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Author	Chowdhury, M.S.; Rösch, E.L.; Esteban, D.A.; Janssen, K.-J.; Wolgast, F.; Ludwig, F.; Schilling, M.; Bals, S.; Viereck, T.; Lak, A.
Title	Decoupling the Characteristics of Magnetic Nanoparticles for Ultrahigh Sensitivity			Type	A1 Journal article
Year	2023	Publication	Nano letters	Abbreviated Journal
Volume	23	Issue	1	Pages	58-65
Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract	Immunoassays exploiting magnetization dynamics of magnetic nanoparticles are highly promising for mix-and-measure, quantitative, and point-of-care diagnostics. However, how single-core magnetic nanoparticles can be employed to reduce particle concentration and concomitantly maximize assay sensitivity is not fully understood. Here, we design monodisperse Néel and Brownian relaxing magnetic nanocubes (MNCs) of different sizes and compositions. We provide insights into how to decouple physical properties of these MNCs to achieve ultrahigh sensitivity. We find that tri-component-based Zn0.06 Co0.80Fe2.14 O4 particles, with out-of-phase to initial magnetic susceptibility χ /χ ratio of 0.47 out of 0.50 for magnetically blocked ideal particles, show the ultrahigh magnetic sensitivity by providing rich magnetic particle spectroscopy (MPS) harmonics spectrum despite bearing lower saturation magnetization than di-component Zn0.1Fe2.9O4 having high saturation magnetization. The Zn0.06Co0.80Fe2.14O4 MNCs, coated with catechol-based polyethylene glycol ligands, measured by our benchtop MPS show three orders of magnitude better particle LOD than that of commercial nanoparticles of comparable size.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000907816300001	Publication Date	2023-01-11
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1530-6984	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	10.8	Times cited	1	Open Access	OpenAccess
Notes	Deutsche Forschungsgemeinschaft, DFG RTG 1952 ; Joachim Herz Stiftung; H2020 Research Infrastructures, 823717 ;			Approved	Most recent IF: 10.8; 2023 IF: 12.712
Call Number	EMAT @ emat @c:irua:193406			Serial	7248
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Author	Yang, T.; Kong, Y.; Li, K.; Lu, Q.; Wang, Y.; Du, Y.; Schryvers, D.
Title	Quasicrystalline clusters transformed from C14-MgZn₂ nanoprecipitates in Al alloys			Type	A1 Journal article
Year	2023	Publication	Materials characterization	Abbreviated Journal
Volume	199	Issue		Pages	112772-112777
Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract	Ultrafine faulty C14-MgZn2 Laves phase precipitates containing quasicrystalline clusters and demonstrating the formation of binary quasicrystalline precipitates with Penrose-like random-tiling were observed in the over-aged FCC matrix of a commercial 7N01 Al-Zn-Mg alloy, using high angle annular dark field scanning transmission electron microscopy. The evolution from C14-Laves phase to quasicrystalline clusters is illustrated, and five-fold symmetry can be found in both real and reciprocal spaces. Our findings reveal the possibility of quasicrystalline formation from Laves phase in a highly plastic metal matrix like Al and demonstrate the structural relationship between Laves phase and quasicrystals.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000954788800001	Publication Date	2023-03-02
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1044-5803	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	4.7	Times cited		Open Access	Not_Open_Access
Notes				Approved	Most recent IF: 4.7; 2023 IF: 2.714
Call Number	UA @ admin @ c:irua:196106			Serial	8446
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Author	Vijayakumar, J.; Savchenko, T.M.; Bracher, D.M.; Lumbeeck, G.; Béché, A.; Verbeeck, J.; Vajda, Š.; Nolting, F.; Vaz, Ca.f.; Kleibert, A.
Title	Absence of a pressure gap and atomistic mechanism of the oxidation of pure Co nanoparticles			Type	A1 Journal article
Year	2023	Publication	Nature communications	Abbreviated Journal	Nat Commun
Volume	14	Issue	1	Pages	174
Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract	Understanding chemical reactivity and magnetism of 3<italic>d</italic>transition metal nanoparticles is of fundamental interest for applications in fields ranging from spintronics to catalysis. Here, we present an atomistic picture of the early stage of the oxidation mechanism and its impact on the magnetism of Co nanoparticles. Our experiments reveal a two-step process characterized by (i) the initial formation of small CoO crystallites across the nanoparticle surface, until their coalescence leads to structural completion of the oxide shell passivating the metallic core; (ii) progressive conversion of the CoO shell to Co<sub>3</sub>O<sub>4</sub>and void formation due to the nanoscale Kirkendall effect. The Co nanoparticles remain highly reactive toward oxygen during phase (i), demonstrating the absence of a pressure gap whereby a low reactivity at low pressures is postulated. Our results provide an important benchmark for the development of theoretical models for the chemical reactivity in catalysis and magnetism during metal oxidation at the nanoscale.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000955726400021	Publication Date	2023-01-12
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	2041-1723	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	16.6	Times cited	1	Open Access	OpenAccess
Notes	Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung, 200021160186 2002153540 ; EC \| Horizon 2020 Framework Programme, 810310 823717 ; University of Basel \| Swiss Nanoscience Institute, P1502 ; This work is funded by Swiss National Foundation (SNF) (Grants. No 200021160186 and 2002153540) and the Swiss Nanoscience Institut (SNI) (Grant No. SNI P1502). S.V. acknowledges support from the European Union’s Horizon 2020 research and innovation programme under grant agreement no. 810310, which corresponds to the J. Heyrovsky Chair project (“ERA Chair at J. Heyrovský Institute of Physical Chemistry AS CR – The institutional approach towards ERA”). The funders had no role in the preparation of the article. Part of this work was performed at the Surface/Interface: Microscopy (SIM) beamline of the Swiss Light Source (SLS), Paul Scherrer Institut, Villigen, Switzerland. We kindly acknowledge Anja Weber and Elisabeth Müller from PSI for their help in fabricating the sample markers. A.B. and J. Verbeeck received funding from the European Union’s Horizon 2020 Research Infrastructure – Integrating Activities for Advanced Communities under grant agreement No. 823717 – ESTEEM3 reported			Approved	Most recent IF: 16.6; 2023 IF: 12.124
Call Number	EMAT @ emat @c:irua:196738			Serial	8804
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Author	Zhang, Y.; van Schayck, J.P.; Pedrazo-Tardajos, A.; Claes, N.; Noteborn, W.E.M.; Lu, P.-H.; Duimel, H.; Dunin-Borkowski, R.E.; Bals, S.; Peters, P.J.; Ravelli, R.B.G.
Title	Charging of vitreous samples in cryogenic electron microscopy mitigated by graphene			Type	A1 Journal article
Year	2023	Publication	ACS nano	Abbreviated Journal
Volume	17	Issue	16	Pages	15836-15846
Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract	Cryogenic electronmicroscopy can provide high-resolution reconstructionsof macromolecules embedded in a thin layer of ice from which atomicmodels can be built de novo. However, the interactionbetween the ionizing electron beam and the sample results in beam-inducedmotion and image distortion, which limit the attainable resolutions.Sample charging is one contributing factor of beam-induced motionsand image distortions, which is normally alleviated by including partof the supporting conducting film within the beam-exposed region.However, routine data collection schemes avoid strategies wherebythe beam is not in contact with the supporting film, whose rationaleis not fully understood. Here we characterize electrostatic chargingof vitreous samples, both in imaging and in diffraction mode. We mitigatesample charging by depositing a single layer of conductive grapheneon top of regular EM grids. We obtained high-resolution single-particleanalysis (SPA) reconstructions at 2 & ANGS; when the electron beamonly irradiates the middle of the hole on graphene-coated grids, usingdata collection schemes that previously failed to produce sub 3 & ANGS;reconstructions without the graphene layer. We also observe that theSPA data obtained with the graphene-coated grids exhibit a higher b factor and reduced particle movement compared to dataobtained without the graphene layer. This mitigation of charging couldhave broad implications for various EM techniques, including SPA andcryotomography, and for the study of radiation damage and the developmentof future sample carriers. Furthermore, it may facilitate the explorationof more dose-efficient, scanning transmission EM based SPA techniques.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	001041649900001	Publication Date	2023-08-02
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1936-0851	ISBN		Additional Links	UA library record; WoS full record
Impact Factor	17.1	Times cited		Open Access	OpenAccess
Notes	We thank H. Nguyen for editing the manuscript. We warmly thank the M4i Microscopy CORE Lab team of FHML Maastricht University (MU) for their support and collaboration and Eve Timlin and Ye Gao (MU) for providing protein samples. Members of the Amsterdam Scientific Instruments team are acknowledged for their Timepix detector support. This work benefited from access to The Netherlands Centre for Electron Nanoscopy (NeCEN) with assistance from Ludovic Renault and Meindert Lamers. The authors acknowledge financial support of the Netherlands Electron Microscopy Infrastructure (NEMI), project number 184.034.014 of the National Roadmap for Large-Scale Research Infrastructure of the Dutch Research Council (NWO), the PPP Allowance made available by Health-Holland, Top Sector Life Sciences & Health, to stimulate public-private partnerships, project 4DEM, number LSHM21029, and the LINK program from the Province of Limburg, The Netherlands, as well as financial support from the European Commission under the Horizon 2020 Programme by grant no. 815128 (REALNANO).			Approved	Most recent IF: 17.1; 2023 IF: 13.942
Call Number	UA @ admin @ c:irua:198376			Serial	8840
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Author	Cui, W.; Lin, W.; Lu, W.; Liu, C.; Gao, Z.; Ma, H.; Zhao, W.; Van Tendeloo, G.; Zhao, W.; Zhang, Q.; Sang, X.
Title	Direct observation of cation diffusion driven surface reconstruction at van der Waals gaps			Type	A1 Journal article
Year	2023	Publication	Nature communications	Abbreviated Journal
Volume	14	Issue	1	Pages	554-10
Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract	Weak interlayer van der Waals (vdW) bonding has significant impact on the surface/interface structure, electronic properties, and transport properties of vdW layered materials. Unraveling the complex atomistic dynamics and structural evolution at vdW surfaces is therefore critical for the design and synthesis of the next-generation vdW layered materials. Here, we show that Ge/Bi cation diffusion along the vdW gap in layered GeBi2Te4 (GBT) can be directly observed using in situ heating scanning transmission electron microscopy (STEM). The cation concentration variation during diffusion was correlated with the local Te-6 octahedron distortion based on a quantitative analysis of the atomic column intensity and position in time-elapsed STEM images. The in-plane cation diffusion leads to out-of-plane surface etching through complex structural evolutions involving the formation and propagation of a non-centrosymmetric GeTe2 triple layer surface reconstruction on fresh vdW surfaces, and GBT subsurface reconstruction from a septuple layer to a quintuple layer. Our results provide atomistic insight into the cation diffusion and surface reconstruction in vdW layered materials. Weak interlayer van der Waals (vdW) bonding has significant impact on the structure and properties of vdW layered materials. Here authors use in-situ aberration-corrected ADF-STEM for an atomistic insight into the cation diffusion in the vdW gaps and the etching of vdW surfaces at high temperatures.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	001076227200001	Publication Date	2023-02-02
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	2041-1723	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	16.6	Times cited		Open Access
Notes				Approved	Most recent IF: 16.6; 2023 IF: 12.124
Call Number	UA @ admin @ c:irua:201342			Serial	9021
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Author	Ghosh, S.; Pradhan, B.; Bandyopadhyay, A.; Skvortsova, I.; Zhang, Y.; Sternemann, C.; Paulus, M.; Bals, S.; Hofkens, J.; Karki, K.J.; Materny, A.
Title	Rashba-type band splitting effect in 2D (PEA)₂PbI₄ perovskites and its impact on exciton-phonon coupling			Type	A1 Journal article
Year	2024	Publication	The journal of physical chemistry letters	Abbreviated Journal
Volume	15	Issue	31	Pages	7970-7978
Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract	Despite a few recent reports on Rashba effects in two-dimensional (2D) Ruddlesden-Popper (RP) hybrid perovskites, the precise role of organic spacer cations in influencing Rashba band splitting remains unclear. Here, using a combination of temperature-dependent two-photon photoluminescence (2PPL) and time-resolved photoluminescence spectroscopy, alongside density functional theory (DFT) calculations, we contribute to significant insights into the Rashba band splitting found for 2D RP hybrid perovskites. The results demonstrate that the polarity of the organic spacer cation is crucial in inducing structural distortions that lead to Rashba-type band splitting. Our investigations show that the intricate details of the Rashba band splitting occur for organic cations with low polarity but not for more polar ones. Furthermore, we have observed stronger exciton-phonon interactions due to the Rashba-type band splitting effect. These findings clarify the importance of selecting appropriate organic spacer cations to manipulate the electronic properties of 2D perovskites.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001280	Publication Date	2024-07-30
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1948-7185	ISBN		Additional Links	UA library record; WoS full record
Impact Factor	5.7	Times cited		Open Access
Notes				Approved	Most recent IF: 5.7; 2024 IF: 9.353
Call Number	UA @ admin @ c:irua:207672			Serial	9313
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Author	Kadu, A.; Lucka, F.; Batenburg, K.J.
Title	Single-shot tomography of discrete dynamic objects			Type	A1 Journal article
Year	2024	Publication	IEEE transactions on computational imaging	Abbreviated Journal
Volume	10	Issue		Pages	941-952
Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract	This paper presents a novel method for the reconstruction of high-resolution temporal images in dynamic tomographic imaging, particularly for discrete objects with smooth boundaries that vary over time. Addressing the challenge of limited measurements per time point, we propose a technique that incorporates spatial and temporal information of the dynamic objects. Our method uses the explicit assumption of homogeneous attenuation values of discrete objects. We achieve this computationally through the application of the level-set method for image segmentation and the representation of motion via a sinusoidal basis. The result is a computationally efficient and easily optimizable variational framework that enables the reconstruction of high-quality 2D or 3D image sequences with a single projection per frame. Compared to variational regularization-based methods using similar image models, our approach demonstrates superior performance on both synthetic and pseudo-dynamic real X-ray tomography datasets. The implications of this research extend to improved visualization and analysis of dynamic processes in tomographic imaging, finding potential applications in diverse scientific and industrial domains. The supporting data and code are provided.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=brocade2&SrcAuth=WosAPI&KeyUT=WOS:001256	Publication Date	2024-06-13
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	2573-0436; 2333-9403	ISBN		Additional Links	UA library record; WoS full record; WoS full record
Impact Factor	5.4	Times cited		Open Access
Notes				Approved	Most recent IF: 5.4; 2024 IF: NA
Call Number	UA @ admin @ c:irua:207017			Serial	9315
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Author	da Costa, L.F.; de Barros, A.G.; de Figueiredo Lopes Lucena, L.C.; de Figueiredo Lopes Lucena, A.E.
Title	Asphalt mixture reinforced with banana fibres			Type	A1 Journal article
Year	2020	Publication	Road Materials And Pavement Design	Abbreviated Journal	Road Mater Pavement
Volume		Issue		Pages
Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Energy and Materials in Infrastructure and Buildings (EMIB)
Abstract	Stone Matrix Asphalt (SMA) is a gap-graded mixture which requires high contents of asphalt binder. To prevent draindown, natural or synthetic fibres and polymer-modified asphalt binders are conventionally used in SMA. Banana agribusiness is one of the major sources of post-harvest residue in Brazil. Amongst those residues, fibres extracted from the pseudostem of the banana plant are resistant and used in diverse purposes. The present study assesses the incorporation of fibres from the pseudostem of the banana plant in an SMA mixture. The fibre contents and lengths capable to prevent binder draindown were evaluated from draindown tests. Mechanical properties of an SMA mixture stabilised with different banana fibre lengths were analysed through the tests of Marshall stability, modified Lottman, Indirect Tensile Strength and Cantabro. The results indicated that the fibres studied are a viable alternative for SMA, stabilising draindown and improving its mechanical performance, especially at the length of 20 mm.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000508499900001	Publication Date	2020-01-22
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1468-0629; 2164-7402	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	3.7	Times cited		Open Access
Notes				Approved	Most recent IF: 3.7; 2020 IF: 1.401
Call Number	UA @ admin @ c:irua:178727			Serial	7495
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Author	Ferreira da Costa, L.; de Lucena, L.C.F.L.; de Lucena, A.E.F.L.; Grangeiro de Barros, A.
Title	Use of Banana Fibers in SMA Mixtures			Type	A1 Journal article
Year	2020	Publication	Journal Of Materials In Civil Engineering	Abbreviated Journal	J Mater Civil Eng
Volume	32	Issue	1	Pages	04019341
Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Energy and Materials in Infrastructure and Buildings (EMIB)
Abstract	Asphalt binder draindown is a potential issue related to stone matrix asphalt (SMA) mixtures. One convenient approach for reducing binder drainage is the use of fibers as stabilizing additives. This study assesses the feasibility of incorporating fibers from banana plants into an SMA mixture as a proposed use for residues from banana cultivation. We found the fiber content capable of preventing draindown and subsequently evaluated the influence of fiber length on the mechanical properties of an SMA mixture. Samples were prepared in a Superpave gyratory compactor with four different fiber lengths (5, 10, 15, and 20 mm) at a fixed content (0.3% by weight) and then compared to samples without fibers. Indirect tensile strength, resilient and dynamic modulus, flow number, and fatigue life tests were conducted. Overall, fibers improved the mechanical properties analyzed. These enhancements were more pronounced for the samples with 15- and 20-mm fibers. Thus, a smaller number of longer fibers was more beneficial to the fiber reinforcement of mixtures than a larger number of shorter fibers.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000497709300014	Publication Date	2019-11-13
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0899-1561	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: 1.644
Call Number	UA @ admin @ c:irua:178728			Serial	8719
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Author	Lujan, G.S.; Magnus, W.; Sorée, B.; Ragnarsson, L.A.; Trojman, L.; Kubicek, S.; De Gendt, S.; Heyns, A.; De Meyer, K.
Title	Barrier permeation effects on the inversion layer subband structure and its applications to the electron mobility			Type	A1 Journal article
Year	2005	Publication	Microelectronic engineering	Abbreviated Journal	Microelectron Eng
Volume	80	Issue		Pages	82-85
Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract	The electron wave functions in the inversion layer are analyzed in the case where the dielectric barriers are not infinite. This forces the electron concentration closer to the interface silicon/oxide and reduces the subband energy. This treatment of the inversion layer is extended to the calculation of the electron mobility degradation due to remote Coulomb scattering on a high-k dielectric stacked transistor. The subband energy reduction leads to a decrease of the scattering charge needed to explain the experimental results. This model can also fit better the experimental data when compared with the case where no barrier permeation is considered.
Address
Corporate Author				Thesis
Publisher		Place of Publication	Amsterdam	Editor
Language		Wos	000231517000021	Publication Date	2005-06-05
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0167-9317;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	1.806	Times cited	1	Open Access
Notes				Approved	Most recent IF: 1.806; 2005 IF: 1.347
Call Number	UA @ lucian @ c:irua:102729			Serial	222
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Author	Chen, B.; Sahin, H.; Suslu, A.; Ding, L.; Bertoni, M.I.; Peeters, F.M.; Tongay, S.
Title	Environmental changes in MoTe₂ excitonic dynamics by defects-activated molecular interaction			Type	A1 Journal article
Year	2015	Publication	ACS nano	Abbreviated Journal	Acs Nano
Volume	9	Issue	9	Pages	5326-5332
Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract	Monolayers of group VI transition metal dichalcogenides possess direct gaps in the visible spectrum with the exception of MoTe2, where its gap is suitably located in the infrared region but its stability is of particular interest, as tellurium compounds are acutely sensitive to oxygen exposure. Here, our environmental (time-dependent) measurements reveal two distinct effects on MoTe2 monolayers: For weakly luminescent monolayers, photoluminescence signal and optical contrast disappear, as if they are decomposed, but yet remain intact as evidenced by AFM and Raman measurements. In contrast, strongly luminescent monolayers retain their optical contrast for a prolonged amount of time, while their PL peak blue-shifts and PL intensity saturates to slightly lower values. Our X-ray photoelectron spectroscopy measurements and DFT calculations suggest that the presence of defects and functionalization of these defect sites with O-2 molecules strongly dictate their material properties and aging response by changing the excitonic dynamics due to deep or shallow states that are created within the optical band gap. Presented results not only shed light on environmental effects on fundamental material properties and excitonic dynamics of MoTe2 monolayers but also highlight striking material transformation for metastable 20 systems such as WTe2, silicone, and phosphorene.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000355383000068	Publication Date	2015-04-14
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1936-0851;1936-086X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	13.942	Times cited	150	Open Access
Notes	; This work was supported by the Arizona State University seeding program. The authors thank Hui Cai and Kedi Wu for useful discussions. We gratefully acknowledge the use of facilities at the LeRoy Eyring Center for Solid State Science at Arizona State University. This work was supported by the Flemish Science Foundation (FWO-VI) and the Methusalem Foundation of the Flemish government. H.S. is supported by a FWO Pegasus Long Marie Curie Fellowship. ;			Approved	Most recent IF: 13.942; 2015 IF: 12.881
Call Number	c:irua:126441			Serial	1068
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Author	Tongay, S.; Sahin, H.; Ko, C.; Luce, A.; Fan, W.; Liu, K.; Zhou, J.; Huang, Y.S.; Ho, C.H.; Yan, J.; Ogletree, D.F.; Aloni, S.; Ji, J.; Li, S.; Li, J.; Peeters, F.M.; Wu, J.;
Title	Monolayer behaviour in bulk ReS₂ due to electronic and vibrational decoupling			Type	A1 Journal article
Year	2014	Publication	Nature communications	Abbreviated Journal	Nat Commun
Volume	5	Issue		Pages	3252
Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract	Semiconducting transition metal dichalcogenides consist of monolayers held together by weak forces where the layers are electronically and vibrationally coupled. Isolated monolayers show changes in electronic structure and lattice vibration energies, including a transition from indirect to direct bandgap. Here we present a new member of the family, rhenium disulphide (ReS2), where such variation is absent and bulk behaves as electronically and vibrationally decoupled monolayers stacked together. From bulk to monolayers, ReS2 remains direct bandgap and its Raman spectrum shows no dependence on the number of layers. Interlayer decoupling is further demonstrated by the insensitivity of the optical absorption and Raman spectrum to interlayer distance modulated by hydrostatic pressure. Theoretical calculations attribute the decoupling to Peierls distortion of the 1T structure of ReS2, which prevents ordered stacking and minimizes the interlayer overlap of wavefunctions. Such vanishing interlayer coupling enables probing of two-dimensional-like systems without the need for monolayers.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000332666700010	Publication Date	2014-02-06
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	2041-1723;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	12.124	Times cited	806	Open Access
Notes	; This work was supported by the United States Department of Energy Early Career Award DE-FG02-11ER46796. The high pressure part of this work was supported by COMPRES, the Consortium for Materials Properties Research in Earth Sciences, under National Science Foundation Cooperative Agreement EAR 11-577758. The electron microscopy and nano-Auger measurements were supported by the user programme at the Molecular Foundry, which was supported by the Office of Science, Office of Basic Energy Sciences, of the United States Department of Energy under contract no. DE-AC02-05CH11231. S. A. gratefully acknowledges Dr Virginia Altoe of the Molecular Foundry for help with the TEM data acquisition and analysis. J.L. acknowledges support from the Natural Science Foundation of China for Distinguished Young Scholar (grant nos. 60925016 and 91233120). Y.-S.H. and C.-H. H. acknowledge support from the National Science Council of Taiwan under project nos. NSC 100-2112-M-011-001-MY3 and NSC 101-2221-E-011-052-MY3. H. S. was supported by the FWO Pegasus Marie Curie Long Fellowship programme. The DFT work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem programme of the Flemish government. Computational resources were partially provided by TUBITAK ULAKBIM, High Performance and Grid Computing Centre. ;			Approved	Most recent IF: 12.124; 2014 IF: 11.470
Call Number	UA @ lucian @ c:irua:119247			Serial	2192
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Author	Yang, S.; Wang, C.; Sahin, H.; Chen, H.; Li, Y.; Li, S.S.; Suslu, A.; Peeters, F.M.; Liu, Q.; Li, J.; Tongay, S.;
Title	Tuning the optical, magnetic, and electrical properties of ReSe₂ by nanoscale strain engineering			Type	A1 Journal article
Year	2015	Publication	Nano letters	Abbreviated Journal	Nano Lett
Volume	15	Issue	15	Pages	1660-1666
Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract	Creating materials with ultimate control over their physical properties is vital for a wide range of applications. From a traditional materials design perspective, this task often requires precise control over the atomic composition and structure. However, owing to their mechanical properties, low-dimensional layered materials can actually withstand a significant amount of strain and thus sustain elastic deformations before fracture. This, in return, presents a unique technique for tuning their physical properties by strain engineering. Here, we find that local strain induced on ReSe2, a new member of the transition metal dichalcogenides family, greatly changes its magnetic, optical, and electrical properties. Local strain induced by generation of wrinkle (1) modulates the optical gap as evidenced by red-shifted photoluminescence peak, (2) enhances light emission, (3) induces magnetism, and (4) modulates the electrical properties. The results not only allow us to create materials with vastly different properties at the nanoscale, but also enable a wide range of applications based on 2D materials, including strain sensors, stretchable electrodes, flexible field-effect transistors, artificial-muscle actuators, solar cells, and other spintronic, electromechanical, piezoelectric, photonic devices.
Address
Corporate Author				Thesis
Publisher		Place of Publication	Washington	Editor
Language		Wos	000351188000033	Publication Date	2015-02-02
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1530-6984;1530-6992;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	12.712	Times cited	314	Open Access
Notes	; This work is supported by Arizona State University, Research Seeding Program, the National Natural Science Foundation of China (91233120), and the National Basic Research Program of China (2011CB921901). Q., Liu acknowledges the support to this work by NSFC (10974037), NBRPC (2010CB934102), and the CAS Strategy Pilot program (XDA 09020300). S. Yang acknowledges financial support from China Postdoctoral Science Foundation (No. 2013M540127). ;			Approved	Most recent IF: 12.712; 2015 IF: 13.592
Call Number	c:irua:125480			Serial	3758
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Author	Meng, X.; Pant, A.; Cai, H.; Kang, J.; Sahin, H.; Chen, B.; Wu, K.; Yang, S.; Suslu, A.; Peeters, F.M.; Tongay, S.;
Title	Engineering excitonic dynamics and environmental stability of post-transition metal chalcogenides by pyridine functionalization technique			Type	A1 Journal article
Year	2015	Publication	Nanoscale	Abbreviated Journal	Nanoscale
Volume	7	Issue	7	Pages	17109-17115
Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract	http://cmt.ua.ac.be/hsahin/publishedpapers/46.pdf
Address
Corporate Author				Thesis
Publisher		Place of Publication	Cambridge	Editor
Language		Wos	http://cmt.ua.ac.be/hsahin/publishedpapers/46.pdf	Publication Date	2015-09-24
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	2040-3364	ISBN		Additional Links	UA library record; http://cmt.ua.ac.be/hsahin/publishedpapers/46.pdf; WoS full record; WoS citing articles
Impact Factor	7.367	Times cited	11	Open Access
Notes	; ;			Approved	Most recent IF: 7.367; 2015 IF: 7.394
Call Number	UA @ lucian @ c:irua:129434			Serial	4175
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Author	Cai, H.; Kang, J.; Sahin, H.; Chen, B.; Suslu, A.; Wu, K.; Peeters, F.; Meng, X.; Tongay, S.
Title	Exciton pumping across type-I gallium chalcogenide heterojunctions			Type	A1 Journal article
Year	2016	Publication	Nanotechnology	Abbreviated Journal	Nanotechnology
Volume	27	Issue	27	Pages	065203
Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract	Quasi-two-dimensional gallium chalcogenide heterostructures are created by transferring exfoliated few-layer GaSe onto bulk GaTe sheets. Luminescence spectroscopy measurements reveal that the light emission from underlying GaTe layers drastically increases on heterojunction regions where GaSe layers make contact with the GaTe. Density functional theory (DFT) and band offset calculations show that conduction band minimum (CBM) (valance band maximum (VBM)) values of GaSe are higher (lower) in energy compared to GaTe, forming type-I band alignment at the interface. Consequently, GaSe layers provide photo-excited electrons and holes to GaTe sheets through relatively large built-in potential at the interface, increasing overall exciton population and light emission from GaTe. Observed results are not specific to the GaSe/GaTe system but observed on GaS/GaSe heterolayers with type-I band alignment. Observed experimental findings and theoretical studies provide unique insights into interface effects across dissimilar gallium chalcogenides and offer new ways to boost optical performance by simple epitaxial coating.
Address
Corporate Author				Thesis
Publisher		Place of Publication	Bristol	Editor
Language		Wos	000368897100008	Publication Date	2016-01-13
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0957-4484	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	3.44	Times cited	15	Open Access
Notes	; This work was supported by the Arizona State University seeding program, the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. HS is supported by a FWO Pegasus Long Marie Curie Fellowship. JK is supported by a FWO Pegasus-short Marie Curie Fellowship. We acknowledge the use of the John M Cowley Center for High Resolution Electron Microscopy at Arizona State University. The authors thank Anupum Pant for useful discussions. We gratefully acknowledge the use of the facilities at the LeRoy Eyring Center for Solid State Science at Arizona State University. S Tongay acknowledges support from DMR-1552220. ;			Approved	Most recent IF: 3.44
Call Number	UA @ lucian @ c:irua:131570			Serial	4179
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Author	Suslu, A.; Wu, K.; Sahin, H.; Chen, B.; Yang, S.; Cai, H.; Aoki, T.; Horzum, S.; Kang, J.; Peeters, F.M.; Tongay, S.;
Title	Unusual dimensionality effects and surface charge density in 2D Mg(OH)₂			Type	A1 Journal article
Year	2016	Publication	Scientific reports	Abbreviated Journal	Sci Rep-Uk
Volume	6	Issue	6	Pages	20525
Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract	We present two-dimensional Mg(OH)(2) sheets and their vertical heterojunctions with CVD-MoS2 for the first time as flexible 2D insulators with anomalous lattice vibration and chemical and physical properties. New hydrothermal crystal growth technique enabled isolation of environmentally stable monolayer Mg(OH)(2) sheets. Raman spectroscopy and vibrational calculations reveal that the lattice vibrations of Mg(OH)(2) have fundamentally different signature peaks and dimensionality effects compared to other 2D material systems known to date. Sub-wavelength electron energy-loss spectroscopy measurements and theoretical calculations show that Mg(OH)(2) is a 6 eV direct-gap insulator in 2D, and its optical band gap displays strong band renormalization effects from monolayer to bulk, marking the first experimental confirmation of confinement effects in 2D insulators. Interestingly, 2D-Mg(OH)(2) sheets possess rather strong surface polarization (charge) effects which is in contrast to electrically neutral h-BN materials. Using 2D-Mg(OH)(2) sheets together with CVD-MoS2 in the vertical stacking shows that a strong change transfer occurs from n-doped CVD-MoS2 sheets to Mg(OH)(2), naturally depleting the semiconductor, pushing towards intrinsic doping limit and enhancing overall optical performance of 2D semiconductors. Results not only establish unusual confinement effects in 2D-Mg(OH)(2), but also offer novel 2D-insulating material with unique physical, vibrational, and chemical properties for potential applications in flexible optoelectronics.
Address
Corporate Author				Thesis
Publisher	Nature Publishing Group	Place of Publication	London	Editor
Language		Wos	000369510300001	Publication Date	2016-02-05
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	2045-2322	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	4.259	Times cited	39	Open Access
Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). HS is supported by a FWO Pegasus Long Marie Curie Fellowship. JK is supported by a FWO Pegasus-short Marie Curie Fellowship. We acknowledge the use of John M. Cowley Center for High Resolution Electron Microscopy at Arizona State University. ;			Approved	Most recent IF: 4.259
Call Number	UA @ lucian @ c:irua:131615			Serial	4272
Permanent link to this record



Author	Lundeberg, M.B.; Gao, Y.; Asgari, R.; Tan, C.; Van Duppen, B.; Autore, M.; Alonso-Gonzalez, P.; Woessner, A.; Watanabe, K.; Taniguchi, T.; Hillenbrand, R.; Hone, J.; Polini, M.; Koppens, F.H.L.
Title	Tuning quantum nonlocal effects in graphene plasmonics			Type	A1 Journal article
Year	2017	Publication	Science	Abbreviated Journal	Science
Volume	357	Issue	6347	Pages	187-190
Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract	The response of electron systems to electrodynamic fields that change rapidly in space is endowed by unique features, including an exquisite spatial nonlocality. This can reveal much about the materials' electronic structure that is invisible in standard probes that use gradually varying fields. Here, we use graphene plasmons, propagating at extremely slow velocities close to the electron Fermi velocity, to probe the nonlocal response of the graphene electron liquid. The near-field imaging experiments reveal a parameter-free match with the full quantum description of the massless Dirac electron gas, which involves three types of nonlocal quantum effects: single-particle velocity matching, interaction-enhanced Fermi velocity, and interaction-reduced compressibility. Our experimental approach can determine the full spatiotemporal response of an electron system.
Address
Corporate Author				Thesis
Publisher		Place of Publication	Washington, D.C.	Editor
Language		Wos	000405391700042	Publication Date	2017-07-19
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0036-8075; 1095-9203	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	37.205	Times cited	87	Open Access
Notes	; F.H.L.K., M.P., and R.H. acknowledge support by the European Union Seventh Framework Programme under grant agreement no. 696656 Graphene Flagship. M. P. acknowledges support by Fondazione Istituto Italiano di Tecnologia. F. H. L. K. acknowledges financial support from the European Union Seventh Framework Programme under the ERC starting grant (307806, CarbonLight) and project GRASP (FP7-ICT-2013-613024-GRASP). F. H. L. K. acknowledges support from the Spanish Ministry of Economy and Competitiveness, through the “ Severo Ochoa” Programme for Centres of Excellence in R& D (SEV-2015-0522), support by Fundacio Cellex Barcelona, CERCA Programme/Generalitat de Catalunya, the Mineco grants Ramon y Cajal (RYC-2012-12281), Plan Nacional (FIS2013-47161-P and FIS2014-59639-JIN), and support from the Government of Catalonia through the SGR grant (2014-SGR-1535). R. H. acknowledges support from the Spanish Ministry of Economy and Competitiveness (national project MAT-2015-65525-R). P. A-G. acknowledges financial support from the national project FIS2014-60195-JIN and the ERC starting grant 715496, 2DNANOPTICA. K. W. and T. T. acknowledge support from the Elemental Strategy Initiative conducted by the MEXT, Japan, and JSPS KAKENHI grant numbers JP26248061, JP15K21722, and JP25106006. Y. G., C. T., and J. H. acknowledge support from the U. S. Office of Naval Research N00014-13-1-0662. C. T. was supported under contract FA9550-11-C-0028 and awarded by the Department of Defense, Air Force Office of Scientific Research, National Defense Science and Engineering Graduate (NDSEG) Fellowship, 32 CFR 168a. This research used resources of the Center for Functional Nanomaterials, which is a U. S. Department of Energy Office of Science Facility at Brookhaven National Laboratory under contract no. DE-SC0012704. B. V. D. acknowledges support from the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. M. P. is extremely grateful for the financial support granted by ICFO during a visit in August 2016. This work used open source software (www. python. org, www. matplotlib. org, and www. blender. org). R. H. is cofounder of Neaspec GmbH, a company producing scattering-type scanning near-field optical microscope systems such as the ones used in this study. All other authors declare no competing financial interests. ;			Approved	Most recent IF: 37.205
Call Number	UA @ lucian @ c:irua:144833			Serial	4730
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Author	Demiroglu, I.; Peeters, F.M.; Gulseren, O.; Cakir, D.; Sevik, C.
Title	Alkali metal intercalation in MXene/graphene heterostructures : a new platform for ion battery applications			Type	A1 Journal article
Year	2019	Publication	The journal of physical chemistry letters	Abbreviated Journal	J Phys Chem Lett
Volume	10	Issue	4	Pages	727-734
Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract	The adsorption and diffusion of Na, K, and Ca atoms on MXene/graphene heterostructures of MXene systems Sc2C(OH)(2), Ti2CO2, and V2CO2 are systematically investigated by using first-principles methods. We found that alkali metal intercalation is energetically favorable and thermally stable for Ti2CO2/graphene and V2CO2/graphene heterostructures but not for Sc2C(OH)(2). Diffusion kinetics calculations showed the advantage of MXene/graphene heterostructures over sole MXene systems as the energy barriers are halved for the considered alkali metals. Low energy barriers are found for Na and K ions, which are promising for fast charge/discharge rates. Calculated voltage profiles reveal that estimated high capacities can be fully achieved for Na ion in V2CO2/graphene and Ti2CO2/graphene heterostructures. Our results indicate that Ti2CO2/graphene and V2CO2/graphene electrode materials are very promising for Na ion battery applications. The former could be exploited for low voltage applications while the latter will be more appropriate for higher voltages.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000459948800005	Publication Date	2019-01-30
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1948-7185	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	9.353	Times cited	88	Open Access
Notes	; We acknowledge the support from the TUBITAK (116F080) and the BAGEP Award of the Science Academy. Part of this work was supported by the FLAG -ERA project TRANS-2D-TMD. A part of this work was supported by University of North Dakota Early Career Award (Grant number: 20622-4000-02624). We also acknowledge financial support from ND EPSCoR through NSF grant OIA-1355466. Computational resources were provided by the High Performance and Grid Computing Center (TRGrid e-Infrastructure) of TUBITAK ULAKBIM, the National Center for High Performance Computing (UHeM) of Istanbul Technical University, and Computational Research Center (HPC Linux cluster) at the University of North Dakota. This work was performed, in part, at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User Facility, and supported by the U.S. Department of Energy, Office of Science, under contract no. DE-AC02-06CH11357. ;			Approved	Most recent IF: 9.353
Call Number	UA @ admin @ c:irua:158618			Serial	5194
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Author	Siriwardane, E.M.D.; Demiroglu, I.; Sevik, C.; Peeters, F.M.; Çakir, D.
Title	Assessment of sulfur-functionalized MXenes for li-ion battery applications			Type	A1 Journal article
Year	2020	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
Volume	124	Issue	39	Pages	21293-21304
Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract	The surface termination of MXenes greatly determines the electrochemical properties and ion kinetics on their surfaces. So far, hydroxyl-, oxygen-, and fluorine-terminated MXenes have been widely studied for energy storage applications. Recently, sulfur-functionalized MXene structures, which possess low diffusion barriers, have been proposed as candidate materials to enhance battery performance. We performed first-principles calculations on the structural, stability, electrochemical, and ion dynamic properties of Li-adsorbed sulfur-functionalized groups 3B, 4B, 5B, and 6B transition-metal (M)-based MXenes (i.e., M2CS2 with M = Sc, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W). We performed phonon calculations, which indicated that all of the above M2CS2 MXenes, except for Sc, are dynamically stable at T = 0 K. The ground-state structure of each M2CS2 monolayer depends on the type of M atom. For instance, while sulfur prefers to sit at the FCC site on Ti2CS2, it occupies the HCP site of Cr-based MXene. We determined the Li adsorption configurations at different concentrations using the cluster expansion method. The highest maximum open-circuit voltages were computed for the group 4B element (i.e., Ti, Zr, and Hf)-based M2CS2, which are larger than 2.1 V, while their average voltages are approximately 1 V. The maximum voltage for the group 6B element (i.e., Cr, Mo, W)-based M2CS2 is less than 1 V, and the average voltage is less than 0.71 V. We found that S functionalization is helpful for capacity improvements over the O-terminated MXenes. In this respect, the computed storage gravimetric capacity may reach up to 417.4 mAh/g for Ti2CS2 and 404.5 mAh/g for V2CS2. Ta-, Cr-, Mo-, and W-based M2CS2 MXenes show very low capacities, which are less than 100 mAh/g. The Li surface diffusion energy barriers for all of the considered MXenes are less than 0.22 eV, which is favorable for high charging and discharging rates. Finally, ab initio molecular dynamic simulations performed at 400 K and bond-length analysis with respect to Li concentration verify that selected promising systems are robust against thermally induced perturbations that may induce structural transformations or distortions and undesirable Li release.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000577151900008	Publication Date	2020-09-01
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	3.7	Times cited	24	Open Access
Notes	; Computational resources were provided by the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules Foundation. This work was supported, in part, by The Scientific and Technological Research Council of Turkey (TUBITAK) under contract no. 118F512 and the Air Force Office of Scientific Research under award no. FA9550-19-1-7048. This work was performed in part at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User. Use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under contract no. DE-AC02-06CH11357. This work was supported, in part, by The Scientific and Technological Research Council of Turkey (TUBITAK) under contract no. 118C026. ;			Approved	Most recent IF: 3.7; 2020 IF: 4.536
Call Number	UA @ admin @ c:irua:172693			Serial	6452
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Author	Zalalutdinov, M.K.; Robinson, J.T.; Fonseca, J.J.; LaGasse, S.W.; Pandey, T.; Lindsay, L.R.; Reinecke, T.L.; Photiadis, D.M.; Culbertson, J.C.; Cress, C.D.; Houston, B.H.
Title	Acoustic cavities in 2D heterostructures			Type	A1 Journal article
Year	2021	Publication	Nature Communications	Abbreviated Journal	Nat Commun
Volume	12	Issue	1	Pages	3267
Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract	Two-dimensional (2D) materials offer unique opportunities in engineering the ultrafast spatiotemporal response of composite nanomechanical structures. In this work, we report on high frequency, high quality factor (Q) 2D acoustic cavities operating in the 50-600GHz frequency (f) range with f x Q up to 1 x 10(14). Monolayer steps and material interfaces expand cavity functionality, as demonstrated by building adjacent cavities that are isolated or strongly-coupled, as well as a frequency comb generator in MoS2/h-BN systems. Energy dissipation measurements in 2D cavities are compared with attenuation derived from phonon-phonon scattering rates calculated using a fully microscopic ab initio approach. Phonon lifetime calculations extended to low frequencies (<1THz) and combined with sound propagation analysis in ultrathin plates provide a framework for designing acoustic cavities that approach their fundamental performance limit. These results provide a pathway for developing platforms employing phonon-based signal processing and for exploring the quantum nature of phonons. Here, authors report on acoustic cavities in 2D materials operating in the 50-600GHz range and show that quality factors approach the limit set by lattice anharmonicity. Functionality expanded by heterogeneities (steps and interfaces) is demonstrated through coupled cavities and frequency comb generation.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000660772400004	Publication Date	2021-06-01
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	2041-1723	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	12.124	Times cited		Open Access	OpenAccess
Notes				Approved	Most recent IF: 12.124
Call Number	UA @ admin @ c:irua:179597			Serial	6968
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Author	Yedukondalu, N.; Pandey, T.; Roshan, S.C.R.
Title	Effect of hydrostatic pressure on lone pair activity and phonon transport in Bi₂O₂S			Type	A1 Journal article
Year	2023	Publication	ACS applied energy materials	Abbreviated Journal
Volume	6	Issue	4	Pages	2401-2411
Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract	Dibismuth dioxychalcogenides, Bi2O2Ch (Ch = S, Se, Te), are a promising class of materials for next-generation electronics and thermoelectrics due to their ultrahigh carrier mobility and excellent air stability. An interesting member of this family is Bi2O2S, which has a stereochemically active 6s2 lone pair of Bi3+ cations, heterogeneous bonding, and a high mass contrast between its constituent elements. In the present study, we have used first-principles calculations in combination with Boltzmann transport theory to systematically investigate the effect of hydrostatic pressure on lattice dynamics and phonon transport properties of Bi2O2S. We found that the ambient Pnmn phase has a low average lattice thermal conductivity (kappa l) of 1.71 W/(m K) at 300 K. We also predicted that Bi2O2S undergoes a structural phase transition from a low-symmetry (Pnmn) to a high-symmetry (I4/mmm) structure at around 4 GPa due to centering of Bi3+ cations with pressure. Upon compression, the lone pair activity of Bi3+ cations is suppressed, which increases kappa l by almost 3 times to 4.92 W/ (m K) at 5 GPa for the I4/mmm phase. The computed phonon lifetimes and Gru''neisen parameters show that anharmonicity decreases with increasing pressure due to further suppression of the lone pair activity and strengthening of intra-and intermolecular interactions, leading to an average room-temperature kappa l of 12.82 W/(m K) at 20 GPa. Overall, this study provides a comprehensive understanding of the effect of hydrostatic pressure on the stereochemical activity of the lone pair of Bi3+ cations and its implications on the phonon transport properties of Bi2O2S.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000929103700001	Publication Date	2023-02-08
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	2574-0962	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	6.4	Times cited		Open Access	Not_Open_Access
Notes				Approved	Most recent IF: 6.4; 2023 IF: NA
Call Number	UA @ admin @ c:irua:195245			Serial	7300
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Author	Zhou, Z.; Tan, Y.; Yang, Q.; Bera, A.; Xiong, Z.; Yagmurcukardes, M.; Kim, M.; Zou, Y.; Wang, G.; Mishchenko, A.; Timokhin, I.; Wang, C.; Wang, H.; Yang, C.; Lu, Y.; Boya, R.; Liao, H.; Haigh, S.; Liu, H.; Peeters, F.M.; Li, Y.; Geim, A.K.; Hu, S.
Title	Gas permeation through graphdiyne-based nanoporous membranes			Type	A1 Journal article
Year	2022	Publication	Nature communications	Abbreviated Journal	Nat Commun
Volume	13	Issue	1	Pages	4031-4036
Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract	Nanoporous membranes based on two dimensional materials are predicted to provide highly selective gas transport in combination with extreme permeance. Here we investigate membranes made from multilayer graphdiyne, a graphene-like crystal with a larger unit cell. Despite being nearly a hundred of nanometers thick, the membranes allow fast, Knudsen-type permeation of light gases such as helium and hydrogen whereas heavy noble gases like xenon exhibit strongly suppressed flows. Using isotope and cryogenic temperature measurements, the seemingly conflicting characteristics are explained by a high density of straight-through holes (direct porosity of similar to 0.1%), in which heavy atoms are adsorbed on the walls, partially blocking Knudsen flows. Our work offers important insights into intricate transport mechanisms playing a role at nanoscale.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000918423100001	Publication Date	2022-07-12
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	2041-1723	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	16.6	Times cited	21	Open Access	OpenAccess
Notes				Approved	Most recent IF: 16.6
Call Number	UA @ admin @ c:irua:194402			Serial	7308
Permanent link to this record



Author	Yorulmaz, U.; Demiroglu, I.; Cakir, D.; Gulseren, O.; Sevik, C.
Title	A systematicalab-initioreview of promising 2D MXene monolayers towards Li-ion battery applications			Type	A1 Journal article
Year	2020	Publication	JPhys Energy	Abbreviated Journal
Volume	2	Issue	3	Pages	032006
Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract	Two-dimensional materials have been attracting increasing interests because of their outstanding properties for Lithium-ion battery applications. In particular, a material family called MXenes (Mn+1Cn, where n = 1, 2, 3) have been recently attracted immense interest in this respect due to their incomparable fast-charging properties and high capacity promises. In this article, we review the state-of-the-art computational progress on Li-ion battery applications of MXene materials in accordance with our systematical DFT calculations. Structural, mechanical, dynamical, and electrical properties of 20 distinct MXene (M: Sc, Ti, V, Cr, Nb, Mo, Hf, Ta, W, and Zr) have been discussed. The battery performances of these MXene monolayers are further investigated by Li-ion binding energies, open circuit voltage values, and Li migration energy barriers. The experimental and theoretical progress up to date demonstrates particularly the potential of non-terminated or pristine MXene materials in Li ion-storage applications. Stability analyses show most of the pristine MXenes should be achievable, however susceptible to the development progress on the experimental growth procedures. Among pristine MXenes, Ti2C, V2C, Sc2C, and Zr2C compounds excel with their high charge/discharge rate prospect due to their extremely low Li diffusion energy barriers. Considering also their higher predicted gravimetric capacities, Sc, Ti, V, and Zr containing MXenes are more promising for their utilization in energy storage applications.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000569868600001	Publication Date	2020-07-16
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	2515-7655	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	6.9	Times cited		Open Access
Notes				Approved	Most recent IF: 6.9; 2020 IF: NA
Call Number	UA @ admin @ c:irua:193748			Serial	7399
Permanent link to this record



Author	Siriwardane, E.M.D.; Demiroglu, I.; Sevik, C.; Cakir, D.
Title	Achieving Fast Kinetics and Enhanced Li Storage Capacity for Ti3C2O2 by Intercalation of Quinone Molecules			Type	A1 Journal article
Year	2019	Publication	ACS applied energy materials	Abbreviated Journal
Volume	2	Issue	2	Pages	1251-1258
Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract	Using first-principles calculations, we demonstrated that high lithium storage capacity and fast kinetics are achieved for Ti3C2O2 by preintercalating organic molecules. As a proof-of-concept, two different quinone molecules, namely 1,4-benzoquinone (C6H4O2) and tetrafluoro-1,4-benzoquinone (C6F4O2) were selected as the molecular linkers to demonstrate the feasibility of this interlayer engineering strategy for energy storage. As compared to Ti3C2O2 bilayer without linker molecules, our pillared structures facilitate a much faster ion transport, promising a higher charge/discharge rate for Li. For example, while the diffusion barrier of a single Li ion within pristine Ti3C2O2 bilayer is at least 1.0 eV, it becomes 0.3 eV in pillared structures, which is comparable and even lower than that of commercial materials. At high Li concentrations, the calculated diffusion barriers are as low as 0.4 eV. Out-of-plane migration of Li ions is hindered due to large barrier energy with a value of around 1-1.35 eV. Concerning storage capacity, we can only intercalate one monolayer of Li within pristine Ti3C2O2 bilayer. In contrast, pillared structures offer significantly higher storage capacity. Our calculations showed that at least two layers of Li can be intercalated between Ti3C2O2 layers without forming bulk Li and losing the pillared structure upon Li loading/unloading. A small change in the in-plane lattice parameters (<0.5%) and volume (<1.0%) and ab initio molecular dynamics simulations prove the stability of the pillared structures against Li intercalation and thermal effects. Intercalated molecules avoid the large contraction/expansion of the whole structure, which is one of the key problems in electrochemical energy storage. Pillared structures allow us to realize electrodes with high capacity and fast kinetics. Our results open new research paths for improving the performance of not only MXenes but also other layered materials for supercapacitor and battery applications.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000459948900037	Publication Date	2019-01-04
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	2574-0962	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:193759			Serial	7414
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Author	Demiroglu, I.; Karaaslan, Y.; Kocabas, T.; Keceli, M.; Vazquez-Mayagoitia, A.; Sevik, C.
Title	Computation of the thermal expansion coefficient of graphene with Gaussian approximation potentials			Type	A1 Journal article
Year	2021	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
Volume	125	Issue	26	Pages	14409-14415
Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract	Direct experimental measurement of thermal expansion coefficient without substrate effects is a challenging task for two-dimensional (2D) materials, and its accurate estimation with large-scale ab initio molecular dynamics is computationally very expensive. Machine learning-based interatomic potentials trained with ab initio data have been successfully used in molecular dynamics simulations to decrease the computational cost without compromising the accuracy. In this study, we investigated using Gaussian approximation potentials to reproduce the density functional theory-level accuracy for graphene within both lattice dynamical and molecular dynamical methods, and to extend their applicability to larger length and time scales. Two such potentials are considered, GAP17 and GAP20. GAP17, which was trained with pristine graphene structures, is found to give closer results to density functional theory calculations at different scales. Further vibrational and structural analyses verify that the same conclusions can be deduced with density functional theory level in terms of the reasoning of the thermal expansion behavior, and the negative thermal expansion behavior is associated with long-range out-of-plane phonon vibrations. Thus, it is argued that the enabled larger system sizes by machine learning potentials may even enhance the accuracy compared to small-size-limited ab initio molecular dynamics.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000672734100027	Publication Date	2021-06-24
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	4.536	Times cited		Open Access	OpenAccess
Notes				Approved	Most recent IF: 4.536
Call Number	UA @ admin @ c:irua:179850			Serial	7719
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Author	Kocabas, T.; Ozden, A.; Demiroglu, I.; Cakir, D.; Sevik, C.
Title	Determination of Dynamically Stable Electrenes toward Ultrafast Charging Battery Applications			Type	A1 Journal article
Year	2018	Publication	The journal of physical chemistry letters	Abbreviated Journal
Volume	9	Issue	15	Pages	4267-4274
Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract	Electrenes, an atomically thin form of layered electrides, are very recent members of the 2D materials family. In this work, we employed first principle calculations to determine stable, exfoliatable, and application-promising 2D electrene materials among possible M2X compounds, where M is a group II-A metal and X is a nonmetal element (C, N, P, As, and Sb). The promise of stable electrene compounds for battery applications is assessed via their exfoliation energy, adsorption properties, and migration energy barriers toward relevant Li, Na, K, and Ca atoms. Our calculations revealed five new stable electrene candidates in addition to previously known Ca2N and Sr2N. Among these seven dynamically stable electrenes, Ba2As, Ba2P, Ba2Sb, Ca2N, Sr2N, and Sr2P are found to be very promising for either K or Na ion batteries due to their extremely low migration energy barriers (5-16 meV), which roughly demonstrates 105 times higher mobility than graphene and two to four times higher mobility than other promising 2D materials such as MXene (Mo2C).
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000440956500020	Publication Date	2018-07-11
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1948-7185	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:193765			Serial	7779
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Author	Korkmaz, Y.A.; Bulutay, C.; Sevik, C.
Title	k · p parametrization and linear and circular dichroism in strained monolayer (Janus) transition metal dichalcogenides from first-principles			Type	A1 Journal article
Year	2021	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
Volume	125	Issue	13	Pages	7439-7450
Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract	Semiconductor monolayer transition metal dichalcogenides (TMDs) have brought a new paradigm by introducing optically addressable valley degree of freedom. Concomitantly, their high flexibility constitutes a unique platform that links optics to mechanics via valleytronics. With the intention to expedite the research in this direction, we investigated ten TMDs, namely MoS2, MoSe2, MoTe2, WS2, WSe2, WTe2, MoSSe, MoSeTe, WSSe, and WSeTe, which particularly includes their so-called janus types (JTMDs). First, we obtained their electronic band structures using regular and hybrid density functional theory (DFT) calculations in the presence of the spin-orbit coupling and biaxial or uniaxial strain. Our DFT results indicated that against the expectations based on their reported piezoelectric behavior, JTMDs typically interpolated between the standard band properties of the constituent TMDs without producing a novel feature. Next, by fitting to our DFT data we generated both spinless and spinful k center dot p parameter sets which are quite accurate over the K valley where the optical activity occurs. As an important application of this parametrization, we considered the circular and linear dichroism under strain. Among the studied (J)TMDs, WTe2 stood out with its largest linear dichroism under uniaxial strain because of its narrower band gap and large K valley uniaxial deformation potential. This led us to suggest WTe2 monolayer membranes for optical polarization-based strain measurements, or conversely, as strain tunable optical polarizers.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000639044400045	Publication Date	2021-03-26
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	4.536	Times cited		Open Access	OpenAccess
Notes				Approved	Most recent IF: 4.536
Call Number	UA @ admin @ c:irua:178264			Serial	8136
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Author	Mazzola, F.; Hassani, H.; Amoroso, D.; Chaluvadi, S.K.; Fujii, J.; Polewczyk, V.; Rajak, P.; Koegler, M.; Ciancio, R.; Partoens, B.; Rossi, G.; Vobornik, I.; Ghosez, P.; Orgiani, P.
Title	Unveiling the electronic structure of pseudotetragonal WO₃ thin films			Type	A1 Journal article
Year	2023	Publication	The journal of physical chemistry letters	Abbreviated Journal
Volume	14	Issue	32	Pages	7208-7214
Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract	WO3 isa 5d compound that undergoes severalstructuraltransitions in its bulk form. Its versatility is well-documented,with a wide range of applications, such as flexopiezoelectricity,electrochromism, gating-induced phase transitions, and its abilityto improve the performance of Li-based batteries. The synthesis ofWO(3) thin films holds promise in stabilizing electronicphases for practical applications. However, despite its potential,the electronic structure of this material remains experimentally unexplored.Furthermore, its thermal instability limits its use in certain technologicaldevices. Here, we employ tensile strain to stabilize WO3 thin films, which we call the pseudotetragonal phase, and investigateits electronic structure using a combination of photoelectron spectroscopyand density functional theory calculations. This study reveals theFermiology of the system, notably identifying significant energy splittingsbetween different orbital manifolds arising from atomic distortions.These splittings, along with the system's thermal stability,offer a potential avenue for controlling inter- and intraband scatteringfor electronic applications.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	001044522400001	Publication Date	2023-08-08
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1948-7185	ISBN		Additional Links	UA library record; WoS full record
Impact Factor	5.7	Times cited		Open Access	OpenAccess
Notes				Approved	Most recent IF: 5.7; 2023 IF: 9.353
Call Number	UA @ admin @ c:irua:198391			Serial	8951
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Author	Hofman, J.; Castanheiro, A.; Nuyts, G.; Joosen, S.; Spassov, S.; Blust, R.; De Wael, K.; Lenaerts, S.; Samson, R.
Title	Impact of urban street canyon architecture on local atmospheric pollutant levels and magneto-chemical PM₁₀ composition : an experimental study in Antwerp, Belgium			Type	A1 Journal article
Year	2019	Publication	The science of the total environment	Abbreviated Journal	Sci Total Environ
Volume	712	Issue	712	Pages	135534
Keywords	A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Sustainable Energy, Air and Water Technology (DuEL)
Abstract	As real-life experimental data on natural ventilation of atmospheric pollution levels in urban street canyons is still scarce and has proven to be complex, this study, experimentally evaluated the impact of an urban street canyon opening on local atmospheric pollution levels, during a 2-week field campaign in a typical urban street canyon in Antwerp, Belgium. Besides following up on atmospheric particulate matter (PM), ultrafine particles (UFPs) and black carbon (BC) levels, the magneto-chemical PM10 composition was quantified to identify contributions of specific elements in enclosed versus open street canyon sections. Results indicated no higher overall PM, UFP and BC concentrations at the enclosed site compared to the open site, but significant day-to-day variability between both monitoring locations, depending on the experienced wind conditions. On days with oblique wind regimes (4 out of 14), natural ventilation was observed at the open location while higher element contributions of Ca, Fe, Co, Ni, Cu, Zn and Sr were exhibited at the enclosed location. Magnetic properties correlated with the PM10 filter loading, and elemental content of Fe, Cr, Mn and Ti. Magnetic bivariate ratios identified finel-grained magnetite carriers with grain sizes below 0.1 μm, indicating similar magnetic source contributions at both monitoring locations. Our holistic approach, combining atmospheric monitoring with magneto-chemical PM characterization has shown the complex impact of real-life wind flow regimes, different source contributions and local traffic dynamics on the resulting pollutant concentrations and contribute to a better understanding on the urban ventilation processes of atmospheric pollution.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000512369600078	Publication Date	2019-11-25
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0048-9697	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	4.9	Times cited		Open Access
Notes				Approved	Most recent IF: 4.9
Call Number	UA @ admin @ c:irua:165459			Serial	5654
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Author	Castanheiro, A.; Hofman, J.; Nuyts, G.; Joosen, S.; Spassov, S.; Blust, R.; Lenaerts, S.; De Wael, K.; Samson, R.
Title	Leaf accumulation of atmospheric dust : biomagnetic, morphological and elemental evaluation using SEM, ED-XRF and HR-ICP-MS			Type	A1 Journal article
Year	2020	Publication	Atmospheric Environment	Abbreviated Journal	Atmos Environ
Volume	221	Issue	221	Pages	117082
Keywords	A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Sustainable Energy, Air and Water Technology (DuEL)
Abstract	Atmospheric dust deposition on plants enables the collection of site-specific particulate matter (PM). Knowing the morphology and composition of PM aids in disclosing their emitting sources as well as the associated human health risk. Therefore, this study aimed for a leaf-level holistic analysis of dust accumulation on plant leaves. Plant species (ivy and strawberry) with distinct leaf macro- and micro-morphology were exposed during 3 months at a moderate road traffic site in Antwerp, Belgium. Leaves collected every three weeks were analyzed for their magnetic signature, morphology and elemental content, by a combination of techniques (biomagnetic analyses, ED-XRF, HR-ICP-MS, SEM). Dust accumulation on the leaves was observed both visually (SEM) and magnetically, while the metal enrichment was limited (only evident for Cr) and more variable over time. Temporal dynamics during the second half of the exposure period, due to precipitation events and reduction of atmospheric pollution input, were evidenced in our results (elements/magnetically/SEM). Ivy accumulated more dust than strawberry leaves and seemed less susceptible to wash-off, even though strawberry leaves contain trichomes and a rugged micromorphology, leaf traits considered to be important for capturing PM. The magnetic enrichment (in small-grained, SD/PSD magnetite particles), on the other hand, was not species-specific, indicating a common contributing source. Variations in pollution contributions, meteorological phenomena, leaf traits, particle deposition (and encapsulation) versus micronutrients depletion, are discussed in light of the conducted monitoring campaign. Although not completely elucidative, the complex, multifactorial process of leaf dust accumulation can better be understood through a combination of techniques.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000503097100001	Publication Date	2019-11-03
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1352-2310	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	5	Times cited		Open Access
Notes	; The authors thank the Flemish Environment Agency (VMM) for their collaboration and air quality and meteorological data, and Karen Wuyts for the discussion about plant leaf characteristics. A.C. gratefully acknowledges the Research Foundation Flanders (FWO) for her PhD fellowship (1S21418N). J.H. received a FWO postdoctoral fellowship grant (1214816N). ;			Approved	Most recent IF: 5; 2020 IF: 3.629
Call Number	UA @ admin @ c:irua:165458			Serial	5691
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