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Author Sankaran, K.; Pourtois, G.; Degraeve, R.; Zahid, M.B.; Rignanese, G.-M.; Van Houdt, J. doi  openurl
  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 (down) 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 Houssa, M.; Scalise, E.; Sankaran, K.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. doi  openurl
  Title Electronic properties of hydrogenated silicene and germanene Type A1 Journal article
  Year 2011 Publication Applied physics letters Abbreviated Journal Appl Phys Lett  
  Volume 98 Issue 22 Pages 223107  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The electronic properties of hydrogenated silicene and germanene, so called silicane and germanane, respectively, are investigated using first-principles calculations based on density functional theory. Two different atomic configurations are found to be stable and energetically degenerate. Upon the adsorption of hydrogen, an energy gap opens in silicene and germanene. Their energy gaps are next computed using the HSE hybrid functional as well as the G(0)W(0) many-body perturbation method. These materials are found to be wide band-gap semiconductors, the type of gap in silicane (direct or indirect) depending on its atomic configuration. Germanane is predicted to be a direct-gap material, independent of its atomic configuration, with an average energy gap of about 3.2 eV, this material thus being potentially interesting for optoelectronic applications in the blue/violet spectral range. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3595682]  
  Address  
  Corporate Author Thesis  
  Publisher American Institute of Physics Place of Publication New York, N.Y. Editor  
  Language Wos 000291405700057 Publication Date 2011-06-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-6951; ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.411 Times cited 63 Open Access  
  Notes Approved Most recent IF: 3.411; 2011 IF: 3.844  
  Call Number UA @ lucian @ c:irua:105586 Serial 1003  
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Author Khalilov, U.; Pourtois, G.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C. pdf  doi
openurl 
  Title Reactive molecular dynamics simulations on SiO2-coated ultra-small Si-nanowires Type A1 Journal article
  Year 2013 Publication Nanoscale Abbreviated Journal Nanoscale  
  Volume 5 Issue 2 Pages 719-725  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The application of coreshell SiSiO2 nanowires as nanoelectronic devices strongly depends on their structure, which is difficult to tune precisely. In this work, we investigate the formation of the coreshell nanowires at the atomic scale, by reactive molecular dynamics simulations. The occurrence of two temperature-dependent oxidation mechanisms of ultra-small diameter Si-NWs is demonstrated. We found that control over the Si-core radius and the SiOx (x ≤ 2) oxide shell is possible by tuning the growth temperature and the initial Si-NW diameter. Two different structures were obtained, i.e., ultrathin SiO2 silica nanowires at high temperature and Si core|ultrathin SiO2 silica nanowires at low temperature. The transition temperature is found to linearly decrease with the nanowire curvature. Finally, the interfacial stress is found to be responsible for self-limiting oxidation, depending on both the initial Si-NW radius and the oxide growth temperature. These novel insights allow us to gain control over the exact morphology and structure of the wires, as is needed for their application in nanoelectronics.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Cambridge Editor  
  Language Wos 000313426200036 Publication Date 2012-11-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2040-3364;2040-3372; ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles  
  Impact Factor 7.367 Times cited 17 Open Access  
  Notes Approved Most recent IF: 7.367; 2013 IF: 6.739  
  Call Number UA @ lucian @ c:irua:102584 Serial 2824  
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Author Khalilov, U.; Pourtois, G.; van Duin, A.C.T.; Neyts, E.C. doi  openurl
  Title On the c-Si\mid a-SiO2 interface in hyperthermal Si oxidation at room temperature Type A1 Journal article
  Year 2012 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C  
  Volume 116 Issue 41 Pages 21856-21863  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The exact structure and properties of the Si vertical bar SiO2 interface are very important in microelectronics and photovoltaic devices such as metal-oxide-semiconductor field-effect transistors (MOSFETs) and solar cells. Whereas Si vertical bar SiO2 structures are traditionally produced by thermal oxidation, hyperthermal oxidation shows a number of promising advantages. However, the Si vertical bar SiO2 interface induced in hyperthermal Si oxidation has not been properly investigated yet. Therefore, in this work, the interface morphology and interfacial stresses during hyperthermal oxidation at room temperature are studied using reactive molecular dynamics simulations based on the ReaxFF potential. Interface thickness and roughness, as well as the bond length and bond angle distributions in the interface are discussed and compared with other models developed for the interfaces induced by traditional thermal oxidation. The formation of a compressive stress is observed. This compressive stress, which at the interface amounts about 2 GPa, significantly slows down the inward silica growth. This value is close to the experimental value in the Si vertical bar SiO2 interface obtained in traditional thermal oxidation.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000309902100026 Publication Date 2012-09-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447;1932-7455; ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited 27 Open Access  
  Notes Approved Most recent IF: 4.536; 2012 IF: 4.814  
  Call Number UA @ lucian @ c:irua:102167 Serial 2458  
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Author Phung, Q.M.; Vancoillie, S.; Delabie, A.; Pourtois, G.; Pierloot, K. doi  openurl
  Title Ruthenocene and cyclopentadienyl pyrrolyl ruthenium as precursors for ruthenium atomic layer deposition : a comparative study of dissociation enthalpies Type A1 Journal article
  Year 2012 Publication Theoretical chemistry accounts : theory, computation, and modeling Abbreviated Journal Theor Chem Acc  
  Volume 131 Issue 7 Pages 1238  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract RuCp2 (ruthenocene) and RuCpPy (cyclopentadienyl pyrrolyl ruthenium) complexes are used in ruthenium (Ru) atomic layer deposition (ALD) but exhibit a markedly different reactivity with respect to the substrate and co-reactant. In search of an explanation, we report here the results of a comparative study of the heterolytic and homolytic dissociation enthalpy of these two ruthenium complexes, making use of either density functional theory (DFT) or multiconfigurational perturbation theory (CASPT2). While both methods predict distinctly different absolute dissociation enthalpies, they agree on the relative values between both molecules. A reduced heterolytic dissociation enthalpy is obtained for RuCpPy compared to RuCp2, although the difference obtained from CASPT2 (19.9 kcal/mol) is slightly larger than the one obtained with any of the DFT functionals (around 17 kcal/mol). Both methods also agree on the more pronounced stability of the Cp- ligand in RuCpPy than in RuCp2 (by around 9 kcal/mol with DFT and by 6 kcal/mol with CASPT2).  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000307274300003 Publication Date 2012-07-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1432-881X;1432-2234; ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.89 Times cited 5 Open Access  
  Notes Approved Most recent IF: 1.89; 2012 IF: 2.233  
  Call Number UA @ lucian @ c:irua:101139 Serial 2935  
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Author Sorée, B.; Magnus, W.; Szepieniec, M.; Vandenbreghe, W.; Verhulst, A.; Pourtois, G.; Groeseneken, G.; de Gendt, S.; Heyns, M. openurl 
  Title Novel device concepts for nanotechnology : the nanowire pinch-off FET and graphene tunnelFET Type A2 Journal article
  Year 2010 Publication ECS transactions Abbreviated Journal  
  Volume 28 Issue Pages 15-26  
  Keywords A2 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract We explain the basic operation of a nanowire pinch-off FET and graphene nanoribbon tunnelFET. For the nanowire pinch-off FET we construct an analytical model to obtain the threshold voltage as a function of radius and doping density. We use the gradual channel approximation to calculate the current-voltage characteristics of this device and we show that the nanowire pinch-off FET has a subthreshold slope of 60 mV/dec and good ION and ION/IOFF ratios. For the graphene nanoribbon tunnelFET we show that an improved analytical model yields more realistic results for the transmission probability and hence the tunneling current. The first simulation results for the graphene nanoribbon tunnelFET show promising subthreshold slopes.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1938-5862 ISBN Additional Links (down) UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:89510 Serial 2375  
Permanent link to this record
 
 
Author Sankaran, K.; Clima, S.; Mees, M.; Adelmann, C.; Tokei, Z.; Pourtois, G. openurl 
  Title Exploring alternative metals to Cu and W for interconnects : an ab initio Insight Type P1 Proceeding
  Year 2014 Publication 2014 Ieee International Interconnect Technology Conference / Advanced Metallization Conference (iitc/amc) Abbreviated Journal  
  Volume Issue Pages 193-195  
  Keywords P1 Proceeding; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The properties of alternative metals to Cu and W for interconnect applications are reviewed based on first-principles simulations and benchmarked in terms of intrinsic bulk resistivity and electromigration.  
  Address  
  Corporate Author Thesis  
  Publisher Ieee Place of Publication New york Editor  
  Language Wos Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 978-1-4799-5018-8 ISBN Additional Links (down) UA library record; WoS full record;  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:127034 Serial 1149  
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Author Adelmann, C.; Wen, L.G.; Peter, A.P.; Pourtois, G.; et al. openurl 
  Title Alternative metals for advanced interconnects Type P1 Proceeding
  Year 2014 Publication 2014 Ieee International Interconnect Technology Conference / Advanced Metallization Conference (iitc/amc) Abbreviated Journal  
  Volume Issue Pages 173-175  
  Keywords P1 Proceeding; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract We discuss the selection criteria for alternative metals in order to fulfill the requirements necessary for interconnects at half pitch values below 10 nm. The performance of scaled interconnects using transition metal germanides and CoAl alloys as metallization are studied and compared to conventional Cu and W interconnects.  
  Address  
  Corporate Author Thesis  
  Publisher Ieee Place of Publication New york Editor  
  Language Wos Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 978-1-4799-5018-8 ISBN Additional Links (down) UA library record; WoS full record;  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:127033 Serial 91  
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