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Author (down) Sasaki, S.; Giri, S.; Cassidy, S.J.; Dey, S.; Batuk, M.; Vandemeulebroucke, D.; Cibin, G.; Smith, R.I.; Holdship, P.; Grey, C.P.; Hadermann, J.; Clarke, S.J.
Title Anion redox as a means to derive layered manganese oxychalcogenides with exotic intergrowth structures Type A1 Journal article
Year 2023 Publication Nature communications Abbreviated Journal
Volume 14 Issue 1 Pages 2917-11
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Topochemistry enables step-by-step conversions of solid-state materials often leading to metastable structures that retain initial structural motifs. Recent advances in this field revealed many examples where relatively bulky anionic constituents were actively involved in redox reactions during (de)intercalation processes. Such reactions are often accompanied by anion-anion bond formation, which heralds possibilities to design novel structure types disparate from known precursors, in a controlled manner. Here we present the multistep conversion of layered oxychalcogenides Sr(2)MnO(2)Cu(1.5)Ch(2) (Ch=S, Se) into Cu-deintercalated phases where antifluorite type [Cu(1.5)Ch(2)](2.5-) slabs collapsed into two-dimensional arrays of chalcogen dimers. The collapse of the chalcogenide layers on deintercalation led to various stacking types of Sr(2)MnO(2)Ch(2) slabs, which formed polychalcogenide structures unattainable by conventional high-temperature syntheses. Anion-redox topochemistry is demonstrated to be of interest not only for electrochemical applications but also as a means to design complex layered architectures. Low temperature chemical transformations of solids using high-energy intermediates have enabled the synthesis of a new series of layered oxide chalcogenide containing oxidised chalcogenide dimers promising a new range of solids.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001024186000011 Publication Date 2023-05-22
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 Open Access OpenAccess
Notes Approved Most recent IF: 16.6; 2023 IF: 12.124
Call Number UA @ admin @ c:irua:199281 Serial 8832
Permanent link to this record
 
 
Author (down) Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.; Volety, K.; Huyberechts, G.; Paul, J.
Title High throughput first-principles calculations of bixbyite oxides for TCO applications Type A1 Journal article
Year 2014 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 16 Issue 33 Pages 17724-17733
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract We present a high-throughput computing scheme based on density functional theory (DFT) to generate a class of oxides and screen them with the aim of identifying those that might be electronically appropriate for transparent conducting oxide (TCO) applications. The screening criteria used are a minimum band gap to ensure sufficient transparency, a band edge alignment consistent with easy n- or p-type dopability, and a minimum thermodynamic phase stability to be experimentally synthesizable. Following this scheme we screened 23 binary and 1518 ternary bixbyite oxides in order to identify promising candidates, which can then be a subject of an in-depth study. The results for the known TCOs are in good agreement with the reported data in the literature. We suggest a list of several new potential TCOs, including both n- and p-type compounds.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000341064800041 Publication Date 2014-07-07
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 23 Open Access
Notes ; We gratefully acknowledge financial support from the IWT-Vlaanderen through the ISIMADE project (IWT-n 080023), the FWO-Vlaanderen through project G.0150.13 and a GOA fund from the University of Antwerp. This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center VSC, which is funded by the Hercules foundation and the Flemish Government (EWI Department). ; Approved Most recent IF: 4.123; 2014 IF: 4.493
Call Number UA @ lucian @ c:irua:118263 Serial 1469
Permanent link to this record
 
 
Author (down) Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.
Title Ab initio study of shallow acceptors in bixbyite V2O3 Type A1 Journal article
Year 2015 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 117 Issue 117 Pages 015703
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract We present the results of our study on p-type dopability of bixbyite V2O3 using the Heyd, Scuseria, and Ernzerhof hybrid functional (HSE06) within the density functional theory (DFT) formalism. We study vanadium and oxygen vacancies as intrinsic defects and substitutional Mg, Sc, and Y as extrinsic defects. We find that Mg substituting V acts as a shallow acceptor, and that oxygen vacancies are electrically neutral. Hence, we predict Mg-doped V2O3 to be a p-type conductor. Our results also show that vanadium vacancies are relatively shallow, with a binding energy of 0.14 eV, so that they might also lead to p-type conductivity.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000347958600067 Publication Date 2015-01-05
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 3 Open Access
Notes FWO G015013; Hercules Approved Most recent IF: 2.068; 2015 IF: 2.183
Call Number c:irua:122728 Serial 35
Permanent link to this record
 
 
Author (down) Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.
Title Easily doped p-type, low hole effective mass, transparent oxides Type A1 Journal article
Year 2016 Publication Scientific reports Abbreviated Journal Sci Rep-Uk
Volume 6 Issue 6 Pages 20446
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract Fulfillment of the promise of transparent electronics has been hindered until now largely by the lack of semiconductors that can be doped p-type in a stable way, and that at the same time present high hole mobility and are highly transparent in the visible spectrum. Here, a high-throughput study based on first-principles methods reveals four oxides, namely X2SeO2, with X = La, Pr, Nd, and Gd, which are unique in that they exhibit excellent characteristics for transparent electronic device applications – i.e., a direct band gap larger than 3.1 eV, an average hole effective mass below the electron rest mass, and good p-type dopability. Furthermore, for La2SeO2 it is explicitly shown that Na impurities substituting La are shallow acceptors in moderate to strong anion-rich growth conditions, with low formation energy, and that they will not be compensated by anion vacancies VO or VSe.
Address EMAT, Departement Fysica, Universiteit Antwerpen, Groenenborgerlaan 171, B-2020 Antwerpen, Belgium
Corporate Author Thesis
Publisher Place of Publication Editor
Language English Wos 000369568900001 Publication Date 2016-02-08
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 55 Open Access
Notes We acknowledge the financial support of FWO-Vlaanderen through project G.0150.13 and of a GOA fund from the University of Antwerp. 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 the Hercules Foundation and the Flemish Government–department EWI. Approved Most recent IF: 4.259
Call Number c:irua:131611 Serial 4036
Permanent link to this record
 
 
Author (down) Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.
Title First-principles study of the optoelectronic properties and photovoltaic absorber layer efficiency of Cu-based chalcogenides Type A1 Journal article
Year 2016 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 120 Issue 120 Pages 085707
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract Cu-based chalcogenides are promising materials for thin-film solar cells with more than 20% measured

cell efficiency. Using first-principles calculations based on density functional theory, the

optoelectronic properties of a group of Cu-based chalcogenides Cu2-II-IV-VI4 is studied. They are

then screened with the aim of identifying potential absorber materials for photovoltaic applications.

The spectroscopic limited maximum efficiency (SLME) introduced by Yu and Zunger [Phys. Rev.

Lett. 108, 068701 (2012)] is used as a metric for the screening. After constructing the currentvoltage

curve, the SLME is calculated from the maximum power output. The role of the nature of

the band gap, direct or indirect, and also of the absorptivity of the studied materials on the maximum

theoretical power conversion efficiency is studied. Our results show that Cu2II-GeSe4 with

II¼ Cd and Hg, and Cu2-II-SnS4 with II ¼ Cd, Hg, and Zn have a higher theoretical efficiency

compared with the materials currently used as absorber layer.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000383913400074 Publication Date 2016-08-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.068 Times cited 29 Open Access
Notes We acknowledge the financial support from the FWO-Vlaanderen through project G.0150.13N and a GOA fund from the University of Antwerp. 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), bothfunded by the FWO-Vlaanderen and the Flemish Government–department EWI. Approved Most recent IF: 2.068
Call Number c:irua:135089 Serial 4113
Permanent link to this record
 
 
Author (down) Sarmadian, N.; Saniz, R.; Lamoen, D.; Partoens, B.
Title Influence of Al concentration on the optoelectronic properties of Al-doped MgO Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 86 Issue 20 Pages 205129-5
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract We use density functional theory within the local density approximation to investigate the structural, electronic, and optical properties of Al-doped MgO. The concentrations considered range from 6% to 56%. In the latter case, we also compare the optical properties of the amorphous and crystalline phases. We find that, overall, the electronic properties of the crystalline phases change qualitatively little with Al concentration. On the other hand, the changes in the electronic structure in the amorphous phase are more important, most notably because of deep impurity levels in the band gap that are absent in the crystalline phase. This leads to observable effects in, e.g., the optical absorption edge and in the refractive index. Thus, the latter can be used to characterize the crystalline to amorphous transition with Al doping level.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000311605000003 Publication Date 2012-11-28
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 5 Open Access
Notes Iwt; Fwo Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:105137 Serial 1612
Permanent link to this record
 
 
Author (down) Sarmadian, N.
Title Identification of thin-film photovoltaic cell materials based on high-throughput first-principles calculations Type Doctoral thesis
Year 2015 Publication Abbreviated Journal
Volume Issue Pages
Keywords Doctoral thesis; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Antwerpen Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:126078 Serial 1551
Permanent link to this record
 
 
Author (down) Sarikurt, S.; Kocabas, T.; Sevik, C.
Title High-throughput computational screening of 2D materials for thermoelectrics Type A1 Journal article
Year 2020 Publication Journal Of Materials Chemistry A Abbreviated Journal J Mater Chem A
Volume 8 Issue 37 Pages 19674-19683
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract High-performance thermoelectric materials are critical in recuperating the thermal losses in various machinery and promising in renewable energy applications. In this respect, the search for novel thermoelectric materials has attracted considerable attention. In particular, low dimensional materials have been proposed as potential candidates due to their unique and controllable thermal and electronic transport properties. The considerable potential of several two-dimensional materials as thermoelectric devices has already been uncovered and many new candidates that merit further research have been suggested. In this regard, we comprehensively investigate the thermoelectric coefficients and electronic fitness function (EFF) of a large family of structurally isotropic and anisotropic two-dimensional layered materials using density functional theory combined with semi-classical Boltzmann transport theory. With this high-throughput screening, we bring to light additional 2D crystals that haven't been previously classified as favorable TE materials. We predict that Pb2Se2, GeS2, As-2, NiS2, Hf2O6, Zr2O6, AsBrS, ISbTe, ISbSe, AsISe, and AsITe are promising isotropic thermoelectric materials due to their considerably high EFF values. In addition to these materials, Hf2Br4, Zr2Br4, Hf2Cl4, Zr2Cl4, Hf2O6, Zr(2)O(6)and Os(2)O(4)exhibit strong anisotropy and possess prominently high EFF values.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000573889000046 Publication Date 2020-08-31
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2050-7488; 2050-7496 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 11.9 Times cited Open Access
Notes Approved Most recent IF: 11.9; 2020 IF: 8.867
Call Number UA @ admin @ c:irua:193778 Serial 8039
Permanent link to this record
 
 
Author (down) Sarikurt, S.; Çakir, D.; Keceli, M.; Sevik, C.
Title The influence of surface functionalization on thermal transport and thermoelectric properties of MXene monolayers Type A1 Journal article
Year 2018 Publication Nanoscale Abbreviated Journal
Volume 10 Issue 18 Pages 8859-8868
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract The newest members of a two-dimensional material family, involving transition metal carbides and nitrides (called MXenes), have garnered increasing attention due to their tunable electronic and thermal properties depending on the chemical composition and functionalization. This flexibility can be exploited to fabricate efficient electrochemical energy storage (batteries) and energy conversion (thermoelectric) devices. In this study, we calculated the Seebeck coefficients and lattice thermal conductivity values of oxygen terminated M2CO2 (where M = Ti, Zr, Hf, Sc) monolayer MXene crystals in two different functionalization configurations (model-II (MD-II) and model-III (MD-III)), using density functional theory and Boltzmann transport theory. We estimated the thermoelectric figure-of-merit, zT, of these materials by two different approaches, as well. First of all, we found that the structural model (i.e. adsorption site of oxygen atom on the surface of MXene) has a paramount impact on the electronic and thermoelectric properties of MXene crystals, which can be exploited to engineer the thermoelectric properties of these materials. The lattice thermal conductivity kappa(l), Seebeck coefficient and zT values may vary by 40% depending on the structural model. The MD-III configuration always has the larger band gap, Seebeck coefficient and zT, and smaller kappa(l) as compared to the MD-II structure due to a larger band gap, highly flat valence band and reduced crystal symmetry in the former. The MD-III configuration of Ti2CO2 and Zr2CO2 has the lowest kappa(l) as compared to the same configuration of Hf2CO2 and Sc2CO2. Among all the considered structures, the MD-II configuration of Hf2CO2 has the highest kappa(l), and Ti2CO2 and Zr2CO2 in the MD-III configuration have the lowest kappa(l). For instance, while the band gap of the MD-II configuration of Ti2CO2 is 0.26 eV, it becomes 0.69 eV in MD-III. The zT(max) value may reach up to 1.1 depending on the structural model of MXene.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000432096400055 Publication Date 2018-04-06
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 Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:193788 Serial 8654
Permanent link to this record
 
 
Author (down) Sargin, G.O.; Sarikurt, S.; Sevincli, H.; Sevik, C.
Title The peculiar potential of transition metal dichalcogenides for thermoelectric applications : a perspective on future computational research Type A1 Journal article
Year 2023 Publication Journal of applied physics Abbreviated Journal
Volume 133 Issue 15 Pages 150902-150937
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The peculiar potential transition metal dichalcogenides in regard to sensor and device applications have been exhibited by both experimental and theoretical studies. The use of these materials, thermodynamically stable even at elevated temperatures, particularly in nano- and optoelectronic technology, is about to come true. On the other hand, the distinct electronic and thermal transport properties possessing unique coherency, which may result in higher thermoelectric efficiency, have also been reported. However, exploiting this potential in terms of power generation and cooling applications requires a deeper understanding of these materials in this regard. This perspective study, concentrated with this intention, summarizes thermoelectric research based on transition metal dichalcogenides from a broad perspective and also provides a general evaluation of future theoretical investigations inevitable to shed more light on the physics of electronic and thermal transport in these materials and to lead future experimental research.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001079329000001 Publication Date 2023-04-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.2 Times cited Open Access
Notes Approved Most recent IF: 3.2; 2023 IF: 2.068
Call Number UA @ admin @ c:irua:200351 Serial 9105
Permanent link to this record
 
 
Author (down) Saraiva, M.; Georgieva, V.; Mahieu, S.; van Aeken, K.; Bogaerts, A.; Depla, D.
Title Compositional effects on the growth of Mg(M)O films Type A1 Journal article
Year 2010 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 107 Issue 3 Pages 034902,1-034902,10
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The influence of the composition on the crystallographic properties of deposited Mg(M)O (with M=Al, Cr, Ti, Y, and Zr) films is studied. For a flexible control of the composition, dual reactive magnetron sputtering was used as deposition technique. Two different approaches to predict the composition are discussed. The first is an experimental way based on the simple relationship between the deposition rate and the target-substrate distance. The second is a route using a Monte Carlo based particle trajectory code. Both methods require a minimal experimental input and enable the user to quickly predict the composition of complex thin films. Good control and flexibility allow us to study the compositional effects on the growth of Mg(M)O films. Pure MgO thin films were grown with a (111) preferential out-of-plane orientation. When adding M to MgO, two trends were noticed. The first trend is a change in the MgO lattice parameters compared to pure MgO. The second tendency is a decrease in the crystallinity of the MgO phase. The experimentally determined crystallographic properties are shown to be in correspondence with the predicted properties from molecular dynamics simulations.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000274517300116 Publication Date 2010-02-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.068 Times cited Open Access
Notes Approved Most recent IF: 2.068; 2010 IF: 2.079
Call Number UA @ lucian @ c:irua:80346 Serial 447
Permanent link to this record
 
 
Author (down) Saraiva, M.; Chen, H.; Leroy, W.P.; Mahieu, S.; Jehanathan, N.; Lebedev, O.; Georgieva, V.; Persoons, R.; Depla, D.
Title Influence of Al content on the properties of MgO grown by reactive magnetron sputtering Type A1 Journal article
Year 2009 Publication Plasma processes and polymers Abbreviated Journal Plasma Process Polym
Volume 6 Issue S:1 Pages S751-S754
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In the present work, reactive magnetron sputtering in DC mode was used to grow complex oxide thin films, starting from two separate pure metal targets. A series of coatings was produced with a stoichiometry of the film ranging from MgO, over MgxAlyOz to Al2O3. The surface energy, crystallinity, hardness, refractive index, and surface roughness were investigated. A relationship between all properties studied and the Mg content of the samples was found. A critical compositional region for the Mg-Al-O system where all properties exhibit a change was noticed.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000272302900144 Publication Date 2009-09-08
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 13 Open Access
Notes Iwt Approved Most recent IF: 2.846; 2009 IF: 4.037
Call Number UA @ lucian @ c:irua:79363 Serial 1613
Permanent link to this record
 
 
Author (down) Sar, H.; Ozden, A.; Demiroglu, I.; Sevik, C.; Perkgoz, N.K.; Ay, F.
Title Long-Term Stability Control of CVD-Grown Monolayer MoS2 Type A1 Journal article
Year 2019 Publication Physica status solidi: rapid research letters Abbreviated Journal
Volume 13 Issue 7 Pages 1800687
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The structural stability of 2D transition metal dichalcogenide (TMD) formations is of particular importance for their reliable device performance in nano-electronics and opto-electronics. Recent observations show that the CVD-grown TMD monolayers are likely to encounter stability problems such as cracking or fracturing when they are kept under ambient conditions. Here, two different growth configurations are investigated and a favorable growth geometry is proposed, which also sheds light onto the growth mechanism and provides a solution for the stability and fracture formation issues for TMDs specifically for MoS2 monolayers. It is shown that 18 months naturally and thermally aged MoS2 monolayer flakes grown using specifically developed conditions, retain their stability. To understand the mechanism of the structural deterioration, two possible effective mechanisms, S vacancy defects and growth-induced tensile stress, are assessed by the first principle calculations where the role of S vacancy defects in obtaining oxidation resistant MoS2 monolayer flakes is revealed to be rather more critical. Hence, these simulations, time-dependent observations and thermal aging experiments show that durability and stability of 2D MoS2 flakes can be controlled by CVD growth configuration.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000477671800009 Publication Date 2019-03-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1862-6254 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:193784 Serial 8184
Permanent link to this record
 
 
Author (down) Saqlain, M.A.; Hussain, A.; Siddiq, D.M.; Leenaerts, O.; Leitão, A.A.
Title DFT Study of Synergistic Catalysis of the Water-Gas-Shift Reaction on Cu-Au Bimetallic Surfaces Type A1 Journal article
Year 2016 Publication ChemCatChem Abbreviated Journal Chemcatchem
Volume 8 Issue 8 Pages 1208-1217
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The water-gas-shift reaction (WGSR) is an important industrial process that can be significantly enhanced at suitable catalyst surfaces. In this work, we investigate the catalytic behavior of metallic Cu(1 0 0) and bimetallic Cu–Au(1 0 0) surfaces. With density functional theory calculations, the variation in the Gibbs free energy (ΔG°), the activation barriers, and the rate constants for the WGSR are calculated. The variation in ΔG° for water dissociation shows that the process is spontaneous up to 520 K on the bimetallic surface and up to 229 K on the Cu(1 0 0) surface. The calculated rate constants for the process also show that the bimetallic surface is much more reactive than the Cu(1 0 0) surface. The calculated pressure–temperature phase diagram for water dissociation shows that the partial pressure of H2O required for water dissociation on the bimetallic surface is substantially lower than that on the Cu(1 0 0) surface at all the studied temperatures. Additionally, the calculations demonstrate that the kinetics of the water-gas-shift reaction is dominated by redox processes on both the surfaces.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000373074900026 Publication Date 2016-02-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1867-3880 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.803 Times cited 8 Open Access
Notes ; The authors would like to thank the Brazilian agencies CNPq, CAPES, FAPEMIG (CEX-PPM-00262/13), and TWAS for financial support and CENAPAD-SP for computational facilities. M.A. Saqlain pays special thanks to all the members of GFQSI for making his stay in Brazil memorable. ; Approved Most recent IF: 4.803
Call Number c:irua:133236 Serial 4070
Permanent link to this record
 
 
Author (down) Sanz-Ortiz, M.N.; Sentosun, K.; Bals, S.; Liz-Marzan, L.M.
Title Templated Growth of Surface Enhanced Raman Scattering -Active Branched Au Nanoparticles within Radial Mesoporous Silica Shells Type A1 Journal article
Year 2015 Publication ACS nano Abbreviated Journal Acs Nano
Volume 9 Issue 9 Pages 10489-10497
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Noble metal nanoparticles are widely used as probes or substrates for surface-enhanced Raman scattering (SERS), due to their characteristic plasmon resonances in the visible and NIR spectral ranges. Aiming at obtaining a versatile system with high SERS performance we developed the synthesis of quasi-monodisperse, non-aggregated gold nanoparticles protected by radial mesoporous silica shells. The radial channels of such shells were used as templates for the growth of gold tips branching from the cores, thereby improving the plasmonic performance of the particles while favoring the localization of analyte molecules at high electric field regions: close to the tips, inside the pores. The method, which allows control over tip length, was successfully applied to various gold nanoparticle shapes, leading to materials with highly efficient SERS performance. The obtained nanoparticles are stable in ethanol and water upon thermal consolidation and can be safely stored as a powder.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language English Wos 000363915300105 Publication Date 2015-09-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1936-0851;1936-086X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 13.942 Times cited 110 Open Access OpenAccess
Notes This work has been funded by the European Research Council (ERC Advanced Grant 267867 Plasmaquo and Starting Grant Colouratom). The research leading to these results has received funding from the European Union's Seventh Framework Programme (FP7/2007-2013 under grant agreement no. 312184, SACS). Help from Mert Kurttepeli is acknowledged. Pentatwinned nanorods and nanotriangles were synthesized by L. Scarabelli.; ECAS_Sara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); Approved Most recent IF: 13.942; 2015 IF: 12.881
Call Number c:irua:129194 Serial 3947
Permanent link to this record
 
 
Author (down) Santos-Castro, G.; Pandey, T.; Bruno, C.H.V.; Santos Caetano, E.W.; Milošević, M.V.; Chaves, A.; Freire, V.N.
Title Silicon and germanium adamantane and diamantane monolayers as two-dimensional anisotropic direct-gap semiconductors Type A1 Journal article
Year 2023 Publication Physical review B Abbreviated Journal
Volume 108 Issue 3 Pages 035302-35310
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Structural and electronic properties of silicon and germanium monolayers with two different diamondoid crystal structures are detailed ab initio. Our results show that, despite Si and Ge being well-known indirect gap semiconductors in their bulk form, their adamantane and diamantane monolayers can exhibit optically active direct gap in the visible frequency range, with highly anisotropic effective masses, depending on the monolayer crystal structure. Moreover, we reveal that gaps in these materials are highly tunable with applied strain. These stable monolayer forms of Si and Ge are therefore expected to help bridging the gap between the fast growing area of opto-electronics in two-dimensional materials and the established silicon-based technologies.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001074455300012 Publication Date 2023-07-05
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
Impact Factor 3.7 Times cited Open Access
Notes Approved Most recent IF: 3.7; 2023 IF: 3.836
Call Number UA @ admin @ c:irua:200348 Serial 9089
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Author (down) Santiso, J.; Pardo, J.A.; Solis, C.; Garcia, G.; Figueras, A.; Rossell, M.D.; Van Tendeloo, G.
Title Strain relaxation and oxygen superstructure modulation in epitaxial Sr4Fe6O13\pm\delta films Type A1 Journal article
Year 2005 Publication Applied physics letters Abbreviated Journal Appl Phys Lett
Volume 86 Issue 13 Pages 132105,1-3
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000228422600050 Publication Date 2005-05-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-6951; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.411 Times cited 5 Open Access
Notes Iap V-1 Approved Most recent IF: 3.411; 2005 IF: 4.127
Call Number UA @ lucian @ c:irua:54806 Serial 3172
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Author (down) Santer, R.; Schadkowski, C.; Blanchet, A.; Saison, J.-Y.; Poinsot, C.; Ramon, D.; Roekens, E.; Verlinden, L.; Van Grieken, R.; Stranger, M.; Mees, J.
Title Expositions des populations vivant au cœur de l'Euro-région auz polluants atmosphériques: le cas des poussières fines = Blootstelling van de bevolkingsgroepen wonend in het hart van de Euregio aan polluerende atmosferische deeltjes: het geval van de fijne stofdeeltjes Type Minutes and reports
Year 2005 Publication Abbreviated Journal
Volume Issue Pages
Keywords Minutes and reports; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:56167 Serial 7952
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Author (down) Santamarta, R.; Schryvers, D.
Title Effect of amorphous-crystalline interfaces on the martensitic transformation in Ti50Ni25Cu25 Type A1 Journal article
Year 2004 Publication Scripta materialia Abbreviated Journal Scripta Mater
Volume 50 Issue Pages 1423-1427
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Oxford Editor
Language Wos 000221009500002 Publication Date 2004-04-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1359-6462; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.747 Times cited 29 Open Access
Notes Approved Most recent IF: 3.747; 2004 IF: 2.112
Call Number UA @ lucian @ c:irua:48379 Serial 795
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Author (down) Santamarta, R.; Schryvers, D.
Title Microstructure of a partially crystallised Ti50Ni25Cu25 melt-spun ribbon Type A1 Journal article
Year 2003 Publication Materials transactions Abbreviated Journal Mater Trans
Volume 44 Issue 9 Pages 1760-1767
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000186013100023 Publication Date 2005-10-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1345-9678; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 0.713 Times cited 23 Open Access
Notes Approved Most recent IF: 0.713; 2003 IF: 1.159
Call Number UA @ lucian @ c:irua:48773 Serial 2064
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Author (down) Santamarta, R.; Schryvers, D.
Title Structure of multi-grain spherical particles in an amorphous Ti50Ni25Cu25 melt-spun ribbon Type A1 Journal article
Year 2004 Publication Materials science and engineering: part A: structural materials: properties, microstructure and processing Abbreviated Journal Mat Sci Eng A-Struct
Volume 378 Issue 1/2 Pages 143-147
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lausanne Editor
Language Wos 000223329900025 Publication Date 2004-04-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0921-5093; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.094 Times cited 5 Open Access
Notes Approved Most recent IF: 3.094; 2004 IF: 1.445
Call Number UA @ lucian @ c:irua:48784 Serial 3311
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Author (down) Santamarta, R.; Schryvers, D.
Title Twinned b.c.c. sherical particles in a partially crystallised Ti50Ni25Cu25 melt-spun ribbon Type A1 Journal article
Year 2004 Publication Intermetallics Abbreviated Journal Intermetallics
Volume 12 Issue Pages 341-348
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Chicago, Ill. Editor
Language Wos 000189229300012 Publication Date 2004-01-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0966-9795; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.14 Times cited 14 Open Access
Notes Approved Most recent IF: 3.14; 2004 IF: 1.770
Call Number UA @ lucian @ c:irua:48369 Serial 3767
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Author (down) Sankaran, K.J.; Hoang, D.Q.; Srinivasu, K.; Korneychuk, S.; Turner, S.; Drijkoningen, S.; Pobedinskas, P.; Verbeeck, J.; Leou, K.C.; Lin, I.N.; Haenen, K.
Title Type A1 Journal article
Year 2016 Publication Physica status solidi : A : applications and materials science Abbreviated Journal Phys Status Solidi A
Volume 213 Issue 10 Pages 2654-2661
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Utilization of Au and nanocrystalline diamond ( NCD) as interlayers noticeably modifies the microstructure and field electron emission ( FEE) properties of hexagonal boron nitride nanowalls ( hBNNWs) grown on Si substrates. The FEE properties of hBNNWs on Au could be turned on at a low turn-on field of 14.3V mu m(-1), attaining FEE current density of 2.58mAcm(-2) and life-time stability of 105 min. Transmission electron microscopy reveals that the Au-interlayer nucleates the hBN directly, preventing the formation of amorphous boron nitride ( aBN) in the interface, resulting in enhanced FEE properties. But Au forms as droplets on the Si substrate forming again aBN at the interface. Conversely, hBNNWs on NCD shows superior in life-time stability of 287 min although it possesses inferior FEE properties in terms of larger turn-on field and lower FEE current density as compared to that of hBNNWs-Au. The uniform and continuous NCD film on Si also circumvents the formation of aBN phases and allows hBN to grow directly on NCD. Incorporation of carbon in hBNNWs from the NCD-interlayer improves the conductivity of hBNNWs, which assists in transporting the electrons efficiently from NCD to hBNNWs that results in better field emission of electrons with high life-time stability. (C) 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000388321500017 Publication Date 2016-09-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1862-6300 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.775 Times cited 5 Open Access
Notes The authors like to thank the financial support of the Research Foundation Flanders (FWO) via Research Projects G.0456.12 and G.0044.13N, the Methusalem “NANO” network. K. J. Sankaran, P. Pobedinskas, and S. Turner are FWO Postdoctoral Fellows of the Research Foundations Flanders (FWO). Approved Most recent IF: 1.775
Call Number UA @ lucian @ c:irua:144644UA @ admin @ c:irua:144644 Serial 4655
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Author (down) Sankaran, K.J.; Hoang, D.Q.; Kunuku, S.; Korneychuk, S.; Turner, S.; Pobedinskas, P.; Drijkoningen, S.; Van Bael, M.K.; D' Haen, J.; Verbeeck, J.; Leou, K.-C.; Lin, I.-N.; Haenen, K.
Title Enhanced optoelectronic performances of vertically aligned hexagonal boron nitride nanowalls-nanocrystalline diamond heterostructures Type A1 Journal article
Year 2016 Publication Scientific reports Abbreviated Journal Sci Rep-Uk
Volume 6 Issue 6 Pages 29444
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Field electron emission (FEE) properties of vertically aligned hexagonal boron nitride nanowalls (hBNNWs) grown on Si have been markedly enhanced through the use of nitrogen doped nanocrystalline diamond (nNCD) films as an interlayer. The FEE properties of hBNNWs-nNCD heterostructures show a low turn-on field of 15.2 V/mum, a high FEE current density of 1.48 mA/cm(2) and life-time up to a period of 248 min. These values are far superior to those for hBNNWs grown on Si substrates without the nNCD interlayer, which have a turn-on field of 46.6 V/mum with 0.21 mA/cm(2) FEE current density and life-time of 27 min. Cross-sectional TEM investigation reveals that the utilization of the diamond interlayer circumvented the formation of amorphous boron nitride prior to the growth of hexagonal boron nitride. Moreover, incorporation of carbon in hBNNWs improves the conductivity of hBNNWs. Such a unique combination of materials results in efficient electron transport crossing nNCD-to-hBNNWs interface and inside the hBNNWs that results in enhanced field emission of electrons. The prospective application of these materials is manifested by plasma illumination measurements with lower threshold voltage (370 V) and longer life-time, authorizing the role of hBNNWs-nNCD heterostructures in the enhancement of electron emission.
Address IMOMEC, IMEC vzw, 3590 Diepenbeek, Belgium
Corporate Author Thesis
Publisher Place of Publication Editor
Language English Wos 000379391000001 Publication Date 2016-07-12
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 15 Open Access
Notes The authors like to thank the financial support of the Research Foundation Flanders (FWO) via Research Project G.0456.12, G0044.13N and the Methusalem “NANO” network. Kamatchi Jothiramalingam Sankaran, Stuart Turner, and Paulius Pobedinskas are Postdoctoral Fellows of the Research Foundations Flanders (FWO). Approved Most recent IF: 4.259
Call Number c:irua:134643 c:irua:134643UA @ admin @ c:irua:134643 Serial 4119
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Author (down) Sankaran, K.J.; Duc Quang Hoang; Korneychuk, S.; Kunuku, S.; Thomas, J.P.; Pobedinskas, P.; Drijkoningen, S.; Van Bael, M.K.; D'Haen, J.; Verbeeck, J.; Leou, K.-C.; Leung, K.T.; Lin, I.-N.; Haenen, K.
Title Hierarchical hexagonal boron nitride nanowall-diamond nanorod heterostructures with enhanced optoelectronic performance Type A1 Journal article
Year 2016 Publication RSC advances Abbreviated Journal Rsc Adv
Volume 6 Issue 93 Pages 90338-90346
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract A superior field electron emission (FEE) source made from a hierarchical heterostructure, where two-dimensional hexagonal boron nitride (hBN) nanowalls were coated on one-dimensional diamond nanorods (DNRs), is fabricated using a simple and scalable method. FEE characteristics of hBN-DNR display a low turn-on field of 6.0 V mu m(-1), a high field enhancement factor of 5870 and a high life-time stability of 435 min. Such an enhancement in the FEE properties of hBN-DNR derives from the distinctive material combination, i.e., high aspect ratio of the heterostructure, good electron transport from the DNR to the hBN nanowalls and efficient field emission of electrons from the hBN nanowalls. The prospective application of these heterostructures is further evidenced by enhanced microplasma devices using hBN-DNR as a cathode, in which the threshold voltage was lowered to 350 V, affirming the role of hBN-DNR in the improvement of electron emission.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000385451800044 Publication Date 2016-09-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2046-2069 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.108 Times cited 8 Open Access
Notes The authors like to thank the financial support of the Research Foundation Flanders (FWO) via Research Projects G.0456.12 and G.0044.13N, the Methusalem “NANO” network. KJ Sankaran, and P Pobedinskas are Postdoctoral Fellows of the Research Foundation-Flanders (FWO). Approved Most recent IF: 3.108
Call Number UA @ lucian @ c:irua:144757UA @ admin @ c:irua:144757 Serial 4662
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Author (down) 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 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 (down) Sankaran, K.; Swerts, J.; Couet, S.; Stokbro, K.; Pourtois, G.
Title Oscillatory behavior of the tunnel magnetoresistance due to thickness variations in Ta vertical bar CoFe vertical bar MgO magnetic tunnel junctions : a first-principles study Type A1 Journal article
Year 2016 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 94 Issue 94 Pages 094424
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract To investigate the impact of both the CoFe ferromagnetic layer thickness and the capping paramagnetic layer on the tunnel magnetoresistance (TMR), we performed first-principles simulations on epitaxial magnetic tunnel junctions contacted with either CoFe or Ta paramagnetic capping layers. We observed a strong oscillation of the TMR amplitude with respect to the thickness of the ferromagnetic layer. The TMR is found to be amplified whenever the MgO spin tunnel barrier is thickened. Quantization of the electronic structure of the ferromagnetic layers is found to be at the origin of this oscillatory behavior. Metals such as Ta contacting the magnetic layer are found to enhance the amplitude of the oscillations due to the occurrence of an interface dipole. The latter drives the band alignment and tunes the nature of the spin channels that are active during the tunneling process. Subsequently, the regular transmission spin channels are modulated in the magnetic tunnel junction stack and other complex ones are being activated.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000383860700004 Publication Date 2016-09-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9950;2469-9969; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 4 Open Access
Notes Approved Most recent IF: 3.836
Call Number UA @ lucian @ c:irua:137122 Serial 4468
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Author (down) Sankaran, K.; Swerts, J.; Carpenter, R.; Couet, S.; Garello, K.; Evans, R.F.L.; Rao, S.; Kim, W.; Kundu, S.; Crotti, D.; Kar, G.S.; Pourtois, G.
Title Evidence of magnetostrictive effects on STT-MRAM performance by atomistic and spin modeling Type P1 Proceeding
Year 2018 Publication 2018 Ieee International Electron Devices Meeting (iedm) Abbreviated Journal
Volume Issue Pages
Keywords P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract For the first time, we demonstrate, using an atomistic description of a 30nm diameter spin-transfer-torque magnetic random access memories (STT-MRAM), that the difference in mechanical properties of its sub-nanometer layers induces a high compressive strain in the magnetic tunnel junction (MTJ) and leads to a detrimental magnetostrictive effect. Our model explains the issues met in engineering the electrical and magnetic performances in scaled STT-MRAM devices. The resulting high compressive strain built in the stack, particularly in the MgO tunnel barrier (t-MgO), and its associated non-uniform atomic displacements, impacts on the quality of the MTJ interface and leads to strain relieve mechanisms such as surface roughness and adhesion issues. We illustrate that the strain gradient induced by the different materials and their thicknesses in the stacks has a negative impact on the tunnel magneto-resistance (TMR), on the magnetic nucleation process and on the STT-MRAM performance.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000459882300147 Publication Date
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 978-1-72811-987-8; 978-1-72811-987-8 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:158694 Serial 7942
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Author (down) Sankaran, K.; Pourtois, G.; Degraeve, R.; Zahid, M.B.; Rignanese, G.-M.; Van Houdt, J.
Title First-principles modeling of intrinsic and extrinsic defects in \gamma-Al2O3 Type A1 Journal article
Year 2010 Publication Applied physics letters Abbreviated Journal Appl Phys Lett
Volume 97 Issue 21 Pages 212906
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The electronic properties of a set of intrinsic and extrinsic point defects in gamma-Al2O3 are investigated using quasiparticle calculations within the G(0)W(0) approximation. We find that the electronic signature of atomic vacancies lie deep in the band gap, close to the top of the valence band edge. The introduction of C, Si, and N impurities induces defective levels that are located close to the conduction band edge and near the middle of the band gap of the oxide. The comparison with electrical measurements reveals that the energy levels of some of these defects match with the electronic fingerprint of the defects reported in gamma-Al2O3 based nonvolatile memories. (C) 2010 American Institute of Physics. [doi:10.1063/1.3507385]
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000284618300039 Publication Date 2010-11-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-6951; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.411 Times cited 12 Open Access
Notes Approved Most recent IF: 3.411; 2010 IF: 3.841
Call Number UA @ lucian @ c:irua:105617 Serial 1213
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Author (down) Sankaran, K.; Moors, K.; Dutta, S.; Adelmann, C.; Tokei, Z.; Pourtois, G.
Title Metallic ceramics for low resitivity interconnects : an ab initio insight Type P1 Proceeding
Year 2018 Publication Proceedings of the IEEE ... International Interconnect Technology Conference T2 – IEEE International Interconnect Technology Conference (IITC), JUN 04-07, 2018, Santa Clara, CA Abbreviated Journal
Volume Issue Pages 160-162
Keywords P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The scalability potential of low resistivity ternary metallic alloys (MAX) as an interconnect medium has been benchmarked against copper through first-principle simulations. We report that some carbon and nitrogen MAX phases have the potential to display a reduced sensitivity of their intrinsic resistivity to scaling, while showing improved electromigration properties.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000468672900053 Publication Date
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 978-1-5386-4337-2; 978-1-5386-4337-2 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:160474 Serial 8219
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