superconductivity Abbreviated Journal Physica C
Volume 463 Issue Pages 251-253
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000250396000063 Publication Date 2007-05-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0921-4534; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.404 Times cited 1 Open Access
Notes Approved Most recent IF: 1.404; 2007 IF: 1.079
Call Number UA @ lucian @ c:irua:66682 Serial 1244
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Author Tinck, S.; Altamirano-Sánchez, E.; De Schepper, P.; Bogaerts, A.
Title (up) Formation of a nanoscale SiO2 capping layer on photoresist lines with an Ar/SiCl4/O2 inductively coupled plasma : a modeling investigation Type A1 Journal article
Year 2014 Publication Plasma processes and polymers Abbreviated Journal Plasma Process Polym
Volume 11 Issue 1 Pages 52-62
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract PECVD of a nanoscale SiO2 capping layer using low pressure SiCl4/O-2/Ar plasmas is numerically investigated. The purpose of this capping layer is to restore photoresist profiles with improved line edge roughness. A 2D plasma and Monte Carlo feature profile model are applied for this purpose. The deposited films are calculated for various operating conditions to obtain a layer with desired shape. An increase in pressure results in more isotropic deposition with a higher deposition rate, while a higher power creates a more anisotropic process. Dilution of the gas mixture with Ar does not result in an identical capping layer shape with a thickness linearly correlated to the dilution. Finally, a substrate bias seems to allow proper control of the vertical deposition rate versus sidewall deposition as desired.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000330588800006 Publication Date 2013-11-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1612-8850; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.846 Times cited 1 Open Access
Notes Approved Most recent IF: 2.846; 2014 IF: 2.453
Call Number UA @ lucian @ c:irua:115735 Serial 1256
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Author Thomé, T.; Colaux, J.L.; Colomer, J.-F.; Bertoni, G.; Terwagne, G.
Title (up) Formation of carbon nitride nanospheres by ion implantation Type A1 Journal article
Year 2007 Publication Materials chemistry and physics Abbreviated Journal Mater Chem Phys
Volume 103 Issue 2-3 Pages 290-294
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Carbon nitride nanospheres have been synthesized into copper by simultaneous high fluence (10(18) at. cm(-2)) implantations of C-12 and N-15 ions. The composition of the implanted region has been measured using C-12(d,p(0))C-13 and N-15(d,alpha(0))C-13 nuclear reactions induced by a 1.05 MeV deuteron beam. The C-12 and N-15 depth profiles are very close and the retained doses into copper are relatively high, which indicates that carbon and nitrogen diffusion processes are likely limited during implantation. High resolution transmission electron microscopy (HRTEM) observations and electron diffraction (ED) analyses have been carried out to determine the structure of the nanospheres formed during implantation. Some consist in small hollow amorphous nanocapsules with sizes ranging from 30 to 100 nm. Large gas bubbles with diameters up to 300 mn have also been observed in the copper matrix. Electron energy-loss spectroscopy (EELS) measurements performed on the small nanocapsules indicate that their shells are composed of carbon and nitrogen. (c) 2007 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Lausanne Editor
Language Wos 000247715300016 Publication Date 2007-02-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0254-0584; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.084 Times cited 1 Open Access
Notes Approved Most recent IF: 2.084; 2007 IF: 1.871
Call Number UA @ lucian @ c:irua:102670 Serial 1258
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Author Du, G.H.; Van Tendeloo, G.
Title (up) Formation of Mn304/C core-shell nanowires and a new MN-O phase by electron beam irradiation Type A1 Journal article
Year 2008 Publication Applied physics A : materials science & processing Abbreviated Journal Appl Phys A-Mater
Volume 91 Issue 3 Pages 393-395
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Heidelberg Editor
Language Wos 000255089300007 Publication Date 2008-03-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0947-8396;1432-0630; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.455 Times cited 1 Open Access
Notes Approved Most recent IF: 1.455; 2008 IF: 1.884
Call Number UA @ lucian @ c:irua:69128 Serial 1262
Permanent link to this record
 
 
Author Theuns, T.; Michel, K.H.
Title (up) Free energy and structural phase transitions in mixed crystals: a microscopic derivation Type A1 Journal article
Year 1992 Publication Zeitschrift für Physik: B Abbreviated Journal
Volume 86 Issue Pages 125-131
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos A1992GV45100019 Publication Date 2005-03-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0722-3277;1434-6036; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 1 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:44748 Serial 1276
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Author Canossa, S.; Wuttke, S.
Title (up) Functionalization chemistry of porous materials Type Editorial
Year 2020 Publication Advanced Functional Materials Abbreviated Journal Adv Funct Mater
Volume 30 Issue 41 Pages 2003875
Keywords Editorial; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000580514700004 Publication Date 2020-10-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1616-301x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 19 Times cited 1 Open Access OpenAccess
Notes ; ; Approved Most recent IF: 19; 2020 IF: 12.124
Call Number UA @ admin @ c:irua:173614 Serial 6524
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Author Kahraman, Z.; Yagmurcukardes, M.; Sahin, H.
Title (up) Functionalization of single-layer TaS₂ and formation of ultrathin Janus structures Type A1 Journal article
Year 2020 Publication Journal Of Materials Research Abbreviated Journal J Mater Res
Volume 35 Issue 11 Pages 1397-1406
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Ab initio calculations are performed to investigate the structural, vibrational, electronic, and piezoelectric properties of functionalized single layers of TaS2. We find that single-layer TaS2 is a suitable host material for functionalization via fluorination and hydrogenation. The one-side fluorinated (FTaS2) and hydrogenated (HTaS2) single layers display indirect gap semiconducting behavior in contrast to bare metallic TaS2. On the other hand, it is shown that as both surfaces of TaS2 are saturated anti-symmetrically, the formed Janus structure is a dynamically stable metallic single layer. In addition, it is revealed that out-of-plane piezoelectricity is created in all anti-symmetric structures. Furthermore, the Janus-type single-layer has the highest specific heat capacity to which longitudinal and transverse acoustical phonon modes have contribution at low temperatures. Our findings indicate that single-layer TaS2 is suitable for functionalization via H and F atoms that the formed, anti-symmetric structures display distinctive electronic, vibrational, and piezoelectric properties.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000540764300005 Publication Date 2020-04-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0884-2914 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.7 Times cited 1 Open Access
Notes ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. Acknowledges financial support from the TUBITAK under the project number 117F095. H.S. acknowledges support from Turkish Academy of Sciences under the GEBIP program. This work is supported by the Flemish Science Foundation (FWO-Vl) by a post-doctoral fellowship (M.Y.). ; Approved Most recent IF: 2.7; 2020 IF: 1.673
Call Number UA @ admin @ c:irua:170185 Serial 6525
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Author Engbarth, M.; Milošević, M.V.; Bending, S.J.; Nasirpouri, F.
Title (up) Geometry-guided flux behaviour in superconducting Pb microcrystals Type A1 Journal article
Year 2009 Publication Journal of physics : conference series Abbreviated Journal
Volume 150 Issue 5 Pages 052048
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Electrochemistry offers highly flexible routes to fabrication of a wide variety of mesostructures, including three-dimensional (3D) crystallites, thin films and nanowires. Using this method we have grown various 3D superconducting Pb mesostructures with vastly different morphologies. We present here results on a truncated(half)-icosahedron with a hexagonal base and a tripod structure with a triangular base. Using Hall probe magnetometry we have obtained magnetisation curves for these structures at several temperatures and see evidence of geometry-driven flux entry and exit as well as flux trapping caused by specific sample geometries. We also observe behaviour that we interpret in terms of the formation of giant vortices, bearing in mind that bulk Pb is a type-I superconducting material.
Address
Corporate Author Thesis
Publisher Place of Publication Bristol Editor
Language Wos Publication Date 2009-04-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1742-6588;1742-6596; ISBN Additional Links UA library record
Impact Factor Times cited 1 Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:106138 Serial 1332
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Author Amin-Ahmadi, B.; Aashuri, H.
Title (up) Globular structure of M2 high speed steel by thermomechanical treatment in the semisolid state Type A1 Journal article
Year 2010 Publication Steel research international Abbreviated Journal Steel Res Int
Volume 81 Issue 5 Pages 381-386
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The globular structure of M2 high speed steel in the rolled – annealed and as cast conditions was investigated in the semisolid state. Metallographic observations resulted in globular austenite particles that were surrounded by a liquid phase. Dissolution of various carbides in the austenite phase at semisolid temperatures led to grain boundary liquation and formation of near-spherical solid grains in a liquid matrix. Therefore, at the semisolid state, the solid particles were free from carbides. MC- type and M6C- type eutectic carbides re- precipitated at the grain boundaries during cooling of the samples from the semisolid temperature. The variation of shape factor versus holding time and holding temperature was examined. A transition value for shape factor changes in high speed steels was achieved. The growth rate constants of the Ostwald ripening and the coalescence mechanisms were calculated by using the experimentally determined rate constant. It was observed that less liquid droplets were enclosed inside the solid particles compared with non-ferrous alloys. Besides, it has been shown that at high solid fraction, the Ostwald ripening mechanism plays a prominent role in the coarsening phenomenon in comparison with the coalescence mechanism. Grains can rotate and arrange low misorientation with each other at high liquid contents, therefore low energetic grain boundaries form between these grains. These grain boundaries play an important role in the coalescence mechanism.
Address
Corporate Author Thesis
Publisher Verlag Stahleisen Place of Publication Düsseldorf Editor
Language Wos 000278292200007 Publication Date 2010-05-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1611-3683;1869-344X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.235 Times cited 1 Open Access
Notes Approved Most recent IF: 1.235; 2010 IF: 0.455
Call Number UA @ lucian @ c:irua:122047 Serial 1347
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Author Lamoen, D.; March, N.H.
Title (up) Gradient expansion and beyond for stress tensor and tangential pressure deficit through a planar liquid-vapour interface Type A1 Journal article
Year 2000 Publication Physics And Chemistry Of Liquids Abbreviated Journal Phys Chem Liq
Volume 38 Issue Pages 495-504
Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000087986300011 Publication Date 2007-07-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0031-9104;1029-0451; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.145 Times cited 1 Open Access
Notes Approved Most recent IF: 1.145; 2000 IF: 0.267
Call Number UA @ lucian @ c:irua:27831 Serial 1362
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Author Saniz, R.; Partoens, B.; Peeters, F.M.
Title (up) Green function approach to superconductivity in nanowires Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 85 Issue 14 Pages 144504-144504,7
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Superconductivity in nanowires made of weak coupling superconductor materials is investigated using a Green function approach. We show that these are multigap systems in which the ratio Delta(T)/k(B)T(c) is to a large extent similar to what is observed in some high-T-c two-gap systems, such as MgB2 and some of the Fe-based superconductors. On the other hand, because of confinement, the superfluid density has a temperature behavior of the form n(s)(T) = 1 – (T/T-c)(3) near T-c, thus deviating from the BCS behavior for bulk superconductors.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000302290700006 Publication Date 2012-04-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 1 Open Access
Notes ; This work was supported by FWO-Vl and the Belgian Science Policy (IAP). ; Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:97764 Serial 1381
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Author Castelano, L.K.; Hai, G.-Q.; Partoens, B.; Peeters, F.M.
Title (up) Ground state configurations of vertically coupled quantum rings Type A1 Journal article
Year 2007 Publication Physica status solidi: C: conferences and critical reviews Abbreviated Journal
Volume 4 Issue 2 Pages 560-562
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Berlin Editor
Language Wos 000245877200097 Publication Date 2007-02-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1610-1634;1610-1642; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 1 Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:69665 Serial 1386
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Author Vohra, A.; Khanam, A.; Slotte, J.; Makkonen, I.; Pourtois, G.; Porret, C.; Loo, R.; Vandervorst, W.
Title (up) Heavily phosphorus doped germanium : strong interaction of phosphorus with vacancies and impact of tin alloying on doping activation Type A1 Journal article
Year 2019 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 125 Issue 22 Pages 225703
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We examined the vacancy trapping proficiency of Sn and P atoms in germanium using positron annihilation spectroscopy measurements, sensitive to the open-volume defects. Epitaxial Ge1 xSnx films were grown by chemical vapor deposition with different P concentrations in the 3: 0 1019-1: 5 1020 cm 3 range. We corroborate our findings with first principles simulations. Codoping of Ge with a Sn concentration of up to 9% is not an efficient method to suppress the free vacancy concentration and the formation of larger phosphorus-vacancy complexes. Experimental results confirm an increase in the number of P atoms around the monovacancy with P-doping, leading to dopant deactivation in epitaxial germanium-tin layers with similar Sn content. Vice versa, no impact on the improvement of maximum achieved P activation in Ge with increasing Sn-doping has been observed. Theoretical calculations also confirm that Pn-V (vacancy) complexes are energetically more stable than the corresponding SnmPn-V and Snm-V defect structures with the same number of alien atoms (Sn or P) around the monovacancy. he strong attraction of vacancies to the phosphorus atoms remains the dominant dopant deactivation mechanism in Ge as well as in Ge1 xSnx. Published under license by AIP Publishing.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000471698600044 Publication Date 2019-06-10
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 2.068 Times cited 1 Open Access
Notes Approved Most recent IF: 2.068
Call Number UA @ admin @ c:irua:161333 Serial 6300
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Author Van Aelst, J.; Philippaerts, A.; Turner, S.; Van Tendeloo, G.; Jacobs, P.; Sels, B.
Title (up) Heterogeneous conjugation of vegetable oil with alkaline treated highly dispersed Ru/USY catalysts Type A1 Journal article
Year 2016 Publication Applied catalysis : A : general Abbreviated Journal Appl Catal A-Gen
Volume 526 Issue 526 Pages 172-182
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Heterogeneous metal catalysts enable the direct conjugation of linoleic acid tails in vegetable oil to their conjugated linoleic acid (CIA) isomers. CIA-enriched oils are useful as renewable feedstock for the chemical industry and as nutraceutical. Up to now, a solvent-free process for conjugated oils without significant formation of undesired hydrogenation products was not existing. This work shows the design of Ru/USY catalysts able to directly conjugate highly unsaturated vegetable oils such as safflower oil in absence of solvent and hydrogen. Key is fast molecular transport of the bulky reagent and reactive product triglycerides in the zeolite crystal. A two-step zeolite post-synthetic treatment (with NH4OH and acetate salt) was applied to create the necessary mesoporosity. More open zeolite structures allow for a faster conjugation reaction, while securing a fast removal of the reactive conjugated triglycerides, otherwise rapidly deactivating through fouling and pore blockage by polymers. The best Ru/USY catalyst in this contribution is capable of producing exceptionally high yields of conjugated oils, containing up to almost 30 wt% conjugated fatty acid tails in safflower oil, at an initial production rate of 328 g(CLA) mL(-1) h(-1) per gram metal catalyst. (C) 2016 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000384865600021 Publication Date 2016-09-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0926-860x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.339 Times cited 1 Open Access
Notes Approved Most recent IF: 4.339
Call Number UA @ lucian @ c:irua:137242 Serial 4383
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Author Carrasco, S.; Orcajo, G.; Martínez, F.; Imaz, I.; Kavak, S.; Arenas-Esteban, D.; Maspoch, D.; Bals, S.; Calleja, G.; Horcajada, P.
Title (up) Hf/porphyrin-based metal-organic framework PCN-224 for CO2 cycloaddition with epoxides Type A1 Journal article
Year 2023 Publication Materials Today Advances Abbreviated Journal
Volume 19 Issue Pages 100390
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Herein, we describe for the first time the synthesis of the highly porous Hf-tetracarboxylate porphyrin-based metal-organic framework (MOF) (Hf)PCN-224(M) (M = H2, Co2+). (Hf)PCN-224(H2) was easily and efficiently prepared following a simple microwave-assisted procedure with good yields (56–67%; space-time yields: 1100–1270 kg m−3·day−1), high crystallinity and phase purity by using trifluoromethanesulfonic acid and benzoic acid as modulators in less than 30 min. By simply introducing a preliminary step (10 min), 5,10,15,20-(tetra-4-carboxyphenyl)porphyrin linker (TCPP) was quantitatively metalated with Co2+ without additional purification and/or time consuming protection/deprotection steps to further obtain (Hf)PCN-224(Co). (Hf)PCN-224(Co) was then tested as catalyst in CO2 cycloaddition reaction with different epoxides to yield cyclic carbonates, showing the best catalytic performance described to date compared to other PCNs, under mild conditions (1 bar CO2, room temperature, 18–24 h). Twelve epoxides were tested, obtaining from moderate to excellent conversions (35–96%). Moreover, this reaction was gram scaled-up (x50) without significant loss of yield to cyclic carbonates. (Hf)PCN-224(Co) maintained its integrity and crystallinity even after 8 consecutive runs, and poisoning was efficiently reverted by a simple thermal treatment (175 °C, 6 h), fully recovering the initial catalytic activity.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001025764000001 Publication Date 2023-06-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2590-0498 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 10 Times cited 1 Open Access OpenAccess
Notes S.C. acknowledges the European Union's Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie (MSCA-COFUND) grant agreement No 754382 (GOT Energy Talent). S.C. and P.H. acknowledge “Comunidad de Madrid” and European Regional Development Fund-FEDER 2014-2020-OE REACT-UE 1 for their financial support to VIRMOF-CM project associated to R&D projects in response to COVID-19. The authors acknowledge H2020-MSCA-ITN-2019 HeatNMof (ref. 860942), the M-ERA-NET C-MOF-cell (grant PCI2020-111998 funded by MCIN/AEI /10.13039/501100011033 and European Union NextGenerationEU/PRTR) project, and Retos Investigación MOFSEIDON (grant PID2019-104228RB-I00 funded by MCIN/AEI/10.13039/501100011033) project. This work has been also supported by the Regional Government of Madrid (Project ACES2030-CM, S2018/EMT-4319) and the Universidad Rey Juan Carlos IMPULSO Project (grant MATER M − 3000). S.K acknowledges the Flemish Fund for Scientific Research (FWO Vlaanderen) through a PhD research grant (1181122 N). Approved Most recent IF: 10; 2023 IF: NA
Call Number EMAT @ emat @c:irua:197198 Serial 8800
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Author Huygh, S.; Bogaerts, A.; Bal, K.M.; Neyts, E.C.
Title (up) High Coke Resistance of a TiO2Anatase (001) Catalyst Surface during Dry Reforming of Methane Type A1 Journal Article
Year 2018 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
Volume 122 Issue 17 Pages 9389-9396
Keywords A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Abstract The resistance of a TiO2 anatase (001) surface to coke formation was studied in the context of dry reforming of methane using density functional theory (DFT) calculations. As carbon atoms act as precursors for coke formation, the resistance to coke formation can be measured by the carbon coverage of the surface. This is related to the stability of different CHx (x = 0−3) species and their rate of hydrogenation and dehydrogenation on the TiO2 surface. Therefore, we studied the reaction mechanisms and their corresponding rates as a function of the temperature for the dehydrogenation of the species on the surface. We found that the stabilities of C and CH are significantly lower than those of CH3 and CH2. The hydrogenation rates of the different species are significantly higher than the dehydrogenation rates in a temperature range of 300−1000 K. Furthermore, we found that dehydrogenation of CH3, CH2, and CH will only occur at appreciable rates starting from 600, 900, and 900 K, respectively. On the basis of these results, it is clear that the anatase (001) surface has a high coke resistance, and it is thus not likely that the surface will become poisoned by coke during dry reforming of methane. As the rate limiting step in dry reforming is the dissociative adsorption of CH4, we studied an alternative approach to thermal catalysis. We found that the temperature threshold for dry reforming is at least 700 K. This threshold temperature may be lowered by the use of plasma-catalysis, where the appreciable rates of adsorption of plasma-generated CHx radicals result in bypassing the rate limiting step of the reaction.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000431723700014 Publication Date 2018-05-03
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 4.536 Times cited 1 Open Access OpenAccess
Notes Federaal Wetenschapsbeleid, IAP/7 ; Fonds Wetenschappelijk Onderzoek, G.0217.14N ; Onderzoeksfonds, Universiteit Antwerpen, 32249 ; Approved Most recent IF: 4.536
Call Number PLASMANT @ plasmant @c:irua:151529c:irua:152816 Serial 5000
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Author Pennycook, T.J.; Martinez, G.T.; Nellist, P.D.; Meyer, J.C.
Title (up) High dose efficiency atomic resolution imaging via electron ptychography Type A1 Journal article
Year 2019 Publication Ultramicroscopy Abbreviated Journal Ultramicroscopy
Volume 196 Issue 196 Pages 131-135
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Radiation damage places a fundamental limitation on the ability of microscopy to resolve many types of materials at high resolution. Here we evaluate the dose efficiency of phase contrast imaging with electron ptychography. The method is found to be far more resilient to temporal incoherence than conventional and spherical aberration optimized phase contrast imaging, resulting in significantly greater clarity at a given dose. This robustness is explained by the presence of achromatic lines in the four dimensional ptychographic dataset.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000451180800018 Publication Date 2018-10-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0304-3991 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.843 Times cited 1 Open Access
Notes Approved Most recent IF: 2.843
Call Number UA @ admin @ c:irua:165939 Serial 6301
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Author Nogaret, A.; Samardak, A.; Peeters, F.
Title (up) High harmonic generation from spin resonance fluorescence Type A1 Journal article
Year 2008 Publication Physica. E: Low-dimensional systems and nanostructures Abbreviated Journal Physica E
Volume 40 Issue 5 Pages 1223-1225
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher North-Holland Place of Publication Amsterdam Editor
Language Wos 000254646400085 Publication Date 2007-09-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1386-9477; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.221 Times cited 1 Open Access
Notes Approved Most recent IF: 2.221; 2008 IF: 1.230
Call Number UA @ lucian @ c:irua:69625 Serial 1434
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Author Leys, F.E.; March, N.H.; Lamoen, D.
Title (up) High pressure limiting forms of the zero-temperature equations of state of Ta and Pu from relativistic Thomas-Fermi theory Type A1 Journal article
Year 2003 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 67 Issue Pages 064109
Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000181501100021 Publication Date 2003-03-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 1 Open Access
Notes Approved Most recent IF: 3.836; 2003 IF: NA
Call Number UA @ lucian @ c:irua:45628 Serial 1439
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Author Choisez, L.; Ding, L.; Marteleur, M.; Idrissi, H.; Pardoen, T.; Jacques, P.J.
Title (up) High temperature rise dominated cracking mechanisms in ultra-ductile and tough titanium alloy Type A1 Journal article
Year 2020 Publication Nature Communications Abbreviated Journal Nat Commun
Volume 11 Issue 1 Pages 2110
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Extensive use of titanium alloys is partly hindered by a lack of ductility, strain hardening, and fracture toughness. Recently, several beta -metastable titanium alloys were designed to simultaneously activate both transformation-induced plasticity and twinning-induced plasticity effects, resulting in significant improvements to their strain hardening capacity and resistance to plastic localization. Here, we report an ultra-large fracture resistance in a Ti-12Mo alloy (wt.%), that results from a high resistance to damage nucleation, with an unexpected fracture phenomenology under quasi-static loading. Necking develops at a large uniform true strain of 0.3 while fracture initiates at a true fracture strain of 1.0 by intense through-thickness shear within a thin localized shear band. Transmission electron microscopy reveals that dynamic recrystallization occurs in this band, while local partial melting is observed on the fracture surface. Shear band temperatures of 1250-2450 degrees C are estimated by the fusible coating method. The reported high ductility combined to the unconventional fracture process opens alternative avenues toward Ti alloys toughening. Specific titanium alloys combine transformation-induced plasticity and twinning-induced plasticity for improved work hardening. Here, the authors show that these alloys also have an ultra-large fracture resistance and an unexpected fracture mechanism via dynamic recrystallization and local melting in a deformation band.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000558816700010 Publication Date 2020-04-30
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 16.6 Times cited 1 Open Access OpenAccess
Notes ; The Fonds National de Recherche Scientifique FNRS is gratefully acknowledged for the grant no. T.0127.19, the research grant of L.C. and the research mandate of H.I. The authors are thankful to J. Adrien and E. Maire for their help with the X-ray tomography analysis, to J.D. Embury for the fruitful discussions and to F. Prima for provisioning the material. ; Approved Most recent IF: 16.6; 2020 IF: 12.124
Call Number UA @ admin @ c:irua:171318 Serial 6536
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Author Pandey, T.; Peeters, F.M.; Milošević, M.V.
Title (up) High thermoelectric figure of merit in p-type Mg₃Si₂Te₆: role of multi-valley bands and high anharmonicity Type A1 Journal article
Year 2023 Publication Journal of materials chemistry C : materials for optical and electronic devices Abbreviated Journal
Volume 11 Issue 33 Pages 11185-11194
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Silicon-based materials are attractive for thermoelectric applications due to their thermal stability, chemical inertness, and natural abundance of silicon. Here, using a combination of first-principles and Boltzmann transport calculations we report the thermoelectric properties of the recently synthesized compound Mg3Si2Te6. Our analysis reveals that Mg3Si2Te6 is a direct bandgap semiconductor with a bandgap of 1.6 eV. The combination of heavy and light valence bands, along with a high valley degeneracy, results in a large power factor under p-type doping. We also find that Mg is weakly bonded both within and between the layers, leading to low phonon group velocities. The vibrations of the Mg atoms are localized and make a significant contribution to phonon-phonon scattering. This high anharmonicity, coupled with low phonon group velocity, results in a low lattice thermal conductivity of & kappa;(l) = 0.5 W m(-1) K-1 at room temperature, along the cross-plane direction. Combining excellent electronic transport properties and low & kappa;(l), p-type Mg3Si2Te6 achieves figure-of-merit (zT) values greater than 1 at temperatures above 600 K. Specifically, a zT of 2.0 is found at 900 K along the cross-plane direction. Our findings highlight the importance of structural complexity and chemical bonding in electronic and phonon transport, providing guiding insights for further design of Si-based thermoelectrics.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001041124900001 Publication Date 2023-07-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2050-7526; 2050-7534 ISBN Additional Links UA library record; WoS full record
Impact Factor 6.4 Times cited 1 Open Access Not_Open_Access
Notes Approved Most recent IF: 6.4; 2023 IF: 5.256
Call Number UA @ admin @ c:irua:198296 Serial 8821
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