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| Author | Li, L.L.; Moldovan, D.; Vasilopoulos, P.; Peeters, F.M. | ||||
| Title | Aharonov-Bohm oscillations in phosphorene quantum rings | Type | A1 Journal article | ||
| Year | 2017 | Publication  |
Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 95 | Issue | 20 | Pages | 205426 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The Aharonov-Bohm (AB) effect in square phosphorene quantum rings, with armchair and zigzag edges, is investigated using the tight-binding method. The energy spectra and wave functions of such rings, obtained as a function of the magnetic flux Phi threading the ring, are strongly influenced by the ringwidthW, an in-plane electric field E-p, and a side-gating potential V-g. Compared to a square dot, the ring shows an enhanced confinement due to its inner edges and an interedge coupling along the zigzag direction, both of which strongly affect the energy spectrum and the wave functions. The energy spectrum that is gapped consists of a regular part, of conduction (valence) band states, that shows the usual AB oscillations in the higher-(lower-) energy region, and of edge states, in the gap, that exhibit no AB oscillations. As the width W decreases, the AB oscillations become more distinct and regular and their period is close to Phi(0)/2, where the flux quantum Phi(0) = h/e is the period of an ideal circular ring (W -> 0). Both the electric field E-p and the side-gating potential V-g reduce the amplitude of the AB oscillations. The amplitude can be effectively tuned by E-p or V-g and exhibits an anisotropic behavior for different field directions or side-gating configurations. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | American Physical Society | Place of Publication | New York, N.Y | Editor | |
| Language | Wos | 000402003700010 | Publication Date | 2017-05-23 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 16 | Open Access | |
| Notes | ; This work was financially supported by the Chinese Academy of Sciences, the Flemish Science Foundation (FWO-V1), and by the Canadian NSERC Grant No. OGP0121756 (P.V.). ; | Approved | Most recent IF: 3.836 | ||
| Call Number | UA @ lucian @ c:irua:144267 | Serial | 4638 | ||
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| Author | Li, L.L.; Zarenia, M.; Xu, W.; Dong, H.M.; Peeters, F.M. | ||||
| Title | Exciton states in a circular graphene quantum dot: Magnetic field induced intravalley to intervalley transition | Type | A1 Journal article | ||
| Year | 2017 | Publication |
Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 95 | Issue | 95 | Pages | 045409 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The magnetic-field dependence of the energy spectrum, wave function, binding energy, and oscillator strength of exciton states confined in a circular graphene quantum dot (CGQD) is obtained within the configuration interaction method. We predict that (i) excitonic effects are very significant in the CGQD as a consequence of a combination of geometric confinement, magnetic confinement, and reduced screening; (ii) two types of excitons (intravalley and intervalley) are present in the CGQD because of the valley degree of freedom in graphene; (iii) the intravalley and intervalley exciton states display different magnetic-field dependencies due to the different electron-hole symmetries of the single-particle energy spectra; (iv) with increasing magnetic field, the exciton ground state in the CGQD undergoes an intravalley to intervalley transition accompanied by a change of angular momentum; (v) the exciton binding energy does not increase monotonically with the magnetic field due to the competition between geometric and magnetic confinements; and (vi) the optical transitions of the intervalley and intravalley excitons can be tuned by the magnetic field, and valley-dependent excitonic transitions can be realized in a CGQD. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000391856000006 | Publication Date | 2017-01-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9950;2469-9969; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 14 | Open Access | |
| Notes | ; This work was financially supported by the China Scholarship Council (CSC), the Flemish Science Foundation (FWO-Vl), the National Natural Science Foundation of China (Grants No. 11304316, No. 11574319, and No. 11604380), and by the Chinese Academy of Sciences (CAS). ; | Approved | Most recent IF: 3.836 | ||
| Call Number | UA @ lucian @ c:irua:141444 | Serial | 4555 | ||
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| Author | Han, F.W.; Xu, W.; Li, L.L.; Zhang, C.; Dong, H.M.; Peeters, F.M. | ||||
| Title | Electronic and transport properties of n-type monolayer black phosphorus at low temperatures | Type | A1 Journal article | ||
| Year | 2017 | Publication |
Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 95 | Issue | 95 | Pages | 115436 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We present a detailed theoretical study of the electronic and transport properties of monolayer black phosphorus (BP). This study is motivated by recent experimental activities in investigating n-type few-layer BP systems. The electron density of states, the screening length, and the low-temperature electron mobility are calculated for monolayer BP (MLBP). In particular, the electron transport mobilities along the armchair and zigzag directions are examined on the basis of the momentum-balance equation derived from a semiclassical Boltzmann equation. The anisotropic electron mobilities in MLBP along different directions are demonstrated where the electron-impurity scattering is considered. Furthermore, we compare the results obtained from two electronic band structures of MLBP and find that the simplified model can describe quite rightly the electronic and transport properties of MLBP. This study is relevant to the application of few-layer BP based electronic systems as advanced electronic devices. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000399140700012 | Publication Date | 2017-03-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 12 | Open Access | |
| Notes | National Natural Science Foundation of China, 11574319 11304316 11304317 11604380 ; Ministry of Science and Technology of the People's Republic of China, 2011YQ130018 ; Chinese Academy of Sciences; | Approved | Most recent IF: 3.836 | ||
| Call Number | CMT @ cmt @ c:irua:142431 | Serial | 4564 | ||
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| Author | Kong, X.; Li, L.; Leenaerts, O.; Liu, X.-J.; Peeters, F.M. | ||||
| Title | New group-V elemental bilayers : a tunable structure model with four-, six-, and eight-atom rings | Type | A1 Journal article | ||
| Year | 2017 | Publication |
Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 96 | Issue | 3 | Pages | 035123 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Two-dimensional group-V elemental materials have attracted widespread attention due to their nonzero band gap while displaying high electron mobility. Using first-principles calculations, we propose a series of new elemental bilayers with group-V elements (Bi, Sb, As). Our study reveals the dynamical stability of four-, six-, and eight-atom ring structures, demonstrating their possible coexistence in such bilayer systems. The proposed structures for Sb and As are large-gap semiconductors that are potentially interesting for applications in future nanodevices. The Bi structures have nontrivial topological properties with a direct nontrivial band gap. The nontrivial gap is shown to arise from a band inversion at the Brillouin zone center due to the strong intrinsic spin-orbit coupling in Bi atoms. Moreover, we demonstrate the possibility of tuning the properties of these materials by enhancing the ratio of six-atom rings to four-and eight-atom rings, which results in wider nontrivial band gaps and lower formation energies. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | American Physical Society | Place of Publication | New York, N.Y | Editor | |
| Language | Wos | 000405363900005 | Publication Date | 2017-07-14 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 14 | Open Access | |
| Notes | ; This work is supported by Ministry of Science and Technology of China (MOST) (Grant No. 2016YFA0301604), National Natural Science Foundation of China (NSFC) ( No. 11574008), the Thousand-Young-Talent Program of China, and the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government – department EWI, and the National Supercomputing Center in Tianjin, funded by the Collaborative Innovation Center of Quantum Matter. ; | Approved | Most recent IF: 3.836 | ||
| Call Number | UA @ lucian @ c:irua:144834 | Serial | 4721 | ||
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| Author | Li, L.L.; Moldovan, D.; Xu, W.; Peeters, F.M. | ||||
| Title | Electronic properties of bilayer phosphorene quantum dots in the presence of perpendicular electric and magnetic fields | Type | A1 Journal article | ||
| Year | 2017 | Publication |
Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 96 | Issue | 15 | Pages | 155425 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Using the tight-binding approach, we investigate the electronic properties of bilayer phosphorene (BLP) quantum dots (QDs) in the presence of perpendicular electric and magnetic fields. Since BLP consists of two coupled phosphorene layers, it is of interest to examine the layer-dependent electronic properties of BLP QDs, such as the electronic distributions over the two layers and the so-produced layer-polarization features, and to see how these properties are affected by the magnetic field and the bias potential. We find that in the absence of a bias potential only edge states are layer polarized while the bulk states are not, and the layer-polarization degree (LPD) of the unbiased edge states increases with increasing magnetic field. However, in the presence of a bias potential both the edge and bulk states are layer polarized, and the LPD of the bulk (edge) states depends strongly (weakly) on the interplay of the bias potential and the interlayer coupling. At high magnetic fields, applying a bias potential renders the bulk electrons in a BLP QD to be mainly distributed over the top or bottom layer, resulting in layer-polarized bulk Landau levels (LLs). In the presence of a large bias potential that can drive a semiconductor-to-semimetal transition in BLP, these bulk LLs exhibit different magnetic-field dependences, i.e., the zeroth LLs exhibit a linearlike dependence on the magnetic field while the other LLs exhibit a square-root-like dependence. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | American Physical Society | Place of Publication | New York, N.Y | Editor | |
| Language | Wos | 000412699800005 | Publication Date | 2017-10-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 28 | Open Access | |
| Notes | ; This work was financially supported by the Flemish Science Foundation (FWO-Vl), the National Natural Science Foundation of China (Grant No. 11574319), and the Chinese Academy of Sciences. ; | Approved | Most recent IF: 3.836 | ||
| Call Number | UA @ lucian @ c:irua:146686 | Serial | 4782 | ||
| Permanent link to this record | |||||
| Author | Chen, Q.; Li, L.L.; Peeters, F.M. | ||||
| Title | Magnetic field dependence of electronic properties of MoS2 quantum dots with different edges | Type | A1 Journal article | ||
| Year | 2018 | Publication |
Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 97 | Issue | 8 | Pages | 085437 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Using the tight-binding approach, we investigate the energy spectrum of square, triangular, and hexagonal MoS2 quantum dots (QDs) in the presence of a perpendicular magnetic field. Novel edge states emerge in MoS2 QDs, which are distributed over the whole edge which we call ring states. The ring states are robust in the presence of spin-orbit coupling (SOC). The corresponding energy levels of the ring states oscillate as a function of the perpendicular magnetic field which are related to Aharonov-Bohm oscillations. Oscillations in the magnetic field dependence of the energy levels and the peaks in the magneto-optical spectrum emerge (disappear) as the ring states are formed (collapsed). The period and the amplitude of the oscillation decrease with the size of the MoS2 QDs. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | American Physical Society | Place of Publication | New York, N.Y | Editor | |
| Language | Wos | 000426042800009 | Publication Date | 2018-02-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 18 | Open Access | |
| Notes | ; Q. Chen acknowledges financial support from the (China Scholarship Council (CSC)). This work was also supported by Hunan Provincial Natural Science Foundation of China (Grant No. 2015JJ2040) and by the Scientific Research Fund of Hunan Provincial Education Department (Grant No. 15A042). Additional support from the FLAG-ERA TRANS-2D-TMD is acknowledged. ; | Approved | Most recent IF: 3.836 | ||
| Call Number | UA @ lucian @ c:irua:149905UA @ admin @ c:irua:149905 | Serial | 4941 | ||
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| Author | Li, L.L.; Peeters, F.M. | ||||
| Title | Quantum transport in defective phosphorene nanoribbons : effects of atomic vacancies | Type | A1 Journal article | ||
| Year | 2018 | Publication |
Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 97 | Issue | 7 | Pages | 075414 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Defects are almost inevitably present in realistic materials and defective materials are expected to exhibit very different properties than their nondefective (perfect) counterparts. Here, using a combination of the tight-binding approach and the scattering matrix formalism, we investigate the electronic transport properties of defective phosphorene nanoribbons (PNRs) containing atomic vacancies. We find that for both armchair PNRs (APNRs) and zigzag PNRs (ZPNRs), single vacancies can create quasilocalized states, which can affect their conductance. With increasing vacancy concentration, three different transport regimes are identified: ballistic, diffusive, and Anderson localized ones. In particular, ZPNRs that are known to be metallic due to the presence of edge states become semiconducting: edge conductance vanishes and transport gap appears due to Anderson localization. Moreover, we find that for a fixed vacancy concentration, both APNRs and ZPNRs of narrower width and/or longer length are more sensitive to vacancy disorder than their wider and/or shorter counterparts, and that for the same ribbon length and width, ZPNRs are more sensitive to vacancy disorder than APNRs. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | American Physical Society | Place of Publication | New York, N.Y | Editor | |
| Language | Wos | 000424901800006 | Publication Date | 2018-02-13 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 30 | Open Access | |
| Notes | ; This work was financially supported by the Flemish Science Foundation (FWO-Vl), the FLAG-ERA TRANS 2D TMD, and by the Chinese Academy of Sciences (CAS). ; | Approved | Most recent IF: 3.836 | ||
| Call Number | UA @ lucian @ c:irua:149255UA @ admin @ c:irua:149255 | Serial | 4946 | ||
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| Author | Li, L.L.; Partoens, B.; Peeters, F.M. | ||||
| Title | Tuning the electronic properties of gated multilayer phosphorene : a self-consistent tight-binding study | Type | A1 Journal article | ||
| Year | 2018 | Publication |
Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 97 | Issue | 15 | Pages | 155424 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | By taking account of the electric-field-induced charge screening, a self-consistent calculation within the framework of the tight-binding approach is employed to obtain the electronic band structure of gated multilayer phosphorene and the charge densities on the different phosphorene layers. We find charge density and screening anomalies in single-gated multilayer phosphorene and electron-hole bilayers in dual-gated multilayer phosphorene. Due to the unique puckered lattice structure, both intralayer and interlayer charge screenings are important in gated multilayer phosphorene. We find that the electric-field tuning of the band structure of multilayer phosphorene is distinctively different in the presence and absence of charge screening. For instance, it is shown that the unscreened band gap of multilayer phosphorene decreases dramatically with increasing electric-field strength. However, in the presence of charge screening, the magnitude of this band-gap decrease is significantly reduced and the reduction depends strongly on the number of phosphorene layers. Our theoretical results of the band-gap tuning are compared with recent experiments and good agreement is found. | ||||
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| Publisher | American Physical Society | Place of Publication | New York, N.Y | Editor | |
| Language | Wos | 000430459400005 | Publication Date | 2018-04-20 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 26 | Open Access | |
| Notes | ; This work was financially supported by the Flemish Science Foundation (FWO-Vl). ; | Approved | Most recent IF: 3.836 | ||
| Call Number | UA @ lucian @ c:irua:150752UA @ admin @ c:irua:150752 | Serial | 4988 | ||
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| Author | Li, L.L.; Bacaksiz, C.; Nakhaee, M.; Pentcheva, R.; Peeters, F.M.; Yagmurcukardes, M. | ||||
| Title | Single-layer Janus black arsenic-phosphorus (b-AsP): optical dichroism, anisotropic vibrational, thermal, and elastic properties | Type | A1 Journal article | ||
| Year | 2020 | Publication |
Physical Review B | Abbreviated Journal | Phys Rev B |
| Volume | 101 | Issue | 13 | Pages | 134102-134109 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | By using density functional theory (DFT) calculations, we predict a puckered, dynamically stable Janus single-layer black arsenic-phosphorus (b-AsP), which is composed of two different atomic sublayers, arsenic and phosphorus atoms. The calculated phonon spectrum reveals that Janus single-layer b-AsP is dynamically stable with either pure or coupled optical phonon branches arising from As and P atoms. The calculated Raman spectrum indicates that due to the relatively strong P-P bonds, As atoms have no contribution to the highfrequency optical vibrations. In addition, the orientation-dependent isovolume heat capacity reveals anisotropic contributions of LA and TA phonon branches to the low-temperature thermal properties. Unlike pristine single layers of b-As and b-P, Janus single-layer b-AsP exhibits additional out-of-plane asymmetry which leads to important consequences for its electronic, optical, and elastic properties. In contrast to single-layer b-As, Janus single-layer b-AsP is found to possess a direct band gap dominated by the P atoms. Moreover, real and imaginary parts of the dynamical dielectric function, including excitonic effects, reveal the highly anisotropic optical feature of the Janus single-layer. A tight-binding (TB) model is also presented for Janus single-layer b-AsP, and it is shown that, with up to seven nearest hoppings, the TB model reproduces well the DFT band structure in the low-energy region around the band gap. This TB model can be used in combination with the Green's function approach to study, e.g., quantum transport in finite systems based on Janus single-layer b-AsP. Furthermore, the linear-elastic properties of Janus single-layer b-AsP are investigated, and the orientation-dependent in-plane stiffness and Poisson ratio are calculated. It is found that the Janus single layer exhibits strong in-plane anisotropy in its Poisson ratio much larger than that of single-layer b-P. This Janus single layer is relevant for promising applications in optical dichroism and anisotropic nanoelasticity. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000524531900001 | Publication Date | 2020-04-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.7 | Times cited | 30 | Open Access | |
| Notes | ; This work was supported by the German Science Foundation (DFG) within SFB/TRR80 (project G3) and the FLAGERA project TRANS-2D-TMD. M.Y. was supported by a postdoctoral fellowship from the Flemish Science Foundation (FWO-Vl). Computational resources were provided by the Flemish Supercomputer Center (VSC) and Leibniz Supercomputer Centrum (project pr87ro). ; | Approved | Most recent IF: 3.7; 2020 IF: 3.836 | ||
| Call Number | UA @ admin @ c:irua:168554 | Serial | 6602 | ||
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| Author | Yu, Y.; Chen, X.; Liu, X.; Li, J.; Sanyal, B.; Kong, X.; Peeters, F.M.; Li, L. | ||||
| Title | Ferromagnetism with in-plane magnetization, Dirac spin-gapless semiconducting properties, and tunable topological states in two-dimensional rare-earth metal dinitrides | Type | A1 Journal article | ||
| Year | 2022 | Publication |
Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 105 | Issue | 2 | Pages | 024407 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Since the successful synthesis of bulk single crystals MoN2 and ReN2, which have a layered structure, transition-metal dinitrides have attracted considerable attention in recent years. Here, we focus on rare-earth metal (Rem) elements, and propose seven stable Rem dinitride monolayers with a 1T structure, namely, 1T-RemN2. We use first-principles calculations, and find that these monolayers have a ferromagnetic ground state with in-plane magnetization. Without spin-orbit coupling (SOC), the band structures are spin-polarized with Dirac points at the Fermi level. Remarkably, the 1T-LuN2 monolayer exhibits an isotropic magnetocrystalline anisotropy energy in the xy plane with in-plane magnetization, indicating easy tunability of the magnetization direction. When rotating the magnetization vector in the xy plane, we propose a model that accurately describes the variation of the SOC band gap and the two possible topological states (Weyl-like semimetal and Chern insulator states) whose properties are tunable. The Weyl-like semimetal state is a critical point between the two Chern insulator states with opposite sign of the Chern numbers (+/- 1). The nontrivial band gap (up to 60.3 meV) and the Weyl-like semimetal state are promising for applications in spintronic devices. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000742384700001 | Publication Date | 2022-01-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.7 | Times cited | 4 | Open Access | Not_Open_Access: Available from 06.07.2202 |
| Notes | Approved | Most recent IF: 3.7 | |||
| Call Number | UA @ admin @ c:irua:186514 | Serial | 6991 | ||
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| Author | Cui, Z.; Zhou, C.; Jafarzadeh, A.; Zhang, X.; Hao, Y.; Li, L.; Bogaerts, A. | ||||
| Title | SF₆ degradation in γ-Al₂O₃ packed DBD system : effects of hydration, reactive gases and plasma-induced surface charges | Type | A1 Journal article | ||
| Year | 2023 | Publication |
Plasma chemistry and plasma processing | Abbreviated Journal | |
| Volume | 43 | Issue | Pages | 635-656 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Packed-bed DBD (PB-DBD) plasmas hold promise for effective degradation of greenhouse gases like SF6. In this work, we conducted a combined experimental and theoretical study to investigate the effect of the packing surface structure and the plasma surface discharge on the SF6 degradation in a gamma-Al2O3 packing DBD system. Experimental results show that both the hydration effect of the surface (upon moisture) and the presence of excessive reactive gases in the plasma can significantly reduce the SF6 degradation, but they hardly change the discharge behavior. DFT results show that the pre-adsorption of species such as H, OH, H2O and O-2 can occupy the active sites (Al-III site) which negatively impacts the SF6 adsorption. H2O molecules pre-adsorbed at neighboring sites can promote the activation of SF6 molecules and lower the reaction barrier for the S-F bond-breaking process. Surface-induced charges and local external electric fields caused by the plasma can both improve the SF6 adsorption and enhance the elongation of the S-F bonds. Our results indicate that both the surface structure of the packing material and the plasma surface discharge are crucial for SF6 degradation performance, and the packing beads should be kept dry during the degradation. This work helps to understand the underlying mechanisms of SF6 degradation in a PB-DBD system. | ||||
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| Language | Wos | 000966639200001 | Publication Date | 2023-04-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0272-4324 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.6 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 3.6; 2023 IF: 2.355 | |||
| Call Number | UA @ admin @ c:irua:196033 | Serial | 8516 | ||
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| Author | Li, L.; Nijs, I.; De Boeck, H.; Vinduskova, O.; Reynaert, S.; Donnelly, C.; Zi, L.; Verbruggen, E. | ||||
| Title | Longer dry and wet spells alter the stochasticity of microbial community assembly in grassland soils | Type | A1 Journal article | ||
| Year | 2023 | Publication |
Soil biology and biochemistry | Abbreviated Journal | |
| Volume | 178 | Issue | Pages | 108969-9 | |
| Keywords | A1 Journal article; ADReM Data Lab (ADReM); Integrated Molecular Plant Physiology Research (IMPRES); Plant and Ecosystems (PLECO) – Ecology in a time of change | ||||
| Abstract | Climate change is increasing the duration of alternating wet and dry spells. These fluctuations affect soil water availability and other soil properties which are crucial drivers of soil microbial communities. While soil microbial communities have a moderate capacity to recover once a drought ceases, the expected alternation of strongly opposing regimes can challenge their capacity to adapt. Here, we set up experimental grassland mesocosms where precipitation frequency was adjusted along a gradient while holding total precipitation constant. The gradient varied the duration of wet and dry spells from 1 to 60 days during a total of 120 days, where we hy-pothesized that especially intermediate durations would increase the importance of stochastic community as-sembly due to frequent alternation of opposing environmental regimes. We examined bacterial and fungal community composition, diversity, co-occurrence patterns and assembly mechanisms across these different precipitation treatments. Our results show that 1) intermediate regimes of wet and dry spells increased the stochasticity of microbial community assembly whereas microbial communities at low and high regimes were subjected to more deterministic assembly, and 2) more persistent precipitation regimes (>6 days duration) reduced the fungal diversity and network connectivity but had little effect on bacterial communities. Collec-tively, these findings indicate that longer alternating wet and dry events lead to a less predictable and connected soil microbial community. This study provides new insight into the likely mechanisms through which precipi-tation persistence alters soil microbial communities and their predictability. | ||||
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| Language | Wos | 000930582500001 | Publication Date | 2023-01-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0038-0717 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | no | |||
| Call Number | UA @ admin @ c:irua:195257 | Serial | 9211 | ||
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| Author | Wang, W.; Li, L.; Kong, X.; Van Duppen, B.; Peeters, F.M. | ||||
| Title | T4,4,4-graphyne : a 2D carbon allotrope with an intrinsic direct bandgap | Type | A1 Journal article | ||
| Year | 2019 | Publication |
Solid state communications | Abbreviated Journal | Solid State Commun |
| Volume | 293 | Issue | 293 | Pages | 23-27 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | A novel two-dimensional (2D) structurally stable carbon allotrope is proposed using first-principles calculations, which is a promising material for water purification and for electronic devices due to its unique porous structure and electronic properties. Rectangular and hexagonal rings are connected with acetylenic linkages, forming a nanoporous structure with a pore size of 6.41 angstrom, which is known as T-4,T-4,T-4-graphyne. This 2D sheet exhibits a direct bandgap of 0.63 eV at the M point, which originates from the p(z)( )atomic orbitals of carbon atoms as confirmed by a tight-binding model. Importantly, T-4,T-4,T-4-graphyne is found to be energetically more preferable than the experimentally realized beta-graphdiyne, it is dynamically stable and can withstand temperatures up to 1500 K. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000460909600005 | Publication Date | 2019-02-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0038-1098 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.554 | Times cited | 10 | Open Access | |
| Notes | ; This work was supported by National Natural Science Foundation of China (Grant Nos. 11404214 and 11455015), the China Scholarship Council (CSC), the Science and Technology Research Foundation of Jiangxi Provincial Education Department (Grant Nos. GJJ180868 and GJJ161062) the Fonds Wetenschappelijk Onderzoek (FWO-V1), and the FLAG-ERA project TRANS2DTMD. BVD was supported by the Research Foundation – Flanders (FWO-V1) through a postdoctoral fellowship. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government department EWI. ; | Approved | Most recent IF: 1.554 | ||
| Call Number | UA @ admin @ c:irua:158503 | Serial | 5234 | ||
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| Author | Cui, Z.; Hao, Y.; Jafarzadeh, A.; Li, S.; Bogaerts, A.; Li, L. | ||||
| Title | The adsorption and decomposition of SF6 over defective and hydroxylated MgO surfaces: A DFT study | Type | A1 Journal article | ||
| Year | 2023 | Publication |
Surfaces and interfaces | Abbreviated Journal | |
| Volume | 36 | Issue | Pages | 102602 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma degradation is one of the most effective methods for the abatement of greenhouse gas sulfur hexafluoride (SF6). To evaluate the potential of MgO as a catalyst in plasma degradation, we investigate the catalytic properties of MgO on SF6 adsorption and activation by density functional theory (DFT) where the O-defective and hydroxylated surfaces are considered as two typical plasma-generated surfaces. Our results show that perfect MgO (001) and (111) surfaces cannot interact with SF6 and only physical adsorption happens. In case of Odefective MgO surfaces, the O vacancy is the most stable adsorption site. SF6 undergoes a decomposition to SF5 and F over the O-defective MgO (001) surface and undergoes an elongation of the bottom S-F bond over the Odefective (111) surface. Besides, SF6 shows a physically adsorption at the stepsite of the MgO (001) surface, accompanied by small changes in its bond angle and length. Furthermore, SF6 is found to be physically and chemically adsorbed over 0.5 and 1.0 ML (monolayer) H-covered O-terminated MgO (111) surfaces, respectively. The SF6 molecule undergoes a self-decomposition on the 1.0 ML hydroxylated surface via a surface bonding process. This study shows that defective and hydroxylated MgO surfaces have the surface capacities for SF6 activation, which shows that MgO has potential as packing material in SF6 waste treatment in packed-bed plasmas. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000916285000001 | Publication Date | 2022-12-24 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2468-0230 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.2 | Times cited | Open Access | OpenAccess | |
| Notes | National Natural Science Foundation of China, 52207155 ; Fonds Wetenschappelijk Onderzoek; Vlaams Supercomputer Centrum; Vlaamse regering; | Approved | Most recent IF: 6.2; 2023 IF: NA | ||
| Call Number | PLASMANT @ plasmant @c:irua:194364 | Serial | 7244 | ||
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| Author | Benetti, G.; Caddeo, C.; Melis, C.; Ferrini, G.; Giannetti, C.; Winckelmans, N.; Bals, S.; J Van Bael, M.; Cavaliere, E.; Gavioli, L.; Banfi, F. | ||||
| Title | Bottom-Up Mechanical Nanometrology of Granular Ag Nanoparticles Thin Films | Type | A1 Journal article | ||
| Year | 2017 | Publication |
The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 121 | Issue | 121 | Pages | 22434-22441 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Ultrathin metal nanoparticles coatings, synthesized by gas-phase deposition, are emerging as go-to materials in a variety of fields ranging from pathogens control, sensing to energy storage. Predicting their morphology and mechanical properties beyond a trial-and-error approach is a crucial issue limiting their exploitation in real-life applications. The morphology and mechanical properties of Ag nanoparticles ultrathin films, synthesized by supersonic cluster beam deposition, are here assessed adopting a bottom-up, multi-technique approach. A virtual film model is proposed merging high resolution scanning transmission electron microscopy, supersonic cluster beam dynamics and molecular dynamics simulations. The model is validated against mechanical nanometrology measurements and is readily extendable to metals other than Ag. The virtual film is shown to be a flexible and reliable predictive tool to access morphology-dependent properties such as mesoscale gas-dynamics and elasticity of ultrathin films synthesized by gas-phase deposition. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000413131700072 | Publication Date | 2017-09-11 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 30 | Open Access | OpenAccess |
| Notes | ; All authors thank Prof. Dr. Luciano Colombo for enlightening discussions. C.C. and F.B. acknowledge financial support from the MIUR Futuro in ricerca 2013 Grant in the frame of the ULTRANANO Project (Project No. RBFR13NEA4). F.B., G.F., and C.G. acknowledge support from Universita Cattolica del Sacro Cuore through D.2.2 and D.3.1 grants. F.B. acknowledges financial support from Fondazione E.U.L.O. The authors acknowledge financial support from the European Union through the seventh Framework Program (FP7) under a contract for an Integrated Infrastructure Initiative (Reference No. 312483 ESTEEM2). ; | Approved | Most recent IF: 4.536 | ||
| Call Number | EMAT @ emat @c:irua:145828UA @ admin @ c:irua:145828 | Serial | 4706 | ||
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| Author | Li, L.; Lin, Q.; Nijs, I.; De Boeck, H.; Beemster, G.T.S.; Asard, H.; Verbruggen, E. | ||||
| Title | More persistent weather causes a pronounced soil microbial legacy but does not impact subsequent plant communities | Type | A1 Journal article | ||
| Year | 2023 | Publication |
The science of the total environment | Abbreviated Journal | |
| Volume | 903 | Issue | Pages | 166570-166578 | |
| Keywords | A1 Journal article; Integrated Molecular Plant Physiology Research (IMPRES); Plant and Ecosystems (PLECO) – Ecology in a time of change | ||||
| Abstract | A soil history of exposure to extreme weather may impact future plant growth and microbial community assembly. Currently, little is known about whether and how previous precipitation regime (PR)-induced changes in soil microbial communities influence plant and soil microbial community responses to a subsequent PR. We exposed grassland mesocosms to either an ambient PR (1 day wet-dry alternation) or a persistent PR (30 days consecutive wet-dry alternation) for one year. This conditioned soil was then inoculated as a 10 % fraction into 90 % sterilized “native” soil, after which new plant communities were established and subjected to either the ambient or persistent PR for 60 days. We assessed whether past persistent weather-induced changes in soil microbial community composition affect soil microbial and plant community responses to subsequent weather persistence. The historical regimes caused enduring effects on fungal communities and only temporary effects on bacterial communities, but did not trigger soil microbial legacy effects on plant productivity when exposed to either current PR. This study provides experimental evidence for soil legacy of climate persistence on grassland ecosystems in response to subsequent climate persistence, helping to understand and predict the influences of future climate change on soil biota. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001116596100001 | Publication Date | 2023-08-24 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0048-9697; 1879-1026 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | no | |||
| Call Number | UA @ admin @ c:irua:200463 | Serial | 9213 | ||
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| Author | Yue-Feng, Z.; Chao, W.; Wang, W.-Z.; Li, L.; Hao, S.; Tao, S.; Jie, P. | ||||
| Title | Numerical simulation on particle density and reaction pathways in methane needle-plane discharge plasma at atmospheric pressure | Type | A1 Journal article | ||
| Year | 2018 | Publication |
Wuli xuebao | Abbreviated Journal | Acta Phys Sin-Ch Ed |
| Volume | 67 | Issue | 8 | Pages | 085202 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Methane needle-plane discharge has practical application prospect and scientific research significance since methane conversion heavy oil hydrogenation is formed by coupling methane needle-plane discharge with heavy oil hydrogenation, which can achieve high-efficient heavy oil hydrogenation and increase the yields of high value-added light olefins. In this paper, a two-dimensional fluid model is built up for numerically simulating the methane needle-plane discharge plasma at atmospheric pressure. Spatial and axial distributions of electric intensity, electron temperature and particle densities are obtained. Reaction yields are summarized and crucial pathways to produce various kinds of charged and neutral particles are found out. Simulation results indicate that axial evolutions of CH3+ and CH4+ densities, electric intensity and electron temperature are similar and closely related. The CH5+ and C2H5+ densities first increase and then decrease along the axial direction. The CH3 and H densities have nearly identical spatial and axial distributions. Particle density distributions of CH2, C2H4 and C2H5 are obviously different in the area near the cathode but comparatively resemblant in the positive column region. The CH3+ and CH4+ are produced by electron impact ionizations between electrons and CH4. The CH5+ and C2H5+ are respectively generated by molecular impact dissociations between CH3+ and CH4 and between CH4+ and CH4. Electron impact decomposition between electrons and CH4 is a dominated reaction to produce CH3, CH2, CH and H. The reactions between CH2 and CH4 and between electrons and C2H4 are critical pathways to produce C2H4 and C2H2, respectively. In addition, the yields of electron impact decomposition reactions between electrons and CH4 and reactions between CH2 and CH4 account for 52.15% and 47.85% of total yields of H-2 respectively. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000443194600017 | Publication Date | 0000-00-00 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1000-3290 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 0.624 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 0.624 | |||
| Call Number | UA @ lucian @ c:irua:153771 | Serial | 5120 | ||
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| Author | Bugani, S.; Camaiti, M.; Morselli, L.; Van de Casteele, E.; Janssens, K. | ||||
| Title | Investigation on porosity changes of Lecce stone due to conservation treatments by means of x-ray nano- and improved micro-computed tomography: preliminary results | Type | A1 Journal article | ||
| Year | 2007 | Publication |
X-ray spectrometry | Abbreviated Journal | X-Ray Spectrom |
| Volume | 36 | Issue | 5 | Pages | 316-320 |
| Keywords | A1 Journal article; Vision lab; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | |||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000249961800005 | Publication Date | 2007-07-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0049-8246 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.298 | Times cited | 28 | Open Access | |
| Notes | Approved | Most recent IF: 1.298; 2007 IF: 1.117 | |||
| Call Number | UA @ admin @ c:irua:66602 | Serial | 5676 | ||
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