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Author | Sargin, G.O.; Sarikurt, S.; Sevincli, H.; Sevik, C. | ||||
Title | The peculiar potential of transition metal dichalcogenides for thermoelectric applications : a perspective on future computational research | Type | A1 Journal article | ||
Year | 2023 | Publication | Journal of applied physics | Abbreviated Journal | |
Volume | 133 | Issue | 15 | Pages | 150902-150937 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The peculiar potential transition metal dichalcogenides in regard to sensor and device applications have been exhibited by both experimental and theoretical studies. The use of these materials, thermodynamically stable even at elevated temperatures, particularly in nano- and optoelectronic technology, is about to come true. On the other hand, the distinct electronic and thermal transport properties possessing unique coherency, which may result in higher thermoelectric efficiency, have also been reported. However, exploiting this potential in terms of power generation and cooling applications requires a deeper understanding of these materials in this regard. This perspective study, concentrated with this intention, summarizes thermoelectric research based on transition metal dichalcogenides from a broad perspective and also provides a general evaluation of future theoretical investigations inevitable to shed more light on the physics of electronic and thermal transport in these materials and to lead future experimental research. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001079329000001 | Publication Date | 2023-04-27 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.2 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 3.2; 2023 IF: 2.068 | |||
Call Number | UA @ admin @ c:irua:200351 | Serial | 9105 | ||
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Author | Bal, K.M.; Neyts, E.C. | ||||
Title | Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theory | Type | A1 Journal article | ||
Year | 2022 | Publication | Journal Of Chemical Physics | Abbreviated Journal | J Chem Phys |
Volume | 157 | Issue | 18 | Pages | 184113-10 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | We calculate bubble nucleation rates in a Lennard-Jones fluid through explicit molecular dynamics simulations. Our approach-based on a recent free energy method (dubbed reweighted Jarzynski sampling), transition state theory, and a simple recrossing correction-allows us to probe a fairly wide range of rates in several superheated and cavitation regimes in a consistent manner. Rate predictions from this approach bridge disparate independent literature studies on the same model system. As such, we find that rate predictions based on classical nucleation theory, direct brute force molecular dynamics simulations, and seeding are consistent with our approach and one another. Published rates derived from forward flux sampling simulations are, however, found to be outliers. This study serves two purposes: First, we validate the reliability of common modeling techniques and extrapolation approaches on a paradigmatic problem in materials science and chemical physics. Second, we further test our highly generic recipe for rate calculations, and establish its applicability to nucleation processes. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000885260600002 | Publication Date | 2022-11-14 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-9606 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.4 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 4.4 | |||
Call Number | UA @ admin @ c:irua:192076 | Serial | 7266 | ||
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Author | Yu, Y.; Xie, X.; Liu, X.; Li, J.; Peeters, F.M.; Li, L. | ||||
Title | Two-dimensional semimetal states in transition metal trichlorides : a first-principles study | Type | A1 Journal article | ||
Year | 2022 | Publication | Applied physics letters | Abbreviated Journal | Appl Phys Lett |
Volume | 121 | Issue | 11 | Pages | 112405-112407 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The two-dimensional (2D) transition metal trihalide (TMX3, X = Cl, Br, I) family has attracted considerable attention in recent years due to the realization of CrCl3, CrBr3, and CrI3 monolayers. Up to now, the main focus of the theoretically predicted TMX3 monolayers has been on the Chern insulator states, which can realize the quantum anomalous Hall effect. Here, using first-principles calculations, we theoretically demonstrate that the stable OsCl3 monolayer has a ferromagnetic ground state and a spin-polarized Dirac point without spin-orbit coupling (SOC), which disappears in the band structure of a Janus OsBr1.5Cl1.5 monolayer. We find that OsCl3 exhibits in-plane magnetization when SOC is included. By manipulating the magnetization direction along the C-2 symmetry axis of the OsCl3 structure, a gapless half-Dirac semimetal state with SOC can be achieved, which is different from the gapped Chern insulator state. Both semimetal states of OsCl3 monolayer without and with SOC exhibit a linear half-Dirac point (twofold degenerate) with high Fermi velocities. The achievement of the 2D semimetal state with SOC is expected to be found in other TMX3 monolayers, and we confirm it in a TiCl3 monolayer. This provides a different perspective to study the band structure with SOC of the 2D TMX3 family. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000863219400003 | Publication Date | 2022-09-15 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-6951; 1077-3118 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 4 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 4 | |||
Call Number | UA @ admin @ c:irua:191541 | Serial | 7223 | ||
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Author | Gao, C.; Hofer, C.; Jannis, D.; Béché, A.; Verbeeck, J.; Pennycook, T.J. | ||||
Title | Overcoming contrast reversals in focused probe ptychography of thick materials: An optimal pipeline for efficiently determining local atomic structure in materials science | Type | A1 Journal article | ||
Year | 2022 | Publication | Applied physics letters | Abbreviated Journal | Appl Phys Lett |
Volume | 121 | Issue | 8 | Pages | 081906 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Ptychography provides highly efficient imaging in scanning transmission electron microscopy (STEM), but questions have remained over its applicability to strongly scattering samples such as those most commonly seen in materials science. Although contrast reversals can appear in ptychographic phase images as the projected potentials of the sample increase, we show here how these can be easily overcome by a small amount of defocus. The amount of defocus is small enough that it not only can exist naturally when focusing using the annular dark field (ADF) signal but can also be adjusted post acquisition. The ptychographic images of strongly scattering materials are clearer at finite doses than other STEM techniques and can better reveal light atomic columns within heavy lattices. In addition, data for ptychography can now be collected simultaneously with the fastest of ADF scans. This combination of sensitivity and interpretability presents an ideal workflow for materials science. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000844403300006 | Publication Date | 2022-08-22 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-6951 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4 | Times cited | 9 | Open Access | OpenAccess |
Notes | European Research Council, 802123-HDEM ; HORIZON EUROPE European Research Council, 823717-ESTEEM3 ; Fonds Wetenschappelijk Onderzoek, G042920N ; Fonds Wetenschappelijk Onderzoek, G042820N ; Horizon 2020 Framework Programme, 101017720 ; Fonds Wetenschappelijk Onderzoek, G013122N ; esteem3reported; esteem3jra | Approved | Most recent IF: 4 | ||
Call Number | EMAT @ emat @c:irua:190670 | Serial | 7120 | ||
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Author | Bruggeman, P.J.; Bogaerts, A.; Pouvesle, J.M.; Robert, E.; Szili, E.J. | ||||
Title | Plasma–liquid interactions | Type | A1 Journal Article | ||
Year | 2021 | Publication | Journal Of Applied Physics | Abbreviated Journal | J Appl Phys |
Volume | 130 | Issue | 20 | Pages | 200401 |
Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | Publication Date | 2021-11-28 | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-8979 | ISBN | Additional Links | UA library record | |
Impact Factor | 2.068 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 2.068 | |||
Call Number | PLASMANT @ plasmant @c:irua:184245 | Serial | 6830 | ||
Permanent link to this record | |||||
Author | Bal, K.M. | ||||
Title | Nucleation rates from small scale atomistic simulations and transition state theory | Type | A1 Journal article | ||
Year | 2021 | Publication | Journal Of Chemical Physics | Abbreviated Journal | J Chem Phys |
Volume | 155 | Issue | 14 | Pages | 144111 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The evaluation of nucleation rates from molecular dynamics trajectories is hampered by the slow nucleation time scale and impact of finite size effects. Here, we show that accurate nucleation rates can be obtained in a very general fashion relying only on the free energy barrier, transition state theory, and a simple dynamical correction for diffusive recrossing. In this setup, the time scale problem is overcome by using enhanced sampling methods, in casu metadynamics, whereas the impact of finite size effects can be naturally circumvented by reconstructing the free energy surface from an appropriate ensemble. Approximations from classical nucleation theory are avoided. We demonstrate the accuracy of the approach by calculating macroscopic rates of droplet nucleation from argon vapor, spanning 16 orders of magnitude and in excellent agreement with literature results, all from simulations of very small (512 atom) systems. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000755502100008 | Publication Date | 2021-09-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-9606 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.965 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 2.965 | |||
Call Number | UA @ admin @ c:irua:184937 | Serial | 8320 | ||
Permanent link to this record | |||||
Author | Vanraes, P.; Parayil Venugopalan, S.; Bogaerts, A. | ||||
Title | Multiscale modeling of plasma–surface interaction—General picture and a case study of Si and SiO2etching by fluorocarbon-based plasmas | Type | A1 Journal Article | ||
Year | 2021 | Publication | Applied Physics Reviews | Abbreviated Journal | Appl Phys Rev |
Volume | 8 | Issue | 4 | Pages | 041305 |
Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
Abstract | The physics and chemistry of plasma–surface interaction is a broad domain relevant to various applications and several natural processes, including plasma etching for microelectronics fabrication, plasma deposition, surface functionalization, nanomaterial synthesis, fusion reactors, and some astrophysical and meteorological phenomena. Due to their complex nature, each of these processes is generally investigated in separate subdomains, which are considered to have their own theoretical, modeling, and experimental challenges. In this review, however, we want to emphasize the overarching nature of plasma–surface interaction physics and chemistry, by focusing on the general strategy for its computational simulation. In the first half of the review, we provide a menu card with standard and less standardized computational methods to be used for the multiscale modeling of the underlying processes. In the second half, we illustrate the benefits and potential of the multiscale modeling strategy with a case study of Si and SiO2 etching by fluorocarbon plasmas and identify the gaps in knowledge still present on this intensely investigated plasma–material combination, both on a qualitative and quantitative level. Remarkably, the dominant etching mechanisms remain the least understood. The resulting new insights are of general relevance, for all plasmas and materials, including their various applications. We therefore hope to motivate computational and experimental scientists and engineers to collaborate more intensely on filling the existing gaps in knowledge. In this way, we expect that research will overcome a bottleneck stage in the development and optimization of multiscale models, and thus the fundamental understanding of plasma–surface interaction. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000754799700001 | Publication Date | 2021-10-07 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1931-9401 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 13.667 | Times cited | Open Access | OpenAccess | |
Notes | Asml; P. Vanraes acknowledges funding by ASML for the project “Computational simulation of plasma etching of trench structures.” P. Vanraes wishes to thank Violeta Georgieva and Stefan Tinck for the fruitful discussions on the HPEM code, Yu-Ru Zhang for an example of the CCP reactor code, and Karel Venken for his technical help with the server maintenance and use. P. Vanraes and A. Bogaerts want to express their gratitude to Mark J. Kushner (University of Michigan) for the sharing of the HPEM and MCFPM codes and for the interesting exchange of views. S. P. Venugopalan wishes to thank Sander Wuister, Coen Verschuren, Michael Kubis, Mohammad Kamali, | Approved | Most recent IF: 13.667 | ||
Call Number | PLASMANT @ plasmant @c:irua:183287 | Serial | 6814 | ||
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Author | Saiz, F.; Karaaslan, Y.; Rurali, R.; Sevik, C. | ||||
Title | Interatomic potential for predicting the thermal conductivity of zirconium trisulfide monolayers with molecular dynamics | Type | A1 Journal article | ||
Year | 2021 | Publication | Journal Of Applied Physics | Abbreviated Journal | J Appl Phys |
Volume | 129 | Issue | 15 | Pages | 155105 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | We present here a new interatomic potential parameter set to predict the thermal conductivity of zirconium trisulfide monolayers. The generated Tersoff-type force field is parameterized using data collected with first-principles calculations. We use non-equilibrium molecular dynamics simulations to predict the thermal conductivity. The generated parameters result in very good agreement in structural, mechanical, and dynamical parameters. The room temperature lattice thermal conductivity ( kappa) of the considered crystal is predicted to be kappa x x = 25.69Wm – 1K – 1 and kappa y y = 42.38Wm – 1K – 1, which both agree well with their corresponding first-principles values with a discrepancy of less than 5%. Moreover, the calculated kappa variation with temperature (200 and 400 K) are comparable within the framework of the accuracy of both first-principles and molecular dynamics simulations. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000641993600001 | Publication Date | 2021-04-19 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.068 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 2.068 | |||
Call Number | UA @ admin @ c:irua:178234 | Serial | 8112 | ||
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Author | Bafekry, A.; Sarsari, I.A.; Faraji, M.; Fadlallah, M.M.; Jappor, H.R.; Karbasizadeh, S.; Nguyen, V.; Ghergherehchi, M. | ||||
Title | Electronic and magnetic properties of two-dimensional of FeX (X = S, Se, Te) monolayers crystallize in the orthorhombic structures | Type | A1 Journal article | ||
Year | 2021 | Publication | Applied Physics Letters | Abbreviated Journal | Appl Phys Lett |
Volume | 118 | Issue | 14 | Pages | 143102 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | In this Letter, we explore the lattice, dynamical stability, and electronic and magnetic properties of FeTe bulk and FeX (X=S, Se, Te) monolayers using the density functional calculations. The phonon dispersion relation, elastic stability criteria, and cohesive energy results show the stability of studied FeX monolayers. The mechanical properties reveal that all FeX monolayers have a brittle nature. Furthermore, these structures are stable as we move down the 6A group in the periodic table, i.e., from S, Se, and Te. The stability and work function decrease as the electronegativity decreases. The spin-polarized electronic structures demonstrate that the FeTe monolayer has a total magnetization of 3.8 mu (B), which is smaller than the magnetization of FeTe bulk (4.7 mu (B)). However, FeSe and FeS are nonmagnetic monolayers. The FeTe monolayer can be a good candidate material for spin filter applications due to its electronic and magnetic properties. This study highlights the bright prospect for the application of FeX monolayers in electronic structures. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000637703700001 | Publication Date | 2021-04-07 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-6951; 1077-3118 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.411 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 3.411 | |||
Call Number | UA @ admin @ c:irua:177731 | Serial | 6985 | ||
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Author | Bafekry, A.; Stampfl, C.; Naseri, M.; Fadlallah, M.M.; Faraji, M.; Ghergherehchi, M.; Gogova, D.; Feghhi, S.A.H. | ||||
Title | Effect of electric field and vertical strain on the electro-optical properties of the MoSi2N4 bilayer : a first-principles calculation | Type | A1 Journal article | ||
Year | 2021 | Publication | Journal Of Applied Physics | Abbreviated Journal | J Appl Phys |
Volume | 129 | Issue | 15 | Pages | 155103 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Recently, a two-dimensional (2D) MoSi 2N 4 (MSN) structure has been successfully synthesized [Hong et al., Science 369(6504), 670-674 (2020)]. Motivated by this result, we investigate the structural, electronic, and optical properties of MSN monolayer (MSN-1L) and bilayer (MSN-2L) under the applied electric field (E-field) and strain using density functional theory calculations. We find that the MSN-2L is a semiconductor with an indirect bandgap of 1.60 (1.80)eV using Perdew-Burke-Ernzerhof (HSE06). The bandgap of MSN-2L decreases as the E-field increases from 0.1 to 0.6V/angstrom and for larger E-field up to 1.0V/angstrom the bilayer becomes metallic. As the vertical strain increases, the bandgap decreases; more interestingly, a semiconductor to a metal phase transition is observed at a strain of 12 %. Furthermore, the optical response of the MSN-2L is in the ultraviolet (UV) region of the electromagnetic spectrum. The absorption edge exhibits a blue shift by applying an E-field or a vertical compressive strain. The obtained interesting properties suggest MSN-2L as a promising material in electro-mechanical and UV opto-mechanical devices. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000640620400003 | Publication Date | 2021-04-15 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.068 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 2.068 | |||
Call Number | UA @ admin @ c:irua:178233 | Serial | 6981 | ||
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Author | Vanraes, P.; Bogaerts, A. | ||||
Title | The essential role of the plasma sheath in plasma–liquid interaction and its applications—A perspective | Type | A1 Journal Article | ||
Year | 2021 | Publication | Journal Of Applied Physics | Abbreviated Journal | J Appl Phys |
Volume | 129 | Issue | 22 | Pages | 220901 |
Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
Abstract | Based on the current knowledge, a plasma–liquid interface looks and behaves very differently from its counterpart at a solid surface. Local processes characteristic to most liquids include a stronger evaporation, surface deformations, droplet ejection, possibly distinct mechanisms behind secondary electron emission, the formation of an electric double layer, and an ion drift-mediated liquid resistivity. All of them can strongly influence the interfacial charge distribution. Accordingly, the plasma sheath at a liquid surface is most likely unique in its own way, both with respect to its structure and behavior. However, insights into these properties are still rather scarce or uncertain, and more studies are required to further disclose them. In this Perspective, we argue why more research on the plasma sheath is not only recommended but also crucial to an accurate understanding of the plasma–liquid interaction. First, we analyze how the sheath regulates various elementary processes at the plasma–liquid interface, in terms of the electrical coupling, the bidirectional mass transport, and the chemistry between plasma and liquid phase. Next, these three regulatory functions of the sheath are illustrated for concrete applications. Regarding the electrical coupling, a great deal of attention is paid to the penetration of fields into biological systems due to their relevance for plasma medicine, plasma agriculture, and food processing. Furthermore, we illuminate the role of the sheath in nuclear fusion, nanomaterial synthesis, and chemical applications. As such, we hope to motivate the plasma community for more fundamental research on plasma sheaths at liquid surfaces. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000681700000013 | Publication Date | 2021-06-14 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-8979 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.068 | Times cited | Open Access | OpenAccess | |
Notes | P.V. thanks Dr. Angela Privat Maldonado (University of Antwerp) for the fruitful discussions on Sec. III and Professor Mark J. Kushner (University of Michigan) for the interesting discussion on Ref. 198. | Approved | Most recent IF: 2.068 | ||
Call Number | PLASMANT @ plasmant @c:irua:178814 | Serial | 6794 | ||
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Author | Do, M.T.; Gauquelin, N.; Nguyen, M.D.; Blom, F.; Verbeeck, J.; Koster, G.; Houwman, E.P.; Rijnders, G. | ||||
Title | Interface degradation and field screening mechanism behind bipolar-cycling fatigue in ferroelectric capacitors | Type | A1 Journal article | ||
Year | 2021 | Publication | Apl Materials | Abbreviated Journal | Apl Mater |
Volume | 9 | Issue | 2 | Pages | 021113 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Polarization fatigue, i.e., the loss of polarization of ferroelectric capacitors upon field cycling, has been widely discussed as an interface related effect. However, mechanism(s) behind the development of fatigue have not been fully identified. Here, we study the fatigue mechanisms in Pt/PbZr0.52Ti0.48O3/SrRuO3 (Pt/PZT/SRO) capacitors in which all layers are fabricated by pulsed laser deposition without breaking the vacuum. With scanning transmission electron microscopy, we observed that in the fatigued capacitor, the Pt/PZT interface becomes structurally degraded, forming a 5 nm-10 nm thick non-ferroelectric layer of crystalline ZrO2 and diffused Pt grains. We then found that the fatigued capacitors can regain the full initial polarization switching if the externally applied field is increased to at least 10 times the switching field of the pristine capacitor. These findings suggest that polarization fatigue is driven by a two-step mechanism. First, the transient depolarization field that repeatedly appears during the domain switching under field cycling causes decomposition of the metal/ferroelectric interface, resulting in a non-ferroelectric degraded layer. Second, this interfacial non-ferroelectric layer screens the external applied field causing an increase in the coercive field beyond the usually applied maximum field and consequently suppresses the polarization switching in the cycled capacitor. Our work clearly confirms the key role of the electrode/ferroelectric interface in the endurance of ferroelectric-based devices. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000630052100006 | Publication Date | 2021-02-09 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2166-532x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.335 | Times cited | 5 | Open Access | OpenAccess |
Notes | This work was supported by the Nederlandse Organisatie voor Wetenschappelijk Onderzoek through Grant No. F62.3.15559. The Qu-Ant-EM microscope and the direct electron detector were partly funded by the Hercules fund from the Flemish Government. N.G. and J.V. acknowledge funding from the GOA project “Solarpaint” of the University of Antwerp. This work has also received funding from the European Union's Horizon 2020 research and innovation program under Grant No. 823717-ESTEEM3. We acknowledge D. Chezganov for his useful insights. | Approved | Most recent IF: 4.335 | ||
Call Number | UA @ admin @ c:irua:177663 | Serial | 6783 | ||
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Author | Hamid, I.; Jalali, H.; Peeters, F.M.; Neek-Amal, M. | ||||
Title | Abnormal in-plane permittivity and ferroelectricity of confined water : from sub-nanometer channels to bulk | Type | A1 Journal article | ||
Year | 2021 | Publication | Journal Of Chemical Physics | Abbreviated Journal | J Chem Phys |
Volume | 154 | Issue | 11 | Pages | 114503 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Dielectric properties of nano-confined water are important in several areas of science, i.e., it is relevant in the dielectric double layer that exists in practically all heterogeneous fluid-based systems. Molecular dynamics simulations are used to predict the in-plane dielectric properties of confined water in planar channels of width ranging from sub-nanometer to bulk. Because of suppressed rotational degrees of freedom near the confining walls, the dipole of the water molecules tends to be aligned parallel to the walls, which results in a strongly enhanced in-plane dielectric constant (epsilon (parallel to)) reaching values of about 120 for channels with height 8 angstrom < h < 10 angstrom. With the increase in the width of the channel, we predict that epsilon (parallel to) decreases nonlinearly and reaches the bulk value for h > 70 angstrom. A stratified continuum model is proposed that reproduces the h > 10 angstrom dependence of epsilon (parallel to). For sub-nanometer height channels, abnormal behavior of epsilon (parallel to) is found with two orders of magnitude reduction of epsilon (parallel to) around h similar to 7.5 angstrom, which is attributed to the formation of a particular ice phase that exhibits long-time (similar to mu s) stable ferroelectricity. This is of particular importance for the understanding of the influence of confined water on the functioning of biological systems. | ||||
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Language | Wos | 000629831900001 | Publication Date | 2021-03-17 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-9606 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.965 | Times cited | 9 | Open Access | OpenAccess |
Notes | Approved | Most recent IF: 2.965 | |||
Call Number | UA @ admin @ c:irua:177579 | Serial | 6967 | ||
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Author | Payne, L.M.; Masia, F.; Zilli, A.; Albrecht, W.; Borri, P.; Langbein, W. | ||||
Title | Quantitative morphometric analysis of single gold nanoparticles by optical extinction microscopy: Material permittivity and surface damping effects | Type | A1 Journal article | ||
Year | 2021 | Publication | Journal Of Chemical Physics | Abbreviated Journal | J Chem Phys |
Volume | 154 | Issue | 4 | Pages | 044702 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000630495600001 | Publication Date | 2021-01-28 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 0021-9606 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.965 | Times cited | Open Access | OpenAccess | |
Notes | This work was supported by the Welsh Government Life Sciences Bridging Fund (Grant No. LSBF/R6-005), the UK EPSRC (Grant Nos. EP/I005072/1 and EP/M028313/1), and the European Commission (Grant No. EUSMI E191000350). P.B. acknowledges the Royal Society for her Wolfson research merit award (Grant No. WM140077). F.M. acknowledges the Ser Cymru II programme (Case ID 80762-CU-148) which is part-funded by Cardiff University and the European Regional Development Fund through the Welsh Government. W.A. acknowledges an Individual Fellowship from the Marie Skłodowska-Curie actions (MSCA) under the EU’s Horizon 2020 program (Grant No. 797153, SOPMEN) and Sara Bals for supporting the STEM measurements. The brightfield TEM was performed by Thomas Davies at Cardiff University. We acknowledge Iestyn Pope for technical support of the optical equipment. | Approved | Most recent IF: 2.965 | ||
Call Number | EMAT @ emat @c:irua:177566 | Serial | 6748 | ||
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Author | Li, Q.N.; Xu, W.; Xiao, Y.M.; Ding, L.; Van Duppen, B.; Peeters, F.M. | ||||
Title | Optical absorption window in Na₃Bi based three-dimensional Dirac electronic system | Type | A1 Journal article | ||
Year | 2020 | Publication | Journal Of Applied Physics | Abbreviated Journal | J Appl Phys |
Volume | 128 | Issue | 15 | Pages | 155707 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | We present a detailed theoretical study of the optoelectronic properties of a Na3Bi based three-dimensional Dirac electronic system (3DDES). The optical conductivity is evaluated using the energy-balance equation derived from a Boltzmann equation, where the electron Hamiltonian is taken from a simplified k . p approach. We find that for short-wavelength irradiation, the optical absorption in Na3Bi is mainly due to inter-band electronic transitions. In contrast to the universal optical conductance observed for graphene, the optical conductivity for Na3Bi based 3DDES depends on the radiation frequency but not on temperature, carrier density, and electronic relaxation time. In the radiation wavelength regime of about 5 mu m, < lambda < 200 mu m, an optical absorption window is found. This is similar to what is observed in graphene. The position and width of the absorption window depend on the direction of the light polarization and sensitively on temperature, carrier density, and electronic relaxation time. Particularly, we demonstrate that the inter-band optical absorption channel can be switched on and off by applying the gate voltage. This implies that similar to graphene, Na3Bi based 3DDES can also be applied in infrared electro-optical modulators. Our theoretical findings are helpful in gaining an in-depth understanding of the basic optoelectronic properties of recently discovered 3DDESs. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000585807400004 | Publication Date | 2020-10-21 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 3.2 | Times cited | Open Access | ||
Notes | ; This work was supported by the National Natural Science Foundation of China (NNSFC Nos. U1930116, U1832153, 11764045, 11574319, and 11847054) and the Center of Science and Technology of Hefei Academy of Science (No. 2016FXZY002). Applied Basic Research Foundation of Department of Science and Technology of Yunnan Province (No. 2019FD134), the Department of Education of Yunnan Province (No. 2018JS010), the Young Backbone Teachers Training Program of Yunnan University, and the Department of Science and Technology of Yunnan Province are acknowledged. ; | Approved | Most recent IF: 3.2; 2020 IF: 2.068 | ||
Call Number | UA @ admin @ c:irua:173591 | Serial | 6571 | ||
Permanent link to this record | |||||
Author | Wang, J.; Gauquelin, N.; Huijben, M.; Verbeeck, J.; Rijnders, G.; Koster, G. | ||||
Title | Metal-insulator transition of SrVO 3 ultrathin films embedded in SrVO 3 / SrTiO 3 superlattices | Type | A1 Journal article | ||
Year | 2020 | Publication | Applied Physics Letters | Abbreviated Journal | Appl Phys Lett |
Volume | 117 | Issue | 13 | Pages | 133105 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | The metal-insulator transition (MIT) in strongly correlated oxides is a topic of great interest for its potential applications, such as Mott field effect transistors and sensors. We report that the MIT in high quality epitaxial SrVO3 (SVO) thin films is present as the film thickness is reduced, lowering the dimensionality of the system, and electron-electron correlations start to become the dominant interactions. The critical thickness of 3 u.c is achieved by avoiding effects due to off-stoichiometry using optimal growth conditions and excluding any surface effects by a STO capping layer. Compared to the single SVO thin films, conductivity enhancement in SVO/STO superlattices is observed. This can be explained by the interlayer coupling effect between SVO sublayers in the superlattices. Magnetoresistance and Hall measurements indicate that the dominant driving force of MIT is the electron–electron interaction. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000577126100001 | Publication Date | 2020-09-28 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-6951 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4 | Times cited | 8 | Open Access | OpenAccess |
Notes | Nederlandse Organisatie voor Wetenschappelijk Onderzoek, 13HTSM01 ; | Approved | Most recent IF: 4; 2020 IF: 3.411 | ||
Call Number | EMAT @ emat @c:irua:172461 | Serial | 6415 | ||
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Author | Bal, K.M.; Fukuhara, S.; Shibuta, Y.; Neyts, E.C. | ||||
Title | Free energy barriers from biased molecular dynamics simulations | Type | A1 Journal article | ||
Year | 2020 | Publication | Journal Of Chemical Physics | Abbreviated Journal | J Chem Phys |
Volume | 153 | Issue | 11 | Pages | 114118 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Atomistic simulation methods for the quantification of free energies are in wide use. These methods operate by sampling the probability density of a system along a small set of suitable collective variables (CVs), which is, in turn, expressed in the form of a free energy surface (FES). This definition of the FES can capture the relative stability of metastable states but not that of the transition state because the barrier height is not invariant to the choice of CVs. Free energy barriers therefore cannot be consistently computed from the FES. Here, we present a simple approach to calculate the gauge correction necessary to eliminate this inconsistency. Using our procedure, the standard FES as well as its gauge-corrected counterpart can be obtained by reweighing the same simulated trajectory at little additional cost. We apply the method to a number of systems—a particle solvated in a Lennard-Jones fluid, a Diels–Alder reaction, and crystallization of liquid sodium—to demonstrate its ability to produce consistent free energy barriers that correctly capture the kinetics of chemical or physical transformations, and discuss the additional demands it puts on the chosen CVs. Because the FES can be converged at relatively short (sub-ns) time scales, a free energy-based description of reaction kinetics is a particularly attractive option to study chemical processes at more expensive quantum mechanical levels of theory. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000574665600004 | Publication Date | 2020-09-21 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-9606 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.4 | Times cited | Open Access | ||
Notes | Japan Society for the Promotion of Science, 19H02415 18J22727 ; Fonds Wetenschappelijk Onderzoek, 12ZI420N ; This work was supported, in part, by a Grant-in-Aid for Scientific Research (B) (Grant No. 19H02415) and Grant-in-Aid for a JSPS Research Fellow (Grant No. 18J22727) from the Japan Society for the Promotion of Science (JSPS), Japan. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant No. 12ZI420N. S.F. was supported by JSPS through the Program for Leading Graduate Schools (MERIT). The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. The authors are grateful to Pablo Piaggi for making the pair entropy CV code publicly available. | Approved | Most recent IF: 4.4; 2020 IF: 2.965 | ||
Call Number | PLASMANT @ plasmant @c:irua:172456 | Serial | 6420 | ||
Permanent link to this record | |||||
Author | Khanam, A.; Vohra, A.; Slotte, J.; Makkonen, I.; Loo, R.; Pourtois, G.; Vandervorst, W. | ||||
Title | A demonstration of donor passivation through direct formation of V-As-i complexes in As-doped Ge1-XSnx | Type | A1 Journal article | ||
Year | 2020 | Publication | Journal Of Applied Physics | Abbreviated Journal | J Appl Phys |
Volume | 127 | Issue | 19 | Pages | 195703 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Positron annihilation spectroscopy in the Doppler and coincidence Doppler mode was applied on Ge1 xSnx epitaxial layers, grown by chemical vapor deposition with different total As concentrations (1019-1021 cm3), high active As concentrations (1019 cm3), and similar Sn concentrations (5.9%-6.4%). Positron traps are identified as mono-vacancy complexes. Vacancy-As complexes, V-Asi, formed during the growth were studied to deepen the understanding of the electrical passivation of the Ge1 xSnx:As epilayers. Larger monovacancy complexes, V-Asi (i 2), are formed as the As doping increases. The total As concentration shows a significant impact on the saturation of the number of As atoms (i 1/4 4) around the vacancies in the sample epilayers. The presence of V-Asi complexes decreases the dopant activation in the Ge1 xSnx:As epilayers. Furthermore, the presence of Sn failed to hinder the formation of larger V-Asi complexes and thus failed to reduce the donor-deactivation. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000536196000003 | Publication Date | 2020-05-15 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.2 | Times cited | Open Access | ||
Notes | ; ; | Approved | Most recent IF: 3.2; 2020 IF: 2.068 | ||
Call Number | UA @ admin @ c:irua:170252 | Serial | 6447 | ||
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Author | Bafekry, A.; Shayesteh, S.F.; Peeters, F.M. | ||||
Title | Two-dimensional carbon nitride (2DCN) nanosheets : tuning of novel electronic and magnetic properties by hydrogenation, atom substitution and defect engineering | Type | A1 Journal article | ||
Year | 2019 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
Volume | 126 | Issue | 21 | Pages | 215104 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | By employing first-principles calculations within the framework of density functional theory, we investigated the structural, electronic, and magnetic properties of graphene and various two-dimensional carbon-nitride (2DNC) nanosheets. The different 2DCN gives rise to diverse electronic properties such as metals (C3N2), semimetals (C4N and C9N4), half-metals (C4N3), ferromagnetic-metals (C9N7), semiconductors (C2N, C3N, C3N4, C6N6, and C6N8), spin-glass semiconductors (C10N9 and C14N12), and insulators (C2N2). Furthermore, the effects of adsorption and substitution of hydrogen atoms as well as N-vacancy defects on the electronic and magnetic properties are systematically studied. The introduction of point defects, including N vacancies, interstitial H impurity into graphene and different 2DCN crystals, results in very different band structures. Defect engineering leads to the discovery of potentially exotic properties that make 2DCN interesting for future investigations and emerging technological applications with precisely tailored properties. These properties can be useful for applications in various fields such as catalysis, energy storage, nanoelectronic devices, spintronics, optoelectronics, and nanosensors. Published under license by AIP Publishing. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000504007300023 | Publication Date | 2019-12-02 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.068 | Times cited | 57 | Open Access | |
Notes | Approved | Most recent IF: 2.068 | |||
Call Number | UA @ admin @ c:irua:165733 | Serial | 6329 | ||
Permanent link to this record | |||||
Author | Vohra, A.; Khanam, A.; Slotte, J.; Makkonen, I.; Pourtois, G.; Porret, C.; Loo, R.; Vandervorst, W. | ||||
Title | Heavily phosphorus doped germanium : strong interaction of phosphorus with vacancies and impact of tin alloying on doping activation | Type | A1 Journal article | ||
Year | 2019 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
Volume | 125 | Issue | 22 | Pages | 225703 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | We examined the vacancy trapping proficiency of Sn and P atoms in germanium using positron annihilation spectroscopy measurements, sensitive to the open-volume defects. Epitaxial Ge1 xSnx films were grown by chemical vapor deposition with different P concentrations in the 3: 0 1019-1: 5 1020 cm 3 range. We corroborate our findings with first principles simulations. Codoping of Ge with a Sn concentration of up to 9% is not an efficient method to suppress the free vacancy concentration and the formation of larger phosphorus-vacancy complexes. Experimental results confirm an increase in the number of P atoms around the monovacancy with P-doping, leading to dopant deactivation in epitaxial germanium-tin layers with similar Sn content. Vice versa, no impact on the improvement of maximum achieved P activation in Ge with increasing Sn-doping has been observed. Theoretical calculations also confirm that Pn-V (vacancy) complexes are energetically more stable than the corresponding SnmPn-V and Snm-V defect structures with the same number of alien atoms (Sn or P) around the monovacancy. he strong attraction of vacancies to the phosphorus atoms remains the dominant dopant deactivation mechanism in Ge as well as in Ge1 xSnx. Published under license by AIP Publishing. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000471698600044 | Publication Date | 2019-06-10 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.068 | Times cited | 1 | Open Access | |
Notes | Approved | Most recent IF: 2.068 | |||
Call Number | UA @ admin @ c:irua:161333 | Serial | 6300 | ||
Permanent link to this record | |||||
Author | Li, L.L.; Peeters, F.M. | ||||
Title | Strain engineered linear dichroism and Faraday rotation in few-layer phosphorene | Type | A1 Journal article | ||
Year | 2019 | Publication | Applied physics letters | Abbreviated Journal | Appl Phys Lett |
Volume | 114 | Issue | 24 | Pages | 243102 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | We investigate theoretically the linear dichroism and the Faraday rotation of strained few-layer phosphorene, where strain is applied uniaxially along the armchair or zigzag direction of the phosphorene lattice. We calculate the optical conductivity tensor of uniaxially strained few-layer phosphorene by means of the Kubo formula within the tight-binding approach. We show that the linear dichroism and the Faraday rotation of few-layer phosphorene can be significantly modulated by the applied strain. The modulation depends strongly on both the magnitude and direction of strain and becomes more pronounced with increasing number of phosphorene layers. Our results are relevant for mechano-optoelectronic applications based on optical absorption and Hall effects in strained few-layer phosphorene. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000472599100029 | Publication Date | 2019-06-17 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-6951; 1077-3118 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.411 | Times cited | 11 | Open Access | |
Notes | ; This work was financially supported by the Flemish Science Foundation (FWO-Vl) and by the FLAG-ERA Project TRANS-2D-TMD. ; | Approved | Most recent IF: 3.411 | ||
Call Number | UA @ admin @ c:irua:161327 | Serial | 5428 | ||
Permanent link to this record | |||||
Author | Guzzinati, G.; Ghielens, W.; Mahr, C.; Béché, A.; Rosenauer, A.; Calders, T.; Verbeeck, J. | ||||
Title | Electron Bessel beam diffraction for precise and accurate nanoscale strain mapping | Type | A1 Journal article | ||
Year | 2019 | Publication | Applied physics letters | Abbreviated Journal | Appl Phys Lett |
Volume | 114 | Issue | 24 | Pages | 243501 |
Keywords | A1 Journal article; ADReM Data Lab (ADReM); Electron microscopy for materials research (EMAT) | ||||
Abstract | Strain has a strong effect on the properties of materials and the performance of electronic devices. Their ever shrinking size translates into a constant demand for accurate and precise measurement methods with a very high spatial resolution. In this regard, transmission electron microscopes are key instruments thanks to their ability to map strain with a subnanometer resolution. Here, we present a method to measure strain at the nanometer scale based on the diffraction of electron Bessel beams. We demonstrate that our method offers a strain sensitivity better than 2.5 × 10−4 and an accuracy of 1.5 × 10−3, competing with, or outperforming, the best existing methods with a simple and easy to use experimental setup. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000472599100019 | Publication Date | 2019-06-17 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-6951 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.411 | Times cited | 17 | Open Access | OpenAccess |
Notes | Deutsche Forschungsgemeinschaft, RO2057/12-2 ; Fonds Wetenschappelijk Onderzoek, G.0934.17N ; | Approved | Most recent IF: 3.411 | ||
Call Number | EMAT @ emat @UA @ admin @ c:irua:160119 | Serial | 5181 | ||
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Author | Chen, Q.; Li, L.L.; Peeters, F.M. | ||||
Title | Inner and outer ring states of MoS2 quantum rings : energy spectrum, charge and spin currents | Type | A1 Journal article | ||
Year | 2019 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
Volume | 125 | Issue | 24 | Pages | 244303 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | We investigate the energy levels and persistent currents of MoS2 quantum rings having different shapes and edge types in the presence of a perpendicular magnetic field by means of the tight-binding approach. We find states localized at the inner and outer boundaries of the ring. These energy levels exhibit different magnetic field dependences for the inner and outer ring states due to their different localization properties. They both exhibit the usual Aharanov-Bohm oscillations but with different oscillation periods. In the presence of spin-orbit coupling, we show distinct spin and charge persistent currents for inner and outer ring states. We find well-defined spin currents with negligibly small charge currents. This is because the local currents of spin-up and -down states flow in opposite directions. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000474439600026 | Publication Date | 2019-06-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.068 | Times cited | 10 | Open Access | |
Notes | ; This work was supported by the Hunan Provincial Natural Science Foundation of China (Nos. 2015JJ2040, 2018JJ2080, and 2018JJ4047), the National Natural Science Foundation of China (NNSFC) (No. 51502087), the Scientific Research Fund of Hunan Provincial Education Department (Nos. 15A042, 15B056, and 17B060), and the Flemish Science Foundation (FWO-VI). ; | Approved | Most recent IF: 2.068 | ||
Call Number | UA @ admin @ c:irua:161309 | Serial | 5417 | ||
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Author | Sun, J.-Y.; Wen, D.-Q.; Zhang, Q.-Z.; Liu, Y.-X.; Wang, Y.-N. | ||||
Title | The effects of electron surface interactions in geometrically symmetric capacitive RF plasmas in the presence of different electrode surface materials | Type | A1 Journal article | ||
Year | 2019 | Publication | Physics of plasmas | Abbreviated Journal | Phys Plasmas |
Volume | 26 | Issue | 6 | Pages | 063505 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Particle-in-cell/Monte Carlo collision (PIC/MCC) simulations are performed to investigate the asymmetric secondary electron emission (SEE) effects when electrons strike two different material electrodes in low pressure capacitively coupled plasmas (CCPs). To describe the electron-surface interactions, a realistic model, considering the primary electron impact energy and angle, as well as the corresponding surface property-dependent secondary electron yields, is employed in PIC/MCC simulations. In this model, three kinds of electrons emitted from the surface are considered: (i) elastically reflected electrons, (ii) inelastically backscattered electrons, and (iii) electron induced secondary electrons (SEs, i.e., delta-electrons). Here, we examined the effects of electron-surface interactions on the ionization dynamics and plasma characteristics of an argon discharge. The discharge is driven by a voltage source of 13.56MHz with amplitudes in the range of 200-2000V. The grounded electrode material is copper (Cu) for all cases, while the powered electrode material is either Cu or silicon dioxide (SiO2). The simulations reveal that the electron impact-induced SEE is an essential process at low pressures, especially at high voltages. Different electrode materials result in an asymmetric response of SEE. Depending on the instantaneous local sheath potential and the phase of the SEE, these SEs either are reflected by the opposite sheath or strike the electrode surface, where they can induce delta-electrons upon their residual energies. It is shown that highly energetic delta-electrons contribute significantly to the ionization rate and a self-bias forms when the powered electrode material is assumed to be made of SiO2. Complex dynamics is observed due to the multiple electron-surface interaction processes and asymmetric yields of SEs in CCPs. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000474440600043 | Publication Date | 2019-06-06 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1070-664x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.115 | Times cited | 1 | Open Access | |
Notes | Approved | Most recent IF: 2.115 | |||
Call Number | UA @ admin @ c:irua:161353 | Serial | 6327 | ||
Permanent link to this record | |||||
Author | Jannis, D.; Müller-Caspary, K.; Béché, A.; Oelsner, A.; Verbeeck, J. | ||||
Title | Spectroscopic coincidence experiments in transmission electron microscopy | Type | A1 Journal article | ||
Year | 2019 | Publication | Applied physics letters | Abbreviated Journal | Appl Phys Lett |
Volume | 114 | Issue | 14 | Pages | 143101 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | We demonstrate the feasibility of coincidence measurements on a conventional transmission electron microscope, revealing the temporal correlation between electron energy loss spectroscopy (EELS) and energy dispersive X-ray (EDX) spectroscopy events. We make use of a delay line detector with ps-range time resolution attached to a modified EELS spectrometer. We demonstrate that coincidence between both events, related to the excitation and deexcitation of atoms in a crystal, provides added information not present in the individual EELS or EDX spectra. In particular, the method provides EELS with a significantly suppressed or even removed background, overcoming the many difficulties with conventional parametric background fitting as it uses no assumptions on the shape of the background, requires no user input and does not suffer from counting noise originating from the background signal. This is highly attractive, especially when low concentrations of elements need to be detected in a matrix of other elements. |
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000464450200022 | Publication Date | 2019-04-08 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-6951 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.411 | Times cited | 18 | Open Access | OpenAccess |
Notes | Fonds Wetenschappelijk Onderzoek, G093417 ; Horizon 2020 Framework Programme, 823717 ESTEEM3 ; Helmholtz Association, VH-NG-1327 ; | Approved | Most recent IF: 3.411 | ||
Call Number | EMAT @ emat @UA @ admin @ c:irua:159155 | Serial | 5168 | ||
Permanent link to this record | |||||
Author | Paunska, T.; Trenchev, G.; Bogaerts, A.; Kolev, S. | ||||
Title | A 2D model of a gliding arc discharge for CO2conversion | Type | P1 Proceeding | ||
Year | 2019 | Publication | AIP conference proceedings T2 – 10th Jubilee Conference of the Balkan-Physical-Union (BPU), AUG 26-30, 2018, Sofia, BULGARIA | Abbreviated Journal | |
Volume | Issue | Pages | |||
Keywords | P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The study presents a 2D fluid plasma model of a gliding arc discharge for dissociation of CO2 which allows its subsequent conversion into value-added chemicals. The model is based on the balance equations of charged and neutral particles, the electron energy balance equation, the gas thermal balance equation and the current continuity equation. By choosing the modeling domain to be the plane perpendicular to the arc current, the numerical calculations are significantly simplified. Thus, the model allows us to explore the influence of the gas instabilities (turbulences) on the energy efficiency of CO2 conversion. This paper presents results for plasma parameters at different values of the effective turbulent thermal conductivity leading to enhanced energy transport. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000472653800069 | Publication Date | 2019-02-27 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | 2075 | Series Issue | Edition | ||
ISSN | 978-0-7354-1803-5; 978-0-7354-1803-5; 0094-243x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | Times cited | Open Access | |||
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ admin @ c:irua:161422 | Serial | 6281 | ||
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Author | Piorra, A.; Hrkac, V.; Wolff, N.; Zamponi, C.; Duppel, V.; Hadermann, J.; Kienle, L.; Quandt, E. | ||||
Title | (Ba0.85Ca0.15)(Ti0.9Zr0.1)O3 thin films prepared by PLD : relaxor properties and complex microstructure | Type | A1 Journal article | ||
Year | 2019 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
Volume | 125 | Issue | 24 | Pages | 244103 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Ferroelectric lead-free thin films of the composition (Ba0.85Ca0.15)(Ti0.9Zr0.1)O-3 (BCZT) were deposited by pulsed laser deposition on Pt/TiO2/SiO2/Si substrates using a ceramic BCZT target prepared by a conventional solid state reaction. The target material itself shows a piezoelectric coefficient of d(33)=640pm/V. The (111) textured thin films possess a thickness of up to 1.1 mu m and exhibit a clamped piezoelectric response f of up to 190pm/V, a dielectric coefficient of (r)=2000 at room temperature, and a pronounced relaxor behavior. As indicated by transmission electron microscopy, the thin films are composed of longitudinal micrometersized columns with similar to 100nm lateral dimension that are separated at twin- and antiphase boundaries. The superposition phenomena according to this columnar growth were simulated based on suitable supercells. The major structural component is described as a tetragonal distorted variant of the perovskite parent type; however, frequently coherently intergrown nanodomains were observed indicating a much more complex structure that is characterized by a 7-layer modulation along the growth direction of the films. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000474439600002 | Publication Date | 2019-06-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.068 | Times cited | Open Access | ||
Notes | ; The authors want to thank Dr. Martina Luysberg and Dr. Lothar Houben from the Ernst Ruska Centre in Julich for discussion and CS-corrected microscopy. Funding of this work via the DFG (No. CRC1261) “Magnetoelectric Sensors: From Composite Materials to Biomagnetic Diagnostics” and the PAK902 is gratefully acknowledged. ; | Approved | Most recent IF: 2.068 | ||
Call Number | UA @ admin @ c:irua:161310 | Serial | 5399 | ||
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Author | Lumbeeck, G.; Idrissi, H.; Amin-Ahmadi, B.; Favache, A.; Delmelle, R.; Samaee, V.; Proost, J.; Pardoen, T.; Schryvers, D. | ||||
Title | Effect of hydriding induced defects on the small-scale plasticity mechanisms in nanocrystalline palladium thin films | Type | A1 Journal Article | ||
Year | 2018 | Publication | Journal Of Applied Physics | Abbreviated Journal | J Appl Phys |
Volume | 124 | Issue | 22 | Pages | 225105 |
Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
Abstract | Nanoindentation tests performed on nanocrystalline palladium films subjected to hydriding/dehydriding cycles demonstrate a significant softening when compared to the as-received material. The origin of this softening is unraveled by combining in situ TEM nanomechanical testing with automated crystal orientation mapping in TEM and high resolution TEM. The softening is attributed to the presence of a high density of stacking faults and of Shockley partial dislocations after hydrogen loading. The hydrogen induced defects affect the elementary plasticity mechanisms and the mechanical response by acting as preferential sites for twinning/detwinning during deformation. These results are analyzed and compared to previous experimental and simulation works in the literature. This study provides new insights into the effect of hydrogen on the atomistic deformation and cracking mechanisms as well as on the mechanical properties of nanocrystalline thin films and membranes. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000453254000025 | Publication Date | 2018-12-14 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-8979 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.068 | Times cited | 2 | Open Access | Not_Open_Access |
Notes | This work was supported by the Hercules Foundation under Grant No. AUHA13009, the Flemish Research Fund (FWO) under Grant No. G.0365.15N, and the Flemish Strategic Initiative for Materials (SIM) under the project InterPoCo. Dr. H. Idrissi is mandated by the Belgian National Fund for Scientific Research (FSR-FNRS). We would like to thank Dr. Hadi Pirgazi from UGent for his technical support to process the ACOM data in the OIM Analysis software. | Approved | Most recent IF: 2.068 | ||
Call Number | EMAT @ emat @c:irua:155742 | Serial | 5135 | ||
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Author | Vishwakarma, M.; Thota, N.; Karakulina, O.; Hadermann, J.; Mehta, B.R. | ||||
Title | Role of graphene inter layer on the formation of the MoS2 – CZTS interface during growth | Type | P1 Proceeding | ||
Year | 2018 | Publication | (icc-2017) | Abbreviated Journal | |
Volume | Issue | Pages | |||
Keywords | P1 Proceeding; Electron microscopy for materials research (EMAT) | ||||
Abstract | The growth of MoS2 layer near the Mo/CZTS interface during sulphurization process can have an impact on back contact cell parameters (series resistance and fill factor) depending upon the thickness or quality of MoS2. This study reports the dependence of the thickness of interfacial MoS2 layer on the growth of graphene at the interface between molybdenum back contact and deposited CZTS layer. The graphene layer reduces the accumulation of Zn/ZnS, Sn/SnO2 and formation of pores near the MoS2-CZTS interface. The use of graphene as interface layer can be potentially useful for improving the quality of Mo/MoS2/CZTS interface. | ||||
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Publisher | Amer inst physics | Place of Publication | Melville | Editor | |
Language | Wos | 000436313003046 | Publication Date | 2018-05-09 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | 1953 | Series Issue | Edition | ||
ISSN | 978-0-7354-1648-2; 0094-243x; 0094-243x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | Times cited | 1 | Open Access | OpenAccess | |
Notes | ; The authors acknowledge support provided by DST project. M.V. acknowledges IIT Delhi for MHRD fellowship. Prof. B. R. Mehta acknowledges the support of the Schlumberger chair professorship. ; | Approved | Most recent IF: NA | ||
Call Number | UA @ lucian @ c:irua:153203 | Serial | 5126 | ||
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Author | Abdullah, H.M.; Van der Donck, M.; Bahlouli, H.; Peeters, F.M.; Van Duppen, B. | ||||
Title | Graphene quantum blisters : a tunable system to confine charge carriers | Type | A1 Journal article | ||
Year | 2018 | Publication | Applied physics letters | Abbreviated Journal | Appl Phys Lett |
Volume | 112 | Issue | 21 | Pages | 213101 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Due to Klein tunneling, electrostatic confinement of electrons in graphene is not possible. This hinders the use of graphene for quantum dot applications. Only through quasi-bound states with finite lifetime has one achieved to confine charge carriers. Here, we propose that bilayer graphene with a local region of decoupled graphene layers is able to generate bound states under the application of an electrostatic gate. The discrete energy levels in such a quantum blister correspond to localized electron and hole states in the top and bottom layers. We find that this layer localization and the energy spectrum itself are tunable by a global electrostatic gate and that the latter also coincides with the electronic modes in a graphene disk. Curiously, states with energy close to the continuum exist primarily in the classically forbidden region outside the domain defining the blister. The results are robust against variations in size and shape of the blister which shows that it is a versatile system to achieve tunable electrostatic confinement in graphene. Published by AIP Publishing. | ||||
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Corporate Author | Thesis | ||||
Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
Language | Wos | 000433140900025 | Publication Date | 2018-05-22 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-6951; 1077-3118 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.411 | Times cited | 9 | Open Access | |
Notes | ; H.M.A. and H.B. acknowledge the Saudi Center for Theoretical Physics (SCTP) for their generous support and the support of KFUPM under physics research group Project Nos. RG1502-1 and RG1502-2. This work was supported by the Flemish Science Foundation (FWO-Vl) by a post-doctoral fellowship (B.V.D.) and a doctoral fellowship (M.V.d.D.). ; | Approved | Most recent IF: 3.411 | ||
Call Number | UA @ lucian @ c:irua:151505UA @ admin @ c:irua:151505 | Serial | 5027 | ||
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