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Author | Bercx, M.; Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
Title | First-principles analysis of the spectroscopic limited maximum efficiency of photovoltaic absorber layers for CuAu-like chalcogenides and silicon | Type | A1 Journal article | ||
Year | 2016 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 18 | Issue | 18 | Pages | 20542-20549 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | Chalcopyrite semiconductors are of considerable interest for application as absorber layers in thin-film photovoltaic cells. When growing films of these compounds, however, they are often found to contain CuAu-like domains, a metastable phase of chalcopyrite. It has been reported that for CuInS2, the presence of the CuAu-like phase improves the short circuit current of the chalcopyrite-based photovoltaic cell. We investigate the thermodynamic stability of both phases for a selected list of I-III-VI2 materials using a first-principles density functional theory approach. For the CuIn-VI2 compounds, the difference in formation energy between the chalcopyrite and CuAu-like phase is found to be close to 2 meV per atom, indicating a high likelihood of the presence of CuAu-like domains. Next, we calculate the spectroscopic limited maximum efficiency (SLME) of the CuAu-like phase and compare the results with those of the corresponding chalcopyrite phase. We identify several candidates with a high efficiency, such as CuAu-like CuInS2, for which we obtain an SLME of 29% at a thickness of 500 nm. We observe that the SLME can have values above the Shockley-Queisser (SQ) limit, and show that this can occur because the SQ limit assumes the absorptivity to be a step function, thus overestimating the radiative recombination in the detailed balance approach. This means that it is possible to find higher theoretical efficiencies within this framework simply by calculating the J-V characteristic with an absorption spectrum. Finally, we expand our SLME analysis to indirect band gap absorbers by studying silicon, and find that the SLME quickly overestimates the reverse saturation current of indirect band gap materials, drastically lowering their calculated efficiency. | ||||
Address | EMAT & CMT groups, Department of Physics, University of Antwerp, Campus Groenenborger, Groenenborgerlaan 171, 2020 Antwerp, Belgium. marnik.bercx@uantwerpen.be | ||||
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Publisher | Place of Publication | Editor | |||
Language | English | Wos | 000381428600058 | Publication Date | 2016-07-08 |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 34 | Open Access | |
Notes | We acknowledge financial support of FWO-Vlaanderen through projects G.0150.13N and G.0216.14N and ERA-NET RUS Plus/FWO, Grant G0D6515N. 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 FWO FWOVlaanderen. | Approved | Most recent IF: 4.123 | ||
Call Number | c:irua:135091 | Serial | 4112 | ||
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Author | Aierken, Y.; Leenaerts, O.; Peeters, F.M. | ||||
Title | A first-principles study of stable few-layer penta-silicene | Type | A1 Journal article | ||
Year | 2016 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 18 | Issue | 18 | Pages | 18486-18492 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Recently penta-graphene was proposed as a stable two-dimensional carbon allotrope consisting of a single layer of interconnected carbon pentagons [Zhang et al., PNAS, 2015, 112, 2372]. Its silicon counterpart, penta-silicene, however, is not stable. In this work, we show that multilayers of penta-silicene form stable materials with semiconducting or metallic properties, depending on the stacking mode. We demonstrate their dynamic stability through their phonon spectrum and using molecular dynamics. A particular type of bilayer penta-silicene is found to have lower energy than all of the known hexagonal silicene bilayers and forms therefore the most stable bilayer silicon material predicted so far. The electronic and mechanical properties of these new silicon allotropes are studied in detail and their behavior under strain is investigated. We demonstrate that strain can be used to tune its band gap. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000379486200077 | Publication Date | 2016-06-15 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 42 | Open Access | |
Notes | ; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government-department EWI. ; | Approved | Most recent IF: 4.123 | ||
Call Number | UA @ lucian @ c:irua:134942 | Serial | 4132 | ||
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Author | Çakir, D.; Peeters, F.M. | ||||
Title | Fluorographane : a promising material for bipolar doping of MoS2 | Type | A1 Journal article | ||
Year | 2015 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 17 | Issue | 17 | Pages | 27636-27641 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Using first principles calculations we investigate the structural and electronic properties of interfaces between fluorographane and MoS2. Unsymmetrical functionalization of graphene with H and F results in an intrinsic dipole moment perpendicular to the plane of the buckled graphene skeleton. Depending on the orientation of this dipole moment, the electronic properties of a physically absorbed MoS2 monolayer can be switched from n-to p-type or vice versa. We show that one can realize vanishing n-type/p-type Schottky barrier heights when contacting MoS2 to fluorographane. By applying a perpendicular electric field, the size of the Schottky barrier and the degree of doping can be tuned. Our calculations indicate that a fluorographane monolayer is a promising candidate for bipolar doping of MoS2, which is vital in the design of novel technological applications based on two-dimensional materials. | ||||
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Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000363193800043 | Publication Date | 2015-09-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 7 | Open Access | |
Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRGrid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. ; | Approved | Most recent IF: 4.123; 2015 IF: 4.493 | ||
Call Number | UA @ lucian @ c:irua:129477 | Serial | 4182 | ||
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Author | Calizzi, M.; Venturi, F.; Ponthieu, M.; Cuevas, F.; Morandi, V.; Perkisas, T.; Bals, S.; Pasquini, L. | ||||
Title | Gas-phase synthesis of Mg-Ti nanoparticles for solid-state hydrogen storage | Type | A1 Journal article | ||
Year | 2016 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 18 | Issue | 18 | Pages | 141-148 |
Keywords | A1 Journal article; Engineering Management (ENM); Electron microscopy for materials research (EMAT) | ||||
Abstract | Mg-Ti nanostructured samples with different Ti contents were prepared via compaction of nanoparticles grown by inert gas condensation with independent Mg and Ti vapour sources. The growth set-up offered the option to perform in situ hydrogen absorption before compaction. Structural and morphological characterisation was carried out by X-ray diffraction, energy dispersive spectroscopy and electron microscopy. The formation of an extended metastable solid solution of Ti in hcp Mg was detected up to 15 at% Ti in the as-grown nanoparticles, while after in situ hydrogen absorption, phase separation between MgH2 and TiH2 was observed. At a Ti content of 22 at%, a metastable Mg-Ti-H fcc phase was observed after in situ hydrogen absorption. The co-evaporation of Mg and Ti inhibited nanoparticle coalescence and crystallite growth in comparison with the evaporation of Mg only. In situ hydrogen absorption was beneficial to subsequent hydrogen behaviour, studied by high pressure differential scanning calorimetry and isothermal kinetics. A transformed fraction of 90% was reached within 100 s at 300 degrees C during both hydrogen absorption and desorption. The enthalpy of hydride formation was not observed to differ from bulk MgH2. | ||||
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Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000368755500014 | Publication Date | 2015-11-05 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 31 | Open Access | Not_Open_Access |
Notes | ; Part of this work was supported by the COST Action MP1103 “Nanostructured materials for solid-state hydrogen storage”. ; | Approved | Most recent IF: 4.123 | ||
Call Number | UA @ lucian @ c:irua:131589 | Serial | 4184 | ||
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Author | Kang, J.; Sahin, H.; Peeters, F.M. | ||||
Title | Mechanical properties of monolayer sulphides : a comparative study between MoS2, HfS2 and TiS3 | Type | A1 Journal article | ||
Year | 2015 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 17 | Issue | 17 | Pages | 27742-27749 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The in-plane stiffness (C), Poisson's ratio (nu), Young's modulus and ultimate strength (sigma) along two different crystallographic orientations are calculated for the single layer crystals: MoS2, HfS2 and TiS3 in 1H, 1T and monoclinic phases. We find that MoS2 and HfS2 have isotropic in-plane stiffnesses of 124.24 N m(-1) and 79.86 N m(-1), respectively. While for TiS3 the in-plane stiffness is highly anisotropic due to its monoclinic structure, with C-x = 83.33 N m(-1) and C-y = 133.56 N m(-1) (x and y are parallel to its longer and shorter in-plane lattice vectors.). HfS2 which is in the 1T phase has the smallest anisotropy in its ultimate strength, whereas TiS3 in the monoclinic phase has the largest. Along the armchair direction MoS2 has the largest sigma of 23.48 GPa, whereas along y TiS3 has the largest sigma of 18.32 GPa. We have further analyzed the band gap response of these materials under uniaxial tensile strain, and find that they exhibit different behavior. Along both armchair and zigzag directions, the band gap of MoS2 (HfS2) decreases (increases) as strain increases, and the response is almost isotropic. For TiS3, the band gap decreases when strain is along x, while if strain is along y, the band gap increases first and then decreases beyond a threshold strain value. The different characteristics observed in these sulphides with different structures shed light on the relationship between the structure and properties, which is useful for applications in nanotechnology. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000363193800055 | Publication Date | 2015-09-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 83 | Open Access | |
Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Super-computer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus-Long Marie Curie Fellowship, and J.K. by a FWO Pegasus-Short Marie Curie Fellowship. ; | Approved | Most recent IF: 4.123; 2015 IF: 4.493 | ||
Call Number | UA @ lucian @ c:irua:129478 | Serial | 4204 | ||
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Author | Yagmurcukardes, M.; Horzum, S.; Torun, E.; Peeters, F.M.; Senger, R.T. | ||||
Title | Nitrogenated, phosphorated and arsenicated monolayer holey graphenes | Type | A1 Journal article | ||
Year | 2016 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 18 | Issue | 18 | Pages | 3144-3150 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Motivated by a recent experiment that reported the synthesis of a new 2D material nitrogenated holey graphene (C2N) [Mahmood et al., Nat. Commun., 2015, 6, 6486], the electronic, magnetic, and mechanical properties of nitrogenated (C2N), phosphorated (C2P) and arsenicated (C2As) monolayer holey graphene structures are investigated using first-principles calculations. Our total energy calculations indicate that, similar to the C2N monolayer, the formation of the other two holey structures are also energetically feasible. Calculated cohesive energies for each monolayer show a decreasing trend going from the C2N to C2As structure. Remarkably, all the holey monolayers considered are direct band gap semiconductors. Regarding the mechanical properties (in-plane stiffness and Poisson ratio), we find that C2N has the highest in-plane stiffness and the largest Poisson ratio among the three monolayers. In addition, our calculations reveal that for the C2N, C2P and C2As monolayers, creation of N and P defects changes the semiconducting behavior to a metallic ground state while the inclusion of double H impurities in all holey structures results in magnetic ground states. As an alternative to the experimentally synthesized C2N, C2P and C2As are mechanically stable and flexible semiconductors which are important for potential applications in optoelectronics. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000369506000095 | Publication Date | 2015-12-22 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 36 | Open Access | |
Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). ; | Approved | Most recent IF: 4.123 | ||
Call Number | UA @ lucian @ c:irua:132313 | Serial | 4214 | ||
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Author | Matsubara, M.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
Title | Doping anatase TiO2with group V-b and VI-b transition metal atoms: a hybrid functional first-principles study | Type | A1 Journal article | ||
Year | 2017 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 19 | Issue | 19 | Pages | 1945-1952 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | We investigate the role of transition metal atoms of group V-b (V, Nb, Ta) and VI-b (Cr, Mo, W) as n- or p-type dopants in anatase TiO$2$ using thermodynamic principles and density functional theory with the Heyd-Scuseria-Ernzerhof HSE06 hybrid functional. The HSE06 functional provides a realistic value for the band gap, which ensures a correct classification of dopants as shallow or deep donors or acceptors. Defect formation energies and thermodynamic transition levels are calculated taking into account the constraints imposed by the stability of TiO$2$ and the solubility limit of the impurities. Nb, Ta, W and Mo are identified as shallow donors. Although W provides two electrons, Nb and Ta show a considerable lower formation energy, in particular under O-poor conditions. Mo donates in principle one electron, but under specific conditions can turn into a double donor. V impurities are deep donors and Cr shows up as an amphoteric defect, thereby acting as an electron trapping center in n-type TiO$_2$ especially under O-rich conditions. A comparison with the available experimental data yields excellent agreement. |
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000394426400027 | Publication Date | 2016-12-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 19 | Open Access | OpenAccess |
Notes | We gratefully acknowledge financial support from the IWTVlaanderenthrough projects G.0191.08 and G.0150.13, and the BOF-NOI of 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. M. M. acknowledges financial support from the GOA project ‘‘XANES meets ELNES’’ of the University of Antwerp. | Approved | Most recent IF: 4.123 | ||
Call Number | EMAT @ emat @ c:irua:140835 | Serial | 4421 | ||
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Author | Aierken, Y.; Çakir, D.; Peeters, F.M. | ||||
Title | Strain enhancement of acoustic phonon limited mobility in monolayer TiS3 | Type | A1 Journal article | ||
Year | 2016 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 18 | Issue | 18 | Pages | 14434-14441 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Strain engineering is an effective way to tune the intrinsic properties of a material. Here, we show by using first-principles calculations that both uniaxial and biaxial tensile strain applied to monolayer TiS3 are able to significantly modify its intrinsic mobility. From the elastic modulus and the phonon dispersion relation we determine the tensile strain range where structure dynamical stability of the monolayer is guaranteed. Within this region, we find more than one order of enhancement of the acoustic phonon limited mobility at 300 K (100 K), i.e. from 1.71 x 10(4) (5.13 x 10(4)) cm(2) V-1 s(-1) to 5.53 x 10(6) (1.66 x 10(6)) cm(2) V-1 s(-1). The degree of anisotropy in both mobility and effective mass can be tuned by using tensile strain. Furthermore, we can either increase or decrease the band gap of TiS3 monolayer by applying strain along different crystal directions. This property allows us to use TiS3 not only in electronic but also in optical applications. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000378102700036 | Publication Date | 2016-05-05 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 24 | Open Access | |
Notes | ; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-V1). Computational resources were provided by 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-department EWI. ; | Approved | Most recent IF: 4.123 | ||
Call Number | UA @ lucian @ c:irua:134628 | Serial | 4250 | ||
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Author | Mees, M.J.; Pourtois, G.; Rosciano, F.; Put, B.; Vereecken, P.M.; Stesmans, A. | ||||
Title | First-principles material modeling of solid-state electrolytes with the spinel structure | Type | A1 Journal article | ||
Year | 2014 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | Issue | Pages | |||
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Ionic diffusion through the novel (AlxMg1-2xLix)Al2O4 spinel electrolyte is investigated using first-principles calculations, combined with the Kinetic Monte Carlo algorithm. We observe that the ionic diffusion increases with the lithium content x. Furthermore, the structural parameters, formation enthalpies and electronic structures of (AlxMg1-2xLix)Al2O4 are calculated for various stoichiometries. The overall results indicate the (AlxMg1-2xLix)Al2O4 stoichiometries x = 0.2...0.3 as most promising. The (AlxMg1-2xLix)Al2O4 electrolyte is a potential candidate for the all-spinel solid-state battery stack, with the material epitaxially grown between well-known spinel electrodes, such as LiyMn2O4 and Li4+3yTi5O12 (y = 0...1). Due to their identical crystal structure, a good electrolyte-electrode interface is expected. | ||||
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Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000332395700048 | Publication Date | 2014-02-07 | |
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 | 8 | Open Access | |
Notes | Approved | Most recent IF: 4.123; 2014 IF: 4.493 | |||
Call Number | UA @ lucian @ c:irua:128893 | Serial | 4520 | ||
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Author | Shirazi, M.; Bogaerts, A.; Neyts, E.C. | ||||
Title | A DFT study of H-dissolution into the bulk of a crystalline Ni(111) surface: a chemical identifier for the reaction kinetics | Type | A1 Journal article | ||
Year | 2017 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 19 | Issue | 19 | Pages | 19150-19158 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | In this study, we investigated the diffusion of H-atoms to the subsurface and their further diffusion into the bulk of a Ni(111) crystal by means of density functional theory calculations in the context of thermal and plasma-assisted catalysis. The H-atoms at the surface can originate from the dissociative adsorption of H2 or CH4 molecules, determining the surface H-coverage. When a threshold H-coverage is passed, corresponding to 1.00 ML for the crystalline Ni(111) surface, the surface-bound H-atoms start to diffuse to the subsurface. A similar threshold coverage is observed for the interstitial H-coverage. Once the interstitial sites are filled up with a coverage above 1.00 ML of H, dissolution of interstitial H-atoms to the layer below the interstitial sites will be initiated. Hence, by applying a high pressure or inducing a reactive plasma and high temperature, increasing the H-flux to the surface, a large amount of hydrogen can diffuse in a crystalline metal like Ni and can be absorbed. The formation of metal hydride may modify the entire reaction kinetics of the system. Equivalently, the H-atoms in the bulk can easily go back to the surface and release a large amount of heat. In a plasma process, H-atoms are formed in the plasma, and therefore the energy barrier for dissociative adsorption is dismissed, thus allowing achievement of the threshold coverage without applying a high pressure as in a thermal process. As a result, depending on the crystal plane and type of metal, a large number of H-atoms can be dissolved (absorbed) in the metal catalyst, explaining the high efficiency of plasma-assisted catalytic reactions. Here, the mechanism of H-dissolution is established as a chemical identifier for the investigation of the reaction kinetics of a chemical process. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000406334300034 | Publication Date | 2017-06-22 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 10 | Open Access | OpenAccess |
Notes | Financial support from the Reactive Atmospheric Plasma processIng – eDucation (RAPID) network, through the EU 7th Framework Programme (grant agreement no. 606889), is gratefully acknowledged. The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government department (EWI) and the Universiteit Antwerpen. | Approved | Most recent IF: 4.123 | ||
Call Number | PLASMANT @ plasmant @ c:irua:144794 | Serial | 4633 | ||
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Author | Momot, A.; Amini, M.N.; Reekmans, G.; Lamoen, D.; Partoens, B.; Slocombe, D.R.; Elen, K.; Adriaensens, P.; Hardy, A.; Van Bael, M.K. | ||||
Title | A novel explanation for the increased conductivity in annealed Al-doped ZnO: an insight into migration of aluminum and displacement of zinc | Type | A1 Journal article | ||
Year | 2017 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 19 | Issue | 40 | Pages | 27866-27877 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | A combined experimental and first-principles study is performed to study the origin of conductivity in ZnO:Al nanoparticles synthesized under controlled conditions via a reflux route using benzylamine as a solvent. The experimental characterization of the samples by Raman, nuclear magnetic resonance (NMR) and conductivity measurements indicates that upon annealing in nitrogen, the Al atoms at interstitial positions migrate to the substitutional positions, creating at the same time Zn interstitials. We provide evidence for the fact that the formed complex of AlZn and Zni corresponds to the origin of the Knight shifted peak (KS) we observe in 27Al NMR. As far as we know, the role of this complex has not been discussed in the literature to date. However, our first-principles calculations show that such a complex is indeed energetically favoured over the isolated Al interstitial positions. In our calculations we also address the charge state of the Al interstitials. Further, Zn interstitials can migrate from Al_Zn and possibly also form Zn clusters, leading to the observed increased conductivity. |
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000413290500073 | Publication Date | 2017-10-09 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 26 | Open Access | OpenAccess |
Notes | We want to thank the Interuniversity Attraction Poles Programme (P7/05) initiated by the Belgian Science Policy Office (BELSPO) for the financial support. We also acknowledge the Research Foundation Flanders (FWO-Vlaanderen) for support via the MULTIMAR WOG project and under project No. G018914. The computational parts were carried out using the HPC infrastructure at the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, supported financially by the Hercules foundation and the Flemish Government (EWI Department). | Approved | Most recent IF: 4.123 | ||
Call Number | EMAT @ emat @c:irua:146878 | Serial | 4760 | ||
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Author | Sanchez-Barriga, J.; Ogorodnikov, I.I.; Kuznetsov, M.V.; Volykhov, A.A.; Matsui, F.; Callaert, C.; Hadermann, J.; Verbitskiy, N.I.; Koch, R.J.; Varykhalov, A.; Rader, O.; Yashina, L.V. | ||||
Title | Observation of hidden atomic order at the interface between Fe and topological insulator Bi2Te3 | Type | A1 Journal article | ||
Year | 2017 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 19 | Issue | 45 | Pages | 30520-30532 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | <script type='text/javascript'>document.write(unpmarked('To realize spintronic devices based on topological insulators (TIs), well-defined interfaces between magnetic metals and TIs are required. Here, we characterize atomically precisely the interface between the 3d transition metal Fe and the TI Bi2Te3 at different stages of its formation. Using photoelectron diffraction and holography, we show that after deposition of up to 3 monolayers Fe on Bi2Te3 at room temperature, the Fe atoms are ordered at the interface despite the surface disorder revealed by our scanning-tunneling microscopy images. We find that Fe occupies two different sites: a hollow adatom deeply relaxed into the Bi2Te3 quintuple layers and an interstitial atom between the third (Te) and fourth (Bi) atomic layers. For both sites, our core-level photoemission spectra and density-functional theory calculations demonstrate simultaneous chemical bonding of Fe to both Te and Bi atoms. We further show that upon deposition of Fe up to a thickness of 20 nm, the Fe atoms penetrate deeper into the bulk forming a 2-5 nm interface layer containing FeTe. In addition, excessive Bi is pushed down into the bulk of Bi2Te3 leading to the formation of septuple layers of Bi3Te4 within a distance of similar to 25 nm from the interface. Controlling the magnetic properties of the complex interface structures revealed by our work will be of critical importance when optimizing the efficiency of spin injection in TI-based devices.')); | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000416054400023 | Publication Date | 2017-10-24 | |
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 | 4 | Open Access | OpenAccess |
Notes | ; The authors acknowledge financial support within the bilateral program “Russian-German Laboratory at BESSY II” and thank Helmholtz Zentrum Berlin for granting access to the beamlines RGBL, UE112-PGM2a and U49-PGM1. The Supercomputing Center of Lomonosov Moscow State University is gratefully acknowledged for granting access to the “Lomonosov” supercomputer. The work was partially supported by DFG priority program SPP 1666, Impuls- und Vernetzungsfonds der Helmholtz-Gemeinschaft (Grant No. HRJRG-408) and Russian Foundation for Basic Research (Grants No. 13-02-91327 and No. 16-29-06410). C. C. acknowledges support from the University of Antwerp through the BOF grant 31445. The authors thank Dr Vera Neudachina, Daria Tsukanova, Dr Elmar Kataev and Dr Maria Batuk for their support during the XPS and TEM experiments. ; | Approved | Most recent IF: 4.123 | ||
Call Number | UA @ lucian @ c:irua:147659 | Serial | 4888 | ||
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Author | Bal, K.M.; Neyts, E.C. | ||||
Title | Modelling molecular adsorption on charged or polarized surfaces: a critical flaw in common approaches | Type | A1 Journal article | ||
Year | 2018 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 20 | Issue | 13 | Pages | 8456-8459 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | A number of recent computational material design studies based on density functional theory (DFT) calculations have put forward a new class of materials with electrically switchable chemical characteristics that can be exploited in the development of tunable gas storage and electrocatalytic applications. We find systematic flaws in almost every computational study of gas adsorption on polarized or charged surfaces, stemming from an improper and unreproducible treatment of periodicity, leading to very large errors of up to 3 eV in some cases. Two simple corrective procedures that lead to consistent results are proposed, constituting a crucial course correction to the research in the field. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000428779700007 | Publication Date | 2018-03-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 8 | Open Access | OpenAccess |
Notes | K. M. B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Research Foundation – Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government – department EWI. | Approved | Most recent IF: 4.123 | ||
Call Number | PLASMANT @ plasmant @c:irua:150357 | Serial | 4916 | ||
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Author | Serrano-Sevillano, J.; Reynaud, M.; Saracibar, A.; Altantzis, T.; Bals, S.; van Tendeloo, G.; Casas-Cabanas, M. | ||||
Title | Enhanced electrochemical performance of Li-rich cathode materials through microstructural control | Type | A1 Journal article | ||
Year | 2018 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 20 | Issue | 20 | Pages | 23112-23122 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | The microstructural complexity of Li-rich cathode materials has so far hampered understanding the critical link between size, morphology and structural defects with both capacity and voltage fadings that this family of materials exhibits. Li2MnO3 is used here as a model material to extract reliable structure–property relationships that can be further exploited for the development of high-performing and long-lasting Li-rich oxides. A series of samples with microstructural variability have been prepared and thoroughly characterized using the FAULTS software, which allows quantification of planar defects and extraction of average crystallite sizes. Together with transmission electron microscopy (TEM) and density functional theory (DFT) results, the successful application of FAULTS analysis to Li2MnO3 has allowed rationalizing the synthesis conditions and identifying the individual impact of concurrent microstructural features on both voltage and capacity fadings, a necessary step for the development of high-capacity Li-ion cathode materials with enhanced cycle life. |
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000445220500071 | Publication Date | 2018-08-24 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 36 | Open Access | OpenAccess |
Notes | This work was supported by the Spanish Ministerio de la Economı´a y de la Competitividad through the project IONSTORE (MINECO ref. ENE2016-81020-R). The research leading to these results has received funding from the European Union Seventh Framework Programme under Grant Agreement 312483 – ESTEEM2 (Integrated Infrastructure Initiative-I3). JSS and AS are grateful for computing time provided by the Spanish i2Basque Centers. MR acknowledges the Spanish State for its financial support through her post-doctoral grant Juan de la Cierva – Formacio´n (MINECO ref. FJCI-2014-19990) and her international mobility grant Jose´ Castillejos (MECD ref. CAS15/00354). S. B. acknowledges funding from the European Research Council (ERC starting grant #335078 Colouratom) and T. A. a postdoctoral grant from the Research Foundation Flanders (FWO). (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); ecas_sara | Approved | Most recent IF: 4.123 | ||
Call Number | EMAT @ emat @c:irua:154782UA @ admin @ c:irua:154782 | Serial | 5062 | ||
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Author | Mefford, J.T.; Kurilovich, A.A.; Saunders, J.; Hardin, W.G.; Abakumov, A.M.; Forslund, R.P.; Bonnefont, A.; Dai, S.; Johnston, K.P.; Stevenson, K.J. | ||||
Title | Decoupling the roles of carbon and metal oxides on the electrocatalytic reduction of oxygen on La1-xSrxCoO3-\delta perovskite composite electrodes | Type | A1 Journal article | ||
Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 21 | Issue | 6 | Pages | 3327-3338 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Perovskite oxides are active room-temperature bifunctional oxygen electrocatalysts in alkaline media, capable of performing the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) with lower combined overpotentials relative to their precious metal counterparts. However, their semiconducting nature necessitates the use of activated carbons as conductive supports to generate applicably relevant current densities. In efforts to advance the performance and theory of oxide electrocatalysts, the chemical and physical properties of the oxide material often take precedence over contributions from the conductive additive. In this work, we find that carbon plays an important synergistic role in improving the performance of La1-xSrxCoO3- (0 x 1) electrocatalysts through the activation of O-2 and spillover of radical oxygen intermediates, HO2- and O-2(-), which is further reduced through chemical decomposition of HO2- on the perovskite surface. Through a combination of thin-film rotating disk electrochemical characterization of the hydrogen peroxide intermediate reactions (hydrogen peroxide reduction reaction (HPRR), hydrogen peroxide oxidation reaction (HPOR)) and oxygen reduction reaction (ORR), surface chemical analysis, HR-TEM, and microkinetic modeling on La1-xSrxCoO3- (0 x 1)/carbon (with nitrogen and non-nitrogen doped carbons) composite electrocatalysts, we deconvolute the mechanistic aspects and contributions to reactivity of the oxide and carbon support. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000459584900049 | Publication Date | 2019-01-18 | |
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 | 5 | Open Access | OpenAccess |
Notes | ; Financial support for this work was provided by the R. A. Welch Foundation (grants F-1529 and F-1319). S. D. was supported as part of the Fluid Interface Reactions, Structures and Transport (FIRST) Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, and Office of Basic Energy Sciences. ; | Approved | Most recent IF: 4.123 | ||
Call Number | UA @ admin @ c:irua:158625 | Serial | 5244 | ||
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Author | Dabral, A.; Lu, A.K.A.; Chiappe, D.; Houssa, M.; Pourtois, G. | ||||
Title | A systematic study of various 2D materials in the light of defect formation and oxidation | Type | A1 Journal article | ||
Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 21 | Issue | 3 | Pages | 1089-1099 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The thermodynamic aspects of various 2D materials are explored using Density Functional Theory (DFT). Various metal chalcogenides (MX2, M = metal, chalcogen X = S, Se, Te) are investigated with respect to their interaction and stability under different ambient conditions met in the integration process of a transistor device. Their interaction with high- dielectrics is also addressed, in order to assess their possible integration in Complementary Metal Oxide Semiconductor (CMOS) field effect transistors. 2D materials show promise for high performance nanoelectronic devices, but the presence of defects (vacancies, grain boundaries,...) can significantly impact their electronic properties. To assess the impact of defects, their enthalpies of formation and their signature levels in the density of states have been studied. We find, consistently with literature reports, that chalcogen vacancies are the most likely source of defects. It is shown that while pristine 2D materials are in general stable whenever set in contact with different ambient atmospheres, the presence of defective sites affects the electronic properties of the 2D materials to varying degrees. We observe that all the 2D materials studied in the present work show strong reactivity towards radical oxygen plasma treatments while reactivity towards other common gas phase chemical such as O-2 and H2O and groups present at the high- surface varies significantly between species. While energy band-gaps, effective masses and contact resistivities are key criteria in selection of 2D materials for scaled CMOS and tunneling based devices, the phase and ambient stabilities might also play a very important role in the development of reliable nanoelectronic applications. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000456147000009 | Publication Date | 2018-12-19 | |
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 | 1 | Open Access | Not_Open_Access |
Notes | Approved | Most recent IF: 4.123 | |||
Call Number | UA @ admin @ c:irua:156715 | Serial | 5267 | ||
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Author | Bafekry, A.; Shayesteh, S.F.; Peeters, F.M. | ||||
Title | Introducing novel electronic and magnetic properties in C3N nanosheets by defect engineering and atom substitution | Type | A1 Journal article | ||
Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 21 | Issue | 37 | Pages | 21070-21083 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Using first-principles calculations the effect of topological defects, vacancies, Stone-Wales and anti-site and substitution of atoms, on the structure and electronic properties of monolayer C3N are investigated. Vacancy defects introduce localized states near the Fermi level and a local magnetic moment. While pristine C3N is an indirect semiconductor with a 0.4 eV band gap, with substitution of O, S and Si atoms for C, it remains a semiconductor with a band gap in the range 0.25-0.75 eV, while it turns into a metal with H, Cl, B, P, Li, Na, K, Be and Mg substitution. With F substitution, it becomes a dilute-magnetic semiconductor, while with Ca substitution it is a ferromagnetic-metal. When replacing the N host atom, C3N turns into: a metal (H, O, S, C, Si, P, Li and Be), ferromagnetic-metal (Mg), half-metal (Ca) and spin-glass semiconductor (Na and K). Moreover, the effects of charging and strain on the electronic properties of Na atom substitution in C3N are investigated. We found that the magnetic moment decreases or increases depending on the type and size of strain (tensile or compression). Our study shows how the band gap and magnetism in monolayer C3N can be tuned by introducing defects and atom substitution. The so engineered C3N can be a good candidate for future low dimensional devices. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000489984200050 | Publication Date | 2019-09-09 | |
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 | 59 | Open Access | |
Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl). ; | Approved | Most recent IF: 4.123 | ||
Call Number | UA @ admin @ c:irua:163732 | Serial | 5418 | ||
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Author | de Aquino, B.R.H.; Ghorbanfekr-Kalashami, H.; Neek-Amal, M.; Peeters, F.M. | ||||
Title | Ionized water confined in graphene nanochannels | Type | A1 Journal article | ||
Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 21 | Issue | 18 | Pages | 9285-9295 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | When confined between graphene layers, water behaves differently from the bulk and exhibits unusual properties such as fast water flow and ordering into a crystal. The hydrogen-bonded network is affected by the limited space and by the characteristics of the confining walls. The presence of an extraordinary number of hydronium and hydroxide ions in narrow channels has the following effects: (i) they affect water permeation through the channel, (ii) they may interact with functional groups on the graphene oxide surface and on the edges, and (iii) they change the thermochemistry of water, which are fundamentally important to understand, especially when confined water is subjected to an external electric field. Here we study the physical properties of water when confined between two graphene sheets and containing hydronium and hydroxide. We found that: (i) there is a disruption in the solvation structure of the ions, which is also affected by the layered structure of confined water, (ii) hydronium and hydroxide occupy specific regions inside the nanochannel, with a prevalence of hydronium (hydroxide) ions at the edges (interior), and (iii) ions recombine more slowly in confined systems than in bulk water, with the recombination process depending on the channel height and commensurability between the size of the molecules and the nanochannel height – a decay of 20% (40%) in the number of ions in 8 ps is observed for a channel height of h = 7 angstrom (bulk water). Our work reveals distinctive properties of water confined in a nanocapillary in the presence of additional hydronium and hydroxide ions. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000472922500028 | Publication Date | 2019-03-22 | |
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 | 10 | Open Access | |
Notes | ; This work was supported by the Fund for Scientific Research Flanders (FWO-Vl) and the Methusalem programe. ; | Approved | Most recent IF: 4.123 | ||
Call Number | UA @ admin @ c:irua:161377 | Serial | 5419 | ||
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Author | Nakhaee, M.; Yagmurcukardes, M.; Ketabi, S.A.; Peeters, F.M. | ||||
Title | Single-layer structures of a100- and b010-Gallenene : a tight-binding approach | Type | A1 Journal article | ||
Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 21 | Issue | 28 | Pages | 15798-15804 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Using the simplified linear combination of atomic orbitals (LCAO) method in combination with ab initio calculations, we construct a tight-binding (TB) model for two different crystal structures of monolayer gallium: a(100)- and b(010)-Gallenene. The analytical expression for the Hamiltonian and numerical results for the overlap matrix elements between different orbitals of the Ga atoms and for the Slater and Koster (SK) integrals are obtained. We find that the compaction of different structures affects significantly the formation of the orbitals. The results for a(100)-Gallenene can be very well explained with an orthogonal basis set, while for b(010)-Gallenene we have to assume a non-orthogonal basis set in order to construct the TB model. Moreover, the transmission properties of nanoribbons of both monolayers oriented along the AC and ZZ directions are also investigated and it is shown that both AC- and ZZ-b(010)-Gallenene nanoribbons exhibit semiconducting behavior with zero transmission while those of a(100)-Gallenene nanoribbons are metallic. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000476603700057 | Publication Date | 2019-06-27 | |
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 | 14 | Open Access | |
Notes | ; This work is supported by the Methusalem program of the Flemish government and the FLAG-ERA project TRANS-2D-TMD. This work is supported by the Flemish Science Foundation (FWO-Vl) by a post-doctoral fellowship (M. Y.). M. N. is partially supported by BFO (Uantwerpen). ; | Approved | Most recent IF: 4.123 | ||
Call Number | UA @ admin @ c:irua:161881 | Serial | 5427 | ||
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Author | Bafekry, A.; Ghergherehchi, M.; Shayesteh, S.F. | ||||
Title | Tuning the electronic and magnetic properties of antimonene nanosheets via point defects and external fields: first-principles calculations | Type | A1 Journal article | ||
Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 21 | Issue | 20 | Pages | 10552-10566 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Defects are inevitably present in materials, and their existence in a material strongly affects its fundamental physical properties. We have systematically investigated the effects of surface adsorption, substitutional impurities, defect engineering, an electric field and strain engineering on the structural, electronic and magnetic properties of antimonene nanosheets, using spin-polarized density functional calculations based on first-principles. The adsorption or substitution of atoms can locally modify the atomic and electronic structures as well as induce a variety of electronic behaviors including metal, half-metal, ferromagnetic metal, dilute magnetic semiconductor and spin-glass semiconductor. Our calculations show that the presence of typical defects (vacancies and Stone-Wales defect) in antimonene affects the geometrical symmetry as well as the band gap in the electronic band structure and induces magnetism to antimonene. Moreover, by applying an external electric field and strain (uniaxial and biaxial), the electronic structure of antimonene can be easily modified. The calculation results presented in this paper provide a fundamental insight into the tunable nature of the electronic properties of antimonene, supporting its promise for use in future applications. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000476561000031 | Publication Date | 2019-04-25 | |
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 | 17 | Open Access | |
Notes | ; ; | Approved | Most recent IF: 4.123 | ||
Call Number | UA @ admin @ c:irua:161945 | Serial | 5430 | ||
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Author | Van der Paal, J.; Hong, S.-H.; Yusupov, M.; Gaur, N.; Oh, J.-S.; Short, R.D.; Szili, E.J.; Bogaerts, A. | ||||
Title | How membrane lipids influence plasma delivery of reactive oxygen species into cells and subsequent DNA damage : an experimental and computational study | Type | A1 Journal article | ||
Year | 2019 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 21 | Issue | 35 | Pages | 19327-19341 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The mechanisms of plasma in medicine are broadly attributed to plasma-derived reactive oxygen and nitrogen species (RONS). In order to exert any intracellular effects, these plasma-derived RONS must first traverse a major barrier in the cell membrane. The cell membrane lipid composition, and thereby the magnitude of this barrier, is highly variable between cells depending on type and state (e.g. it is widely accepted that healthy and cancerous cells have different membrane lipid compositions). In this study, we investigate how plasma-derived RONS interactions with lipid membrane components can potentially be exploited in the future for treatment of diseases. We couple phospholipid vesicle experiments, used as simple cell models, with molecular dynamics (MD) simulations of the lipid membrane to provide new insights into how the interplay between phospholipids and cholesterol may influence the response of healthy and diseased cell membranes to plasma-derived RONS. We focus on the (i) lipid tail saturation degree, (ii) lipid head group type, and (iii) membrane cholesterol fraction. Using encapsulated molecular probes, we study the influence of the above membrane components on the ingress of RONS into the vesicles, and subsequent DNA damage. Our results indicate that all of the above membrane components can enhance or suppress RONS uptake, depending on their relative concentration within the membrane. Further, we show that higher RONS uptake into the vesicles does not always correlate with increased DNA damage, which is attributed to ROS reactivity and lifetime. The MD simulations indicate the multifactorial chemical and physical processes at play, including (i) lipid oxidation, (ii) lipid packing, and (iii) lipid rafts formation. The methods and findings presented here provide a platform of knowledge that could be leveraged in the development of therapies relying on the action of plasma, in which the cell membrane and oxidative stress response in cells is targeted. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000486175400045 | Publication Date | 2019-08-21 | |
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 | 1 | Open Access | |
Notes | Approved | Most recent IF: 4.123 | |||
Call Number | UA @ admin @ c:irua:162782 | Serial | 6303 | ||
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Author | Yorulmaz, U.; Šabani, D.; Yagmurcukardes, M.; Sevik, C.; Milošević, M.V. | ||||
Title | High-throughput analysis of tetragonal transition metal Xenes | Type | A1 Journal article | ||
Year | 2022 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 24 | Issue | 48 | Pages | 29406-29412 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | We report a high-throughput first-principles characterization of the structural, mechanical, electronic, and vibrational properties of tetragonal single-layer transition metal Xenes (t-TMXs). Our calculations revealed 22 dynamically, mechanically and chemically stable structures among the 96 possible free-standing layers present in the t-TMX family. As a fingerprint for their structural identification, we identified four characteristic Raman active phonon modes, namely three in-plane and one out-of-plane optical branches, with various intensities and frequencies depending on the material in question. Spin-polarized electronic calculations demonstrated that anti-ferromagnetic (AFM) metals, ferromagnetic (FM) metals, AFM semiconductors, and non-magnetic semiconductor materials exist within this family, evidencing the potential of t-TMXs for further use in multifunctional heterostructures. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000892446100001 | Publication Date | 2022-11-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.3 | Times cited | 1 | Open Access | Not_Open_Access |
Notes | Approved | Most recent IF: 3.3 | |||
Call Number | UA @ admin @ c:irua:192762 | Serial | 7310 | ||
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Author | Duran, T.A.; Šabani, D.; Milošević, M.V.; Sahin, H. | ||||
Title | Experimental and theoretical investigation of synthesis and properties of dodecanethiol-functionalized MoS₂ | Type | A1 Journal article | ||
Year | 2023 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | |
Volume | 25 | Issue | 40 | Pages | 27141-27150 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Herein, we investigate the DDT (1-dodecanethiol) functionalization of exfoliated MoS2 by using experimental and theoretical tools. For the functionalization of MoS2, DDT treatment was incorporated into the conventional NMP (N-methyl pyrrolidone) exfoliation procedure. Afterward, it has been demonstrated that the functionalization process is successful through optical, morphological and theoretical analysis. The D, G and 2LA peaks seen in the Raman spectrum of exfoliated NMP-MoS2 particles, indicate the formation of graphitic species on MoS2 sheets. In addition, as the DDT ratio increases, the vacant sites on MoS2 sheets diminish. Moreover, at an optimized ratio of DDT-NMP, the maximum number of graphitic quantum dots (GQDs) is observed on MoS2 nanosheets. Specifically, the STEM and AFM data confirm that GQDs reside on the MoS2 nano-sheets and also that the particle size of the DDT-MoS2 is mostly fixed, while the NMP-MoS2 show many smaller and distributed sizes. The comparison of PL intensities of the NMP-MoS2 and DDT-MoS2 samples states a 10-fold increment is visible, and a 60-fold increment in NIR region photoluminescent properties. Moreover, our results lay out understanding and perceptions on the surface and edge chemistry of exfoliated MoS2 and open up more opportunities for MoS2 and GQD particles with broader applications. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001076998800001 | Publication Date | 2023-09-29 | |
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 | |
Impact Factor | 3.3 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 3.3; 2023 IF: 4.123 | |||
Call Number | UA @ admin @ c:irua:200284 | Serial | 9033 | ||
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Author | Dong, H.M.; Liang, H.P.; Tao, Z.H.; Duan, Y.F.; Milošević, M.V.; Chang, K. | ||||
Title | Interface thermal conductivities induced by van der Waals interactions | Type | A1 Journal article | ||
Year | 2024 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | |
Volume | 26 | Issue | 5 | Pages | 4047-4051 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The interface heat transfer of two layers induced by van der Waals (vdW) contacts is theoretically investigated, based on first-principles calculations at low temperatures. The results suggest that out-of-plane acoustic phonons with low frequencies dominate the interface thermal transport due to the vdW interaction. The interface thermal conductivity is proportional to the cubic of temperature at very low temperatures, but becomes linearly proportional to temperature as temperature increases. We show that manipulating the strain alters vdW coupling, leading to increased interfacial thermal conductivity at the interface. Our findings provide valuable insights into the interface heat transport in vdW heterostructures and support further design and optimization of electronic and optoelectronic nanodevices based on vdW contacts. The heat transfer induced by van der Waals contacts is dominated by ZA phonons. The interface thermal conductivity is proportional to the cubic of temperature, but becomes linearly proportional to temperature as temperature increases. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 001142323400001 | Publication Date | 2024-01-09 | |
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 | |
Impact Factor | 3.3 | Times cited | Open Access | Not_Open_Access | |
Notes | Approved | Most recent IF: 3.3; 2024 IF: 4.123 | |||
Call Number | UA @ admin @ c:irua:202795 | Serial | 9050 | ||
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Author | Gogoi, A.; Neyts, E.C.; Peeters, F.M. | ||||
Title | Reduction-enhanced water flux through layered graphene oxide (GO) membranes stabilized with H3O+ and OH- ions | Type | A1 Journal article | ||
Year | 2024 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | |
Volume | 26 | Issue | 13 | Pages | 10265-10272 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT); Modelling and Simulation in Chemistry (MOSAIC) | ||||
Abstract | Graphene oxide (GO) is one of the most promising candidates for next generation of atomically thin membranes. Nevertheless, one of the major issues for real world application of GO membranes is their undesirable swelling in an aqueous environment. Recently, we demonstrated that generation of H3O+ and OH- ions (e.g., with an external electric field) in the interlayer gallery could impart aqueous stability to the layered GO membranes (A. Gogoi, ACS Appl. Mater. Interfaces, 2022, 14, 34946). This, however, compromises the water flux through the membrane. In this study, we report on reducing the GO nanosheets as a solution to this issue. With the reduction of the GO nanosheets, the water flux through the layered GO membrane initially increases and then decreases again beyond a certain degree of reduction. Here, two key factors are at play. Firstly, the instability of the H-bond network between water molecules and the GO nanosheets, which increases the water flux. Secondly, the pore size reduction in the interlayer gallery of the membranes, which decreases the water flux. We also observe a significant improvement in the salt rejection of the membranes, due to the dissociation of water molecules in the interlayer gallery. In particular, for the case of 10% water dissociation, the water flux through the membranes can be enhanced without altering its selectivity. This is an encouraging observation as it breaks the traditional tradeoff between water flux and salt rejection of a membrane. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001186465400001 | Publication Date | 2024-03-15 | |
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 | |
Impact Factor | 3.3 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 3.3; 2024 IF: 4.123 | |||
Call Number | UA @ admin @ c:irua:204792 | Serial | 9168 | ||
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Author | Shanenko, A.A.; Croitoru, M.D.; Vagov, A.V.; Axt, V.M.; Perali, A.; Peeters, F.M. | ||||
Title | Atypical BCS-BEC crossover induced by quantum-size effects | Type | A1 Journal article | ||
Year | 2012 | Publication | Physical review : A : atomic, molecular and optical physics | Abbreviated Journal | Phys Rev A |
Volume | 86 | Issue | 3 | Pages | 033612 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Quantum-size oscillations of the basic physical characteristics of a confined fermionic condensate are a well-known phenomenon. Its conventional understanding is based on the single-particle physics, whereby the oscillations follow variations in the single-particle density of states driven by the size quantization. Here we present a study of a cigar-shaped ultracold superfluid Fermi gas, which demonstrates an important many-body aspect of the quantum-size coherent effects, overlooked previously. The many-body physics is revealed here in the atypical crossover from the Bardeen-Cooper-Schrieffer (BCS) superfluid to the Bose-Einstein condensate (BEC) induced by the size quantization of the particle motion. The single-particle energy spectrum for the transverse dimensions is tightly bound, whereas for the longitudinal direction it resembles a quasi-free dispersion. This results in the formation of a series of single-particle subbands (shells) so that the aggregate fermionic condensate becomes a coherent mixture of subband condensates. Each time when the lower edge of a subband crosses the chemical potential, the BCS-BEC crossover is approached in this subband, and the aggregate condensate contains both BCS and BEC-like components. | ||||
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Publisher | American Physical Society | Place of Publication | New York, N.Y | Editor | |
Language | Wos | 000308639500004 | Publication Date | 2012-09-15 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1050-2947;1094-1622; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.925 | Times cited | 34 | Open Access | |
Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl). The authors thank C. Salomon and C. Vale for their valuable explications of the experimental situation and interest to our work. We are grateful to G. C. Strinati, D. Neilson, and P. Pieri for useful discussions. M. D. C. acknowledges support of the EU Marie Curie IEF Action (Grant Agreement No. PIEF-GA-2009-235486-ScQSR). A. P. gratefully acknowledges financial support of the European Science Foundation, POLATOM Research Networking Programme, Ref. No. 4844 for his visit to the University of Antwerp. A. A. S. acknowledges financial support of the European Science Foundation, POLATOM Research Networking Programme, Ref. No. 5200 for his visit to the University of Camerino. ; | Approved | Most recent IF: 2.925; 2012 IF: 3.042 | ||
Call Number | UA @ lucian @ c:irua:101844 | Serial | 203 | ||
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Author | Dantas, D.S.; Lima, A.R.P.; Chaves, A.; Almeida, C.A.S.; Farias, G.A.; Milošević, M.V. | ||||
Title | Bound vortex states and exotic lattices in multicomponent Bose-Einstein condensates : the role of vortex-vortex interaction | Type | A1 Journal article | ||
Year | 2015 | Publication | Physical review : A : atomic, molecular and optical physics | Abbreviated Journal | Phys Rev A |
Volume | 91 | Issue | 91 | Pages | 023630 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | We numerically study the vortex-vortex interaction in multicomponent homogeneous Bose-Einstein condensates within the realm of the Gross-Pitaevskii theory. We provide strong evidence that pairwise vortex interaction captures the underlying mechanisms which determine the geometric configuration of the vortices, such as different lattices in many-vortex states, as well as the bound vortex states with two (dimer) or three (trimer) vortices. Specifically, we discuss and apply our theoretical approach to investigate intra- and intercomponent vortex-vortex interactions in two- and three-component Bose-Einstein condensates, thereby shedding light on the formation of the exotic vortex configurations. These results correlate with current experimental efforts in multicomponent Bose-Einstein condensates and the understanding of the role of vortex interactions in multiband superconductors. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000350255200014 | Publication Date | 2015-02-27 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1050-2947;1094-1622; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.925 | Times cited | 12 | Open Access | |
Notes | ; This work was supported by the National Council for Scientific and Technological Development (CNPq-Brazil), the Coordination for the Improvement of Higher Education Personnel (CAPES-Brazil), Research Foundation Flanders (FWO), and the bilateral FWO-CNPq program between Flanders and Brazil. M.V.M. acknowledges support from the CAPES-PVE program (Grant No. BEX1392/11-5). ; | Approved | Most recent IF: 2.925; 2015 IF: 2.808 | ||
Call Number | c:irua:124907 | Serial | 252 | ||
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Author | Földi, P.; Benedict, M.G.; Peeters, F.M. | ||||
Title | Dynamics of periodic anticrossings: decoherence, pointer states, and hysteresis curves | Type | A1 Journal article | ||
Year | 2008 | Publication | Physical review : A : atomic, molecular and optical physics | Abbreviated Journal | Phys Rev A |
Volume | 77 | Issue | 1 | Pages | 013406,1-10 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000252862000122 | Publication Date | 2008-01-16 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1050-2947;1094-1622; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.925 | Times cited | 10 | Open Access | |
Notes | Approved | Most recent IF: 2.925; 2008 IF: 2.908 | |||
Call Number | UA @ lucian @ c:irua:67890 | Serial | 781 | ||
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Author | Kuopanportti, P.; Orlova, N.V.; Milošević, M.V. | ||||
Title | Ground-state multiquantum vortices in rotating two-species superfluids | Type | A1 Journal article | ||
Year | 2015 | Publication | Physical review : A : atomic, molecular and optical physics | Abbreviated Journal | Phys Rev A |
Volume | 91 | Issue | 91 | Pages | 043605 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | We show numerically that a rotating, harmonically trapped mixture of two Bose-Einstein-condensed superfluids cancontrary to its single-species counterpartcontain a multiply quantized vortex in the ground state of the system. This giant vortex can occur without any accompanying single-quantum vortices, may either be coreless or have an empty core, and can be realized in a Rb87−K41 Bose-Einstein condensate. Our results not only provide a rare example of a stable, solitary multiquantum vortex but also reveal exotic physics stemming from the coexistence of multiple, compositionally distinct condensates in one system. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000352255200005 | Publication Date | 2015-04-07 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1050-2947;1094-1622; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.925 | Times cited | 25 | Open Access | |
Notes | ; This work was supported by the Finnish Cultural Foundation, the Research Foundation – Flanders (FWO), and the Magnus Ehrnrooth Foundation. We thank E. Ruokokoski and T. P. Simula for valuable comments and discussions. ; | Approved | Most recent IF: 2.925; 2015 IF: 2.808 | ||
Call Number | c:irua:124906 | Serial | 1388 | ||
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Author | Matulis, A.; Masir, M.R.; Peeters, F.M. | ||||
Title | Scattering of a Dirac electron on a mass barrier | Type | A1 Journal article | ||
Year | 2012 | Publication | Physical review : A : atomic, molecular and optical physics | Abbreviated Journal | Phys Rev A |
Volume | 86 | Issue | 2 | Pages | 022101 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The interaction of a wave packet (and in particular the wave front) with a mass barrier is investigated in one dimension. We discuss the main features of the wave packet that are inherent to two-dimensional wave packets, such as compression during reflection, penetration in the case when the energy is lower than the height of the barrier, waving tails, precursors, and the retardation of the reflected and penetrated wave packets. These features depend on the wave-packet envelope function which we demonstrate by considering the case of a rectangular wave packet with sharp front and trailing edges and a smooth Gaussian wave packet. The method of Fourier integral for obtaining the nonstationary solutions is used. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000306991200001 | Publication Date | 2012-08-01 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1050-2947;1094-1622; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.925 | Times cited | 9 | Open Access | |
Notes | ; This research was supported by the Flemish Science Foundation (FWO-Vl) and (in part) by the Lithuanian Science Council under Project No. MIP-79/2010. ; | Approved | Most recent IF: 2.925; 2012 IF: 3.042 | ||
Call Number | UA @ lucian @ c:irua:100822 | Serial | 2948 | ||
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