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Author Carniato, L.; Schoups, G.; van de Giesen, N.; Seuntjens, P.; Bastiaens, L.; Sapion, H.
Title Highly parameterized inversion of groundwater reactive transport for a complex field site Type A1 Journal article
Year 2015 Publication Journal of contaminant hydrology Abbreviated Journal
Volume 173 Issue Pages 38-58
Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
Abstract In this study a numerical groundwater reactive transport model of a shallow groundwater aquifer contaminated with volatile organic compounds is developed. In addition to advective-dispersive transport, the model includes contaminant release from source areas, natural attenuation, abiotic degradation by a permeable reactive barrier at the site, and dilution by infiltrating rain. Aquifer heterogeneity is parameterized using pilot points for hydraulic conductivity, specific yield and groundwater recharge. A methodology is developed and applied to estimate the large number of parameters from the limited data at the field site (groundwater levels, groundwater concentrations of multiple chemical species, point-scale measurements of soil hydraulic conductivity, and lab-scale derived information on chemical and biochemical reactions). The proposed methodology relies on pilot point parameterization of hydraulic parameters and groundwater recharge, a regularization procedure to reconcile the large number of spatially distributed model parameters with the limited field data, a step-wise approach for integrating the different data sets into the model, and high performance computing. The methodology was proven to be effective in reproducing multiple contaminant plumes and in reducing the prior parameter uncertainty of hydraulic conductivity and groundwater recharge. Our results further indicate that contaminant transport predictions are strongly affected by the choice of the groundwater recharge model and flow parameters should be identified using both head and concentration measurements. (C) 2014 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000348878900004 Publication Date 2014-12-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0169-7722 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:125290 Serial 8041
Permanent link to this record
 
 
Author Schneidewind, U.; Haest, P.J.; Atashgahi, S.; Seuntjens, P.; et al.
Title Kinetics of dechlorination by Dehalococcoides mccartyi using different carbon sources Type A1 Journal article
Year 2014 Publication Journal of contaminant hydrology Abbreviated Journal
Volume 157 Issue Pages 25-36
Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
Abstract Stimulated anaerobic dechlorination is generally considered a valuable step for the remediation of aquifers polluted with chlorinated ethenes (CEs). Correct simulation and prediction of this process in situ, however, require good knowledge of the associated biological reactions. The aim of this study was to evaluate the dechlorination reaction in an aquifer contaminated with trichloroethene (TCE) and its daughter products, discharging into the Zenne River. Different carbon sources were used in batch cultures and these were related to the dechlorination reaction, together with the monitored biomarkers. Appropriate kinetic formulations were assessed. Reductive dechlorination of TCE took place only when external carbon sources were added to microcosms, and occurred concomitant with a pronounced increase in the Dehalococcoides mccartyi cell count as determined by 16S rRNA gene-targeted qPCR. This indicates that native dechlorinating bacteria are present in the aquifer of the Zenne site and that the oligotrophic nature of the aquifer prevents a complete degradation to ethene. The type of carbon source, the cell number of D. mccartyi or the reductive dehalogenase genes, however, did not unequivocally explain the observed differences in degradation rates or the extent of dechlorination. Neither first-order, Michaelis-Menten nor Monod kinetics could perfectly simulate the dechlorination reactions in TCE spiked microcosms. A sensitivity analysis indicated that the inclusion of donor limitation would not significantly enhance the simulations without a clear process understanding. Results point to the role of the supporting microbial community but it remains to be verified how the complexity of the microbial (inter)actions should be represented in a model framework. (C) 2013 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000331507700003 Publication Date 2013-11-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0169-7722 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:115794 Serial 8138
Permanent link to this record
 
 
Author Carniato, L.; Schoups, G.; Seuntjens, P.; Van Nooten, T.; Simons, Q.; Bastiaens, L.
Title Predicting longevity of iron permeable reactive barriers using multiple iron deactivation models Type A1 Journal article
Year 2012 Publication Journal of contaminant hydrology Abbreviated Journal
Volume 142 Issue Pages 93-108
Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
Abstract In this study we investigate the model uncertainties involved in predicting long-term permeable reactive barrier (PRB) remediation efficiency based on a lab-scale column experiment under accelerated flow conditions. A PRB consisting of 20% iron and 80% sand was simulated in a laboratory-scale column and contaminated groundwater was pumped into the column for approximately 1 year at an average groundwater velocity of 3.7E – 1 m d(-1). Dissolved contaminants (PCE. TCE, cis-DCE, trans-DCE and VC) and inorganic (Ca2+, Fe2+, TIC and pH) concentrations were measured in groundwater sampled at different times and at eight different distances along the column. These measurements were used to calibrate a multi-component reactive transport model, which subsequently provided predictions of long-term PRB efficiency under reduced flow conditions (i.e., groundwater velocity of 1.4E -3 m d(-1)), representative of a field site of interest in this study. Iron reactive surface reduction due to mineral precipitation and iron dissolution was simulated using four different models. All models were able to reasonably well reproduce the column experiment measurements, whereas the extrapolated long-term efficiency under different flow rates was significantly different between the different models. These results highlight significant model uncertainties associated with extrapolating long-term PRB performance based on lab-scale column experiments. These uncertainties should be accounted for at the PRB design phase, and may be reduced by independent experiments and field observations aimed at a better understanding of reactive surface deactivation mechanisms in iron PRBs. (C) 2012 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000312753000009 Publication Date 2012-09-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0169-7722 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:106010 Serial 8402
Permanent link to this record
 
 
Author Serneels, S.; Faber, K.; Verdonck, T.; van Espen, P.J.
Title Case specific prediction intervals for tri-PLS1 : the full local linearisation Type A1 Journal article
Year 2011 Publication Chemometrics and intelligent laboratory systems Abbreviated Journal
Volume 108 Issue 2 Pages 93-99
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract A new method to estimate case specific prediction uncertainty for univariate trilinear partial least squares (tri-PLS1) regression is introduced. This method is, from a theoretical point of view, the most exact finite sample approximation to true prediction uncertainty that has been reported up till now. Using the new method, different error sources can be propagated, which is an advantage that cannot be offered by data driven approaches such as the bootstrap. In a concise example, it is illustrated how the method can be applied. In the Appendix, efficient algorithms are presented to compute the estimates required.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000295310000002 Publication Date 2011-05-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0169-7439; 1873-3239 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:92788 Serial 7580
Permanent link to this record
 
 
Author van Espen, P.; Janssens, K.; Nobels, J.
Title AXIL-PC, software for the analysis of complex-x-ray spectra Type A1 Journal article
Year 1986 Publication Chemometrics and intelligent laboratory systems Abbreviated Journal
Volume 1 Issue 1 Pages 109-114
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Chemometrics (Mitac 3)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos A1986K579000015 Publication Date 2002-07-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0169-7439 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:149781 Serial 5487
Permanent link to this record
 
 
Author Janssens, K.; Nobels, J.; van Espen, P.
Title PC-MCA : a software package for the acquisition and processing of spectral data Type A1 Journal article
Year 1988 Publication Chemometrics and intelligent laboratory systems Abbreviated Journal
Volume 3 Issue 4 Pages 335-341
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Chemometrics (Mitac 3)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos A1988P260100012 Publication Date 2002-07-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0169-7439 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:149776 Serial 5768
Permanent link to this record
 
 
Author Janssens, K.; Dorrine, W.; van Espen, P.
Title The development process of an expert system for the automated interpretation of large epma data sets Type A1 Journal article
Year 1988 Publication Chemometrics and intelligent laboratory systems Abbreviated Journal
Volume 4 Issue 2 Pages 147-161
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Chemometrics (Mitac 3)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos A1988Q148500007 Publication Date 2002-07-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0169-7439 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:149775 Serial 5872
Permanent link to this record
 
 
Author Gezahegn, T.W.; Van Passel, S.; Berhanu, T.; D'Haese, M.; Maertens, M.
Title Big is efficient : evidence from agricultural cooperatives in Ethiopia Type A1 Journal article
Year 2019 Publication Agricultural Economics Abbreviated Journal Agr Econ-Blackwell
Volume 50 Issue 50 Pages 555-566
Keywords A1 Journal article; Economics; Engineering Management (ENM)
Abstract In Ethiopia, there is a renewed interest in agricultural cooperatives as an institutional tool to improve the welfare of smallholder farmers. One of the pathways through which cooperatives benefit their members is scale economies. However, the establishment of cooperatives in Ethiopia seems to pay little attention to the size of the organizations. This article aims at investigating the effect of size on cost efficiency of agricultural cooperatives. More specifically, the purpose is to examine whether a single cooperative can serve a given number of farmers at a lower cost than two or more smaller cooperatives could. We employ the concept of cost subadditivity to compare the cost efficiency of large versus small cooperatives, and by extension unilateral actions. We estimate a flexible production technology using cross-sectional cooperative-level data. Findings show that costs would drop by 78% to 181% if farmers join hands in relatively large rather than small cooperatives.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000480797700001 Publication Date 2019-08-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0169-5150 ISBN Additional Links UA library record; WoS full record
Impact Factor 1.758 Times cited Open Access
Notes ; VLIR-UOS-ZEIN2015PR406 (13V95615T) PROGRAMME(TEAM), Belgium ; Approved Most recent IF: 1.758
Call Number UA @ admin @ c:irua:161812 Serial 6161
Permanent link to this record
 
 
Author Adriaensen, L.; Vangaever, F.; Gijbels, R.
Title A comparative study of carbocyanine dyes measured with TOF-SIMS and other mass spectrometric techniques Type A1 Journal article
Year 2004 Publication Applied surface science Abbreviated Journal Appl Surf Sci
Volume 231/232 Issue Pages 348-352
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000222427700067 Publication Date 2004-04-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0169-4332; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.387 Times cited 7 Open Access
Notes Approved Most recent IF: 3.387; 2004 IF: 1.497
Call Number UA @ lucian @ c:irua:46802 Serial 420
Permanent link to this record
 
 
Author Ignatova, V.A.; Conard, T.; Möller, W.; Vandervorst, W.; Gijbels, R.
Title Depth profiling of ZrO2/SiO2/Si stacks : a TOF-SIMS and computer simulation study Type A1 Journal article
Year 2004 Publication Applied surface science Abbreviated Journal Appl Surf Sci
Volume 231/232 Issue Pages 603-608
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract This study is dedicated to a better understanding of the processes occurring under ion bombardment of ultra-thin ZrO2/SiO2/Si gate dielectric stacks. Complex-shaped depth profiles were obtained by using TOF-SIMS with dual beam (500 eV for sputtering and 10 keV for analysis) Ar+ ions. The SIMS intensities of all the elements depend critically on the amount of oxygen at any moment of the sputtering process. Increased intensity is observed at the surface and at the ZrO2/SiO2 interface. A long tail of the Zr signal is present in the Si substrate, even after the second (SiO2/Si) interface, and a double bump structure in the Zr-90 and ZrO dimer is observed, which is more pronounced with increasing thickness of the interfacial SiO2 layer. Computer simulations using the dynamic Monte Carlo code (TRIDYN) are performed in order to distinguish the ion bombardment-induced effects from changes in the ionization degree. The original code is extended with simple models for the ionization mechanism and for the molecular yield during sputtering. Oxygen preferential sputtering at the surface and ballistic transport of Zr towards and through the interface are clearly demonstrated, but there is also evidence that due to recoil implantation oxygen gets piled-up near the ZrO2/SiO2 interface. (C) 2004 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000222427700118 Publication Date 2004-05-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0169-4332; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.387 Times cited 4 Open Access
Notes Approved Most recent IF: 3.387; 2004 IF: 1.497
Call Number UA @ lucian @ c:irua:51976 Serial 651
Permanent link to this record
 
 
Author Frangis, N.; Van Tendeloo, G.; van Landuyt, J.; Muret, P.; Nguyen, T.T.A.
Title Electron microscopy characterisation of erbium silicide-thin films grown on a Si(111) substrate Type A1 Journal article
Year 1996 Publication Applied surface science Abbreviated Journal Appl Surf Sci
Volume 102 Issue Pages 163-168
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos A1996VJ86100037 Publication Date 2003-05-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0169-4332; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.711 Times cited 9 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:15458 Serial 953
Permanent link to this record
 
 
Author de Mondt, R.; Adriaensen, L.; Vangaever, F.; Lenaerts, J.; van Vaeck, L.; Gijbels, R.
Title Empirical evaluation of metal deposition for the analysis of organic compounds with static secondary ion mass spectrometry (S-SIMS) Type A1 Journal article
Year 2006 Publication Applied surface science Abbreviated Journal Appl Surf Sci
Volume 252 Issue 19 Pages 6652-6655
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000240609900063 Publication Date 2006-05-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0169-4332; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.387 Times cited 9 Open Access
Notes Approved Most recent IF: 3.387; 2006 IF: 1.436
Call Number UA @ lucian @ c:irua:58812 Serial 1034
Permanent link to this record
 
 
Author van den Broek, B.; Houssa, M.; Scalise, E.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A.
Title First-principles electronic functionalization of silicene and germanene by adatom chemisorption Type A1 Journal article
Year 2014 Publication Applied surface science Abbreviated Journal Appl Surf Sci
Volume 291 Issue Pages 104-108
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract This study presents first-principles results on the electronic functionalization of silicene and germanene monolayers by means of chemisorption of adatom species H, Li, F, Sc, Ti, V. Three general adatom-monolayer configurations are considered, each having its distinct effect on the electronic structure, yielding metallic or semiconducting dispersions depending on the adatom species and configuration. The induced bandgap is a (in)direct F gap ranging from 0.2 to 2.3 eV for both silicene and germanene. In general the alternating configuration was found to be the most energetically stable. The boatlike and chairlike conformers are degenerate with the former having anisotropic effective carrier masses. The top configuration leads to the planar monolayer and predominately to a gapped dispersion. The hollow configuration with V adatoms retains the Dirac cone, but with strong orbital planar hybridization at the Fermi level. We also observe a planar surface state the Fermi level for the latter systems. (C) 2013 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000329327700023 Publication Date 2013-09-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0169-4332; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.387 Times cited 32 Open Access
Notes Approved Most recent IF: 3.387; 2014 IF: 2.711
Call Number UA @ lucian @ c:irua:113766 Serial 1208
Permanent link to this record
 
 
Author Kaltsas, G.; Travlos, A.; Nassiopoulos, A.G.; Frangis, N.; van Landuyt, J.
Title High crystalline quality erbium silicide films on (100) silicon grown in high vacuum Type A1 Journal article
Year 1996 Publication Applied surface science Abbreviated Journal Appl Surf Sci
Volume 102 Issue Pages 151-155
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos A1996VJ86100034 Publication Date 2003-05-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0169-4332; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.711 Times cited 14 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:15459 Serial 1423
Permanent link to this record
 
 
Author Lenaerts, J.; Gijbels, R.; van Vaeck, L.; Verlinden, G.; Geuens, I.
Title Imaging TOF-SIMS for the surface analysis of silver halide microcrystals Type A1 Journal article
Year 2003 Publication Applied surface science Abbreviated Journal Appl Surf Sci
Volume 203/204 Issue Pages 614-619
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000180527300138 Publication Date 2002-12-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0169-4332; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.387 Times cited 7 Open Access
Notes Approved Most recent IF: 3.387; 2003 IF: 1.284
Call Number UA @ lucian @ c:irua:51974 Serial 1556
Permanent link to this record
 
 
Author de Witte, H.; Conard, T.; Vandervorst, W.; Gijbels, R.
Title Ion-bombardment artifact in TOF-SIMS analysis of ZrO2/SiO2/Si stacks Type A1 Journal article
Year 2003 Publication Applied surface science Abbreviated Journal Appl Surf Sci
Volume 203 Issue Pages 523-526
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We analyzed ultra-thin ZrO2/SiO2/Si gate dielectrics under post-deposition anneals in dry O-2 at temperatures from 500 to 700 degreesC. TOF-SIMS profiling of ZrO2/SiO2/Si stacks is hampered by many sputter induced artifacts. The depletion of oxygen leads to a decrease in SIMS intensities. However, preferential sputtering is accompanied by transport of the depleted species towards the surface. Due to recoil implantation oxygen gets piled-up near the ZrO2/SiO2 interface. Either normal or radiation-enhanced diffusion transports oxygen back to the surface. Simultaneously also segregation of zirconium towards and through the interface is observed, resulting in a large zirconium tail in the underlying silicon substrate. (C) 2002 Elsevier Science B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Elsevier science bv Place of Publication Amsterdam Editor
Language Wos 000180527300119 Publication Date 2002-12-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0169-4332; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.387 Times cited 15 Open Access
Notes Approved Most recent IF: 3.387; 2003 IF: 1.284
Call Number UA @ lucian @ c:irua:51975 Serial 1743
Permanent link to this record
 
 
Author Adriaensen, L.; Vangaever, F.; Gijbels, R.
Title Organic SIMS: the influence of time on the ion yield enhancement by silver and gold deposition Type A1 Journal article
Year 2004 Publication Applied surface science Abbreviated Journal Appl Surf Sci
Volume 231/232 Issue Pages 256-260
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000222427700049 Publication Date 2004-04-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0169-4332; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.387 Times cited 10 Open Access
Notes Approved Most recent IF: 3.387; 2004 IF: 1.497
Call Number UA @ lucian @ c:irua:46804 Serial 2510
Permanent link to this record
 
 
Author Muret, P.; Nguyen, T.T.A.; Frangis, N.; Van Tendeloo, G.; van Landuyt, J.
Title Photoelectric and electrical responses of several erbium silicide/silicon interfaces Type A1 Journal article
Year 1996 Publication Applied surface science T2 – International Symposium on Si Heterostructures – From Physics to Devices, SEP 11-14, 1995, IRAKLION, GREECE Abbreviated Journal Appl Surf Sci
Volume 102 Issue Pages 173-177
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract In this work, photoelectric yield and electrical properties of several types of epitaxial erbium silicide on silicon Schottky diodes are studied, Different preparation conditions are used simultaneously on n- and p-Si(111) substrates for the 200 Angstrom thick silicide films. A last type of sample consists in 1.3 monolayer of epitaxial silicide with root 3 X root 3 superstructure on the Si substrate and covered by silver on the top. Photocurrent measurements are done as a function of photon energy at several temperatures. All these samples show barrier heights near 1 eV on p-type Si, even for the interface comprising only 1.3 monolayer of silicide whereas barrier heights on n-rype Si span the range from 0.28 to 0.67 eV for this last kind of sample, the sum of the barriers always exceeding the silicon band gap, These photoelectric results are confirmed by electrical characterisations, All these results show that the Fermi level is pinned 0.1 eV below the conduction band edge on p-type Si but shifts to various positions lower within the band gap on n-type Si. This fact leads to the hypothesis of a density of -7 interface states close to the charge change in the Si depletion zone from p- to n-type, namely 10(12) eV(-1) cm(-2). Although some inhomogeneities and defects at the interface are detected by electron microscopy for samples annealed at 750 degrees C, Fermi level position seems rather insensitive to the structural details of the interface while the silicide thickness plays a role on n-type Si.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos A1996VJ86100039 Publication Date 2003-05-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0169-4332; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.711 Times cited 3 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:104392 Serial 2611
Permanent link to this record
 
 
Author Vanhellemont, J.; Maes, H.E.; Schaekers, M.; Armigliato, A.; Cerva, H.; Cullis, A.; de Sande, J.; Dinges, H.; Hallais, J.; Nayar, V.; Pickering, C.; Stehlé, J.L.; Van Landuyt, J.; Walker, C.; Werner, H.; Salieri, P.;
Title Round-robin investigation of silicon-oxide on silicon reference materials for ellipsometry Type A1 Journal article
Year 1993 Publication Applied surface science T2 – SYMP ON DIAGNOSTIC TECHNIQUES FOR SEMICONDUCTOR MATERIALS ANALYSIS AND, FABRICATION PROCESS CONTROL, AT THE 1992 SPRING CONF OF THE EUROPEAN, MATERIALS RESEARCH SOC, JUN 02-05, 1992, STRASBOURG, FRANCE Abbreviated Journal Appl Surf Sci
Volume 63 Issue 1-4 Pages 45-51
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The main results and conclusions are presented of a round robin study of silicon oxide on silicon reference samples for ellipsometry. The oxide films with nominal thicknesses of 10, 50 and 120 nm are grown by thermal oxidation. The oxide film thicknesses have been determined by single wavelength ellipsometry (SWE), by spectroscopic ellipsometry (SE) and by cross-sectional conventional and high-resolution transmission electron microscopy (TEM and HREM) in different laboratories. The main conclusions are that special precautions have to be taken in order to use TEM as a reliable thickness measurement technique; that single wavelength ellipsometry can be used with great accuracy and reproducibility for the 50 and 120 nm film thicknesses but that it shows some inherent problems for the 10 nm films; and that spectroscopic ellipsometry showed for all film thicknesses an accuracy and reproducibility which is clearly superior to that of SWE.
Address
Corporate Author Thesis
Publisher Elsevier science bv Place of Publication Amsterdam Editor
Language Wos A1993KF03400009 Publication Date 2002-10-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0169-4332; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.711 Times cited 13 Open Access
Notes Approved
Call Number UA @ lucian @ c:irua:104539 Serial 2932
Permanent link to this record
 
 
Author Adriaensen, L.; Vangaever, F.; Lenaerts, J.; Gijbels, R.
Title S-SIMS and MetA-SIMS study of organic additives in thin polymer coatings Type A1 Journal article
Year 2006 Publication Applied surface science Abbreviated Journal Appl Surf Sci
Volume 252 Issue 19 Pages 6628-6631
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000240609900057 Publication Date 2006-06-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0169-4332; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.387 Times cited 3 Open Access
Notes Approved Most recent IF: 3.387; 2006 IF: 1.436
Call Number UA @ lucian @ c:irua:60083 Serial 2937
Permanent link to this record
 
 
Author Houssa, M.; van den Broek, B.; Scalise, E.; Ealet, B.; Pourtois, G.; Chiappe, D.; Cinquanta, E.; Grazianetti, C.; Fanciulli, M.; Molle, A.; Afanas’ev, V.V.; Stesmans, A.;
Title Theoretical aspects of graphene-like group IV semiconductors Type A1 Journal article
Year 2014 Publication Applied surface science Abbreviated Journal Appl Surf Sci
Volume 291 Issue Pages 98-103
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Silicene and germanene are the silicon and germanium counterparts of graphene, respectively. Recent experimental works have reported the growth of silicene on (1 1 1)Ag surfaces with different atomic configurations, depending on the growth temperature and surface coverage. We first theoretically study the structural and electronic properties of silicene on (1 1 1) Ag surfaces, focusing on the (4 x 4) silicene/Ag structure. Due to symmetry breaking in the silicene layer (nonequivalent number of top and bottom Si atoms), the corrugated silicene layer, with the Ag substrate removed, is predicted to be semiconducting, with a computed energy bandgap of about 0.3 eV. However, the hybridization between the Si 3p orbitals and the Ag 5s orbital in the silicene/(1 1 1)Ag slab model leads to an overall metallic system, with a distribution of local electronic density of states, which is related to the slightly disordered structure of the silicene layer on the (1 1 1)Ag surface. We next study the interaction of silicene and germanene with different hexagonal non-metallic substrates, namely ZnS and ZnSe. On reconstructed (0 0 0 1)ZnS or ZnSe surfaces, which should be more energetically stable for very thin layers, silicene and germanene are found to be semiconducting. Remarkably, the nature and magnitude of their energy bandgap can be controlled by an out-of-plane electric field, an important finding for the potential use of these materials in nanoelectronic devices. (C) 2013 Elsevier B. V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000329327700022 Publication Date 2013-09-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0169-4332; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.387 Times cited 20 Open Access
Notes Approved Most recent IF: 3.387; 2014 IF: 2.711
Call Number UA @ lucian @ c:irua:113765 Serial 3603
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Author Scalise, E.; Cinquanta, E.; Houssa, M.; van den Broek, B.; Chiappe, D.; Grazianetti, C.; Pourtois, G.; Ealet, B.; Molle, A.; Fanciulli, M.; Afanas’ev, V.V.; Stesmans, A.;
Title Vibrational properties of epitaxial silicene layers on (111) Ag Type A1 Journal article
Year 2014 Publication Applied surface science Abbreviated Journal Appl Surf Sci
Volume 291 Issue Pages 113-117
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The electronic and vibrational properties of three different reconstructions of silicene on Ag(1 1 1) are calculated and compared to experimental results. The 2D epitaxial silicon layers, namely the (4 x 4), (root 13 x root 13) and (2 root 3 x 2 root 3) phases, exhibit different electronic and vibrational properties. Few peaks in the experimental Raman spectrum are identified and attributed to the vibrational modes of the silicene layers. The position and behavior of the Raman peaks with respect to the excitation energy are shown to be a fundamental tool to investigate and discern different phases of silicene on Ag( 1 1 1). (C) 2013 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000329327700025 Publication Date 2013-09-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0169-4332; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.387 Times cited 36 Open Access
Notes Approved Most recent IF: 3.387; 2014 IF: 2.711
Call Number UA @ lucian @ c:irua:113767 Serial 3843
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Author Vasiliev, A.L.; Stepantsov, E.A.; Ivanov, Z.G.; Verbist, K.; Van Tendeloo, G.; Olsson, E.
Title The microstructure and interfaces of intermediate layers in sapphire bicrystals Type A1 Journal article
Year 1997 Publication Applied surface science Abbreviated Journal Appl Surf Sci
Volume 119 Issue Pages 215-218
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos A1997YC74900006 Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0169-4332 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.387 Times cited 2 Open Access
Notes Approved Most recent IF: 3.387; 1997 IF: 0.873
Call Number UA @ lucian @ c:irua:21450 Serial 2055
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Author Nematollahi, P.; Neyts, E.C.
Title A comparative DFT study on CO oxidation reaction over Si-doped BC2N nanosheet and nanotube Type A1 Journal article
Year 2018 Publication Applied surface science Abbreviated Journal Appl Surf Sci
Volume 439 Issue 439 Pages 934-945
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this study, we performed density functional theory (DFT) calculations to investigate different reaction mechanisms of CO oxidation catalyzed by the Si atom embedded defective BC2N nanostructures as well as the analysis of the structural and electronic properties. The structures of all the complexes are optimized and characterized by frequency calculations at the M062X/6-31G* computational level. Also, The electronic structures and thermodynamic parameters of adsorbed CO and O-2 molecules over Si-doped BC2N nanostructures are examined in detail. Moreover, to investigate the curvature effect on the CO oxidation reaction, all the adsorption and CO oxidation reactions on a finite-sized armchair (6,6) Si-BC2NNT are also studied. Our results indicate that there can be two possible pathways for the CO oxidation with O-2 molecule: O-2(g) + CO(g) -> O-2(ads) + CO(ads) -> CO2(g) + O-(ads) and O-(ads) + CO(g) -> CO2(g). The first reaction proceeds via the Langmuir-Hinshelwood (LH) mechanism while the second goes through the Eley-Rideal (ER) mechanism. On the other hand, by increasing the tube diameter, the energy barrier increases due to the strong adsorption energy of the O-2 molecule which is related to its dissociation over the tube surface. Our calculations indicate that the two step energy barrier of the oxidation reaction over Si-BC2NNS is less than that over the Si-BC2NNT. Hence, Si-BC2NNS may serve as an efficient and highly activated substrate to CO oxidation rather than (4,4) Si-BC2NNT. (C) 2018 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000427457100112 Publication Date 2018-01-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0169-4332 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.387 Times cited 8 Open Access Not_Open_Access
Notes Approved Most recent IF: 3.387
Call Number UA @ lucian @ c:irua:150745 Serial 4960
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Author Aydin, H.; Bacaksiz, C.; Yagmurcukardes, N.; Karakaya, C.; Mermer, O.; Can, M.; Senger, R.T.; Sahin, H.; Selamet, Y.
Title Experimental and computational investigation of graphene/SAMs/n-Si Schottky diodes Type A1 Journal article
Year 2018 Publication Applied Surface Science Abbreviated Journal Appl Surf Sci
Volume 428 Issue 428 Pages 1010-1017
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We have investigated the effect of two different self-assembled monolayers (SAMs) on electrical characteristics of bilayer graphene (BLG)/n-Si Schottky diodes. Novel 4“bis(diphenylamino)-1, 1':3”-terpheny1-5' carboxylic acids (TPA) and 4,4-di-9H-carbazol-9-y1-1,1':3'1'-terpheny1-5' carboxylic acid (CAR) aromatic SAMs have been used to modify n-Si surfaces. Cyclic voltammetry (CV) and Kelvin probe force microscopy (KPFM) results have been evaluated to verify the modification of n-Si surface. The current-voltage (I-V) characteristics of bare and SAMs modified devices show rectification behaviour verifying a Schottky junction at the interface. The ideality factors (n) from ln(I)-V dependences were determined as 2.13,1.96 and 2.07 for BLG/n-Si, BLG/TPA/n-Si and BLG/CAR/n-Si Schottky diodes, respectively. In addition, Schottky barrier height (SBH) and series resistance (Rs) of SAMs modified diodes were decreased compared to bare diode due to the formation of a compatible interface between graphene and Si as well as n-n interaction between aromatic SAMs and graphene. The CAR-based device exhibits better diode characteristic compared to the TPA-based device. Computational simulations show that the BLG/CAR system exhibits smaller energy-level-differences than the BLG/TPA, which supports the experimental findings of a lower Schottky barrier and series resistance in BLG/CAR diode. (C) 2017 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000415227000128 Publication Date 2017-09-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0169-4332 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.387 Times cited 2 Open Access
Notes ; This work was supported by TUBITAK (The Scientific and Technical Research Council of Turkey) with project number 112T946. We also thank AQuReC (Applied Quantum Research Center) for Raman measurements. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges support from Bilim Akademisi The Science Academy, Turkey under the BAGEP program. ; Approved Most recent IF: 3.387
Call Number UA @ lucian @ c:irua:154608UA @ admin @ c:irua:154608 Serial 5101
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Author Sathiyamoorthy, S.; Girijakumari, G.; Kannan, P.; Venugopal, K.; Thiruvottriyur Shanmugam, S.; Veluswamy, P.; De Wael, K.; Ikeda, H.
Title Tailoring the functional properties of polyurethane foam with dispersions of carbon nanofiber for power generator applications Type A1 Journal article
Year 2018 Publication Applied surface science Abbreviated Journal Appl Surf Sci
Volume 449 Issue 449 Pages 507-513
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract To produce effective thermoelectric nanocomposites, carbon nanofibers (CNF) incorporated polyurethane (PU) foams with nanocomposites are prepared via in-situ polymerization method to create a synergy that would produce a high thermopower. The formation mechanism of foams, the reaction kinetics, and the physical properties such as density and water absorption studied before and after CNF incorporation. The microscopy images showed a uniform dispersion of CNF in the PU matrix of the prepared foams. Spectroscopic studies such as X-ray photoelectron and laser Raman spectroscopy suggested the existence of a tight intermolecular binding interaction between the carbon nanofibers and the PU matrix in the prepared composite foams. It found that the thermopower is directly dependent on the concentration of carbon nanofiber since, with rising concentration of 1%3%, the coefficient values increased from 1.2 μV/K to 11.9 μV/K respectively, a value higher than that of earlier report. This unique nanocomposite offers a new opportunity to recycle waste heat in portable/wearable electronics and other applications, which will broaden the development of low weight and mechanical flexibility.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000438025400064 Publication Date 2018-02-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0169-4332 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.387 Times cited 4 Open Access
Notes ; ; Approved Most recent IF: 3.387
Call Number UA @ admin @ c:irua:151287 Serial 5868
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Author Nematollahi, P.; Neyts, E.C.
Title Direct methane conversion to methanol on M and MN4 embedded graphene (M = Ni and Si): a comparative DFT study Type A1 Journal article
Year 2019 Publication Applied surface science Abbreviated Journal Appl Surf Sci
Volume 496 Issue 496 Pages 143618
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The ever increasing global production and dispersion of methane requires novel chemistry to transform it into easily condensable energy carriers that can be integrated into the chemical infrastructure. In this context, single atom catalysts have attracted considerable interest due to their outstanding catalytic activity. We here use density functional theory (DFT) computations to compare the reaction and activation energies of M and MN4 embedded graphene (M = Ni and Si) on the methane-to-methanol conversion near room temperature. Thermodynamically, conversion of methane to methanol is energetically favorable at ambient conditions. Both singlet and triplet spin state of the studied systems are considered in all of the calculations. The DFT results show that the barriers are significantly lower when the complexes are in the triplet state than in the singlet state. In particular, Si-G with the preferred spin multiplicity of triplet seems to be viable catalysts for methane oxidation thanks to the corresponding lower energy barriers and higher stability of the obtained configurations. Our results provide insights into the nature of methane conversion and may serve as guidance for fabricating cost-effective graphene-based single atom catalysts.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000488957400004 Publication Date 2019-08-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0169-4332 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.387 Times cited 2 Open Access
Notes Approved Most recent IF: 3.387
Call Number UA @ admin @ c:irua:163695 Serial 6294
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Author Sozen, Y.; Eren, I.; Ozen, S.; Yagmurcukardes, M.; Sahin, H.
Title Interaction of Ge with single layer GaAs : from Ge-island nucleation to formation of novel stable monolayers Type A1 Journal article
Year 2020 Publication Applied Surface Science Abbreviated Journal Appl Surf Sci
Volume 505 Issue Pages 144218-7
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract In this study, reactivity of single-layer GaAs against Ge atoms is studied by means of ab initio density functional theory calculations. Firstly, it is shown that Ge atoms interact quite strongly with the GaAs layer which allows the formation of Ge islands while it hinders the growth of detached germanene monolayers. It is also predicted that adsorption of Ge atoms on GaAs single-layer lead to formation of two novel stable single-layer crystal structures, namely 1H-GaGeAs and 1H(A)-GaGeAs. Both the total energy optimizations and the calculated vibrational spectra indicate the dynamical stability of both single layer structures. Moreover, although both structures crystallize in 1H phase, 1H-GaGeAs and 1H(A)-GaGeAs exhibit distinctive vibrational features in their Raman spectra which is quite important for distinguishing the structures. In contrast to the semiconducting nature of single-layer GaAs, both polytypes of GaGeAs exhibit metallic behavior confirmed by the electronic band dispersions. Furthermore, the linear-elastic constants, in-plane stiffness and Poisson ratio, reveal the ultrasoft nature of the GaAs and GaGeAs structures and the rigidity of GaAs is found to be slightly enhanced via Ge adsorption. With their stable, ultra-thin and metallic properties, predicted single-layer GaGeAs structures can be promising candidates for nanoscale electronic and mechanical applications.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000510846500026 Publication Date 2019-11-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0169-4332 ISBN Additional Links UA library record; WoS full record
Impact Factor 6.7 Times cited Open Access
Notes ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid eInfrastructure). H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (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 postdoctoral fellowship (M.Y.). ; Approved Most recent IF: 6.7; 2020 IF: 3.387
Call Number UA @ admin @ c:irua:167733 Serial 6548
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Author Vishwakarma, M.; Agrawal, K.; Hadermann, J.; Mehta, B.R.
Title Investigating the effect of sulphurization on volatility of compositions in Cu-poor and Sn-rich CZTS thin films Type A1 Journal article
Year 2020 Publication Applied Surface Science Abbreviated Journal Appl Surf Sci
Volume 507 Issue Pages 145043
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract In the present work, the Cu-poor and Sn-rich CZTS thin films were prepared in order to study the volatility of Sn with respect to other components. Thin film compositions were kept intentionally Sn-rich to understand the behaviour of loss and segregation of Sn during sulphurization. The homogeneous composition distribution in precursor thin films turns heterogeneous with a change in morphology after sulphurization. The inability of identifying nanoscale secondary phases in CZTS thin film by conventional analytical techniques such as XRD and Raman, can be fulfilled by employing HAADF-STEM analysis. XPS and HAADF-STEM analyses provide the quantification of nanoscale secondary phases across the thin film and surface, respectively. The volatility of Sn was revealed in the form of segregation in the middle layer of CZTS cross-sectional lamella rather than loss to annealing atmosphere. It was observed that among the cations of CZTS, Sn segregates more than Cu, while Zn segregates least. The nanoscale spurious phases were observed to vary across different regions in the sulphurized CZTS sample. The reactive annealing lead to grain growth and formation of grain boundary features in the CZTS thin films, where annealing significantly modifies the potential difference and band bending at grain boundaries with respect to intra-grains.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000520021200053 Publication Date 2019-12-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0169-4332 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.7 Times cited 4 Open Access OpenAccess
Notes ; Authors acknowledges support provided by DST, India in the forms of InSOL project. We also acknowledge Dr. Indrani Mishra for XPS measurements and DST-FIST Raman facility for Raman measurements. Manoj Vishwakarma acknowledges IIT Delhi, New Delhi, India for MHRD fellowship. Prof. B.R. Mehta acknowledges the support of the Schlumberger chair professorship. ; Approved Most recent IF: 6.7; 2020 IF: 3.387
Call Number UA @ admin @ c:irua:168603 Serial 6552
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Author Bafekry, A.; Akgenc, B.; Shayesteh, S.F.; Mortazavi, B.
Title Tunable electronic and magnetic properties of graphene/carbon-nitride van der Waals heterostructures Type A1 Journal article
Year 2020 Publication Applied Surface Science Abbreviated Journal Appl Surf Sci
Volume 505 Issue Pages 144450-144459
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract In this paper, we explore the electronic properties of C3N, C3N4 and C4N3 and graphene (Gr) van der Waals heterostructures by conducing extensive first-principles calculations. The acquired results show that these heterostructures can show diverse electronic properties, such as the metal (Gr on C3N), semiconductor with narrow band gap (Gr on C3N4) and ferromagnetic-metal (Gr on C4N3). We furthermore explored the effect of vacancies, atom substitution, topological, antisite and Stone-Wales defects on the structural and electronic properties of considered heterostructures. Our results show that the vacancy defects introduce localized states near the Fermi level and create a local magnetic moment. The Gr/C3N heterostructures with the single and double vacancy defects exhibit a ferromagnetic-metal, while Stone-Wales defects show an indirect semiconductor with the band gap of 0.2 eV. The effects of adsorption and insertion of O, C, Be, Cr, Fe and Co atoms on the electronic properties of Gr/C3N have been also elaborately studied. Our results highlight that the electronic and magnetic properties of garphene/carbon-nitride lateral heterostructures can be effectively modified by point defects and impurities.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000510846500052 Publication Date 2019-11-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0169-4332 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.7 Times cited 26 Open Access
Notes ; ; Approved Most recent IF: 6.7; 2020 IF: 3.387
Call Number UA @ admin @ c:irua:167732 Serial 6638
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