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	Author	Bafekry, A.; Stampfl, C.; Peeters, F.M.
	Title	Dirac half-metallicity of thin PdCl₃ nanosheets : investigation of the effects of external fields, surface adsorption and defect engineering on the electronic and magnetic properties			Type	A1 Journal article
	Year	2020	Publication	Scientific Reports	Abbreviated Journal	Sci Rep-Uk
	Volume	10	Issue	1	Pages	213-215
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	PdCl3 belongs to a novel class of Dirac materials with Dirac spin-gapless semiconducting characteristics. In this paper based, on first-principles calculations, we have systematically investigated the effect of adatom adsorption, vacancy defects, electric field, strain, edge states and layer thickness on the electronic and magnetic properties of PdCl3 (palladium trichloride). Our results show that when spin-orbital coupling is included, PdCl3 exhibits the quantum anomalous Hall effect with a non-trivial band gap of 24 meV. With increasing number of layers, from monolayer to bulk, a transition occurs from a Dirac half-metal to a ferromagnetic metal. On application of a perpendicular electrical field to bilayer PdCl3, we find that the energy band gap decreases with increasing field. Uniaxial and biaxial strain, significantly modifies the electronic structure depending on the strain type and magnitude. Adsorption of adatom and topological defects have a dramatic effect on the electronic and magnetic properties of PdCl3. In particular, the structure can become a metal (Na), half-metal (Be, Ca, Al, Ti, V, Cr, Fe and Cu with, respective, 0.72, 9.71, 7.14, 6.90, 9.71, 4.33 and 9.5 μB magnetic moments), ferromagnetic-metal (Sc, Mn and Co with 4.55, 7.93 and 2.0 μB), spin-glass semiconductor (Mg, Ni with 3.30 and 8.63 μB), and dilute-magnetic semiconductor (Li, K and Zn with 9.0, 9.0 and 5.80 μB magnetic moment, respectively). Single Pd and double Pd + Cl vacancies in PdCl3 display dilute-magnetic semiconductor characteristics, while with a single Cl vacancy, the material becomes a half-metal. The calculated optical properties of PdCl3 suggest it could be a good candidate for microelectronic and optoelectronics devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000562795700001	Publication Date	2020-01-14
	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	4.6	Times cited	29	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl). We are thankful for comments by Sevil Sarikurt from the department of physics in Dokuz Eylul University. In addition, we acknowledge OpenMX team for OpenMX code. ;			Approved	Most recent IF: 4.6; 2020 IF: 4.259
	Call Number	UA @ admin @ c:irua:169751			Serial	6483
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	Author	Berdiyorov, G.R.; Milošević, M.V.; Kusmartsev, F.; Peeters, F.M.; Savel'ev, S.
	Title	Josephson vortex loops in nanostructured Josephson junctions			Type	A1 Journal article
	Year	2018	Publication	Scientific reports	Abbreviated Journal	Sci Rep-Uk
	Volume	8	Issue	8	Pages	2733
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Linked and knotted vortex loops have recently received a revival of interest. Such three-dimensional topological entities have been observed in both classical-and super-fluids, as well as in optical systems. In superconductors, they remained obscure due to their instability against collapse – unless supported by inhomogeneous magnetic field. Here we reveal a new kind of vortex matter in superconductors -the Josephson vortex loops – formed and stabilized in planar junctions or layered superconductors as a result of nontrivial cutting and recombination of Josephson vortices around the barriers for their motion. Engineering latter barriers opens broad perspectives on loop manipulation and control of other possible knotted/linked/entangled vortex topologies in nanostructured superconductors. In the context of Josephson devices proposed to date, the high-frequency excitations of the Josephson loops can be utilized in future design of powerful emitters, tunable filters and waveguides of high-frequency electromagnetic radiation, thereby pushing forward the much needed Terahertz technology.
	Address
	Corporate Author				Thesis
	Publisher	Nature Publishing Group	Place of Publication	London	Editor
	Language		Wos	000424630400046	Publication Date	2018-02-05
	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	10	Open Access
	Notes	; This work was supported by EU Marie-Curie program (project No: 253057), Special Research Funds of the University of Antwerp (BOF-UA), and by the Research Foundation – Flanders (FWO). ;			Approved	Most recent IF: 4.259
	Call Number	UA @ lucian @ c:irua:149262UA @ admin @ c:irua:149262			Serial	4940
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	Author	Bekaert, J.; Bignardi, L.; Aperis, A.; van Abswoude, P.; Mattevi, C.; Gorovikov, S.; Petaccia, L.; Goldoni, A.; Partoens, B.; Oppeneer, P.M.; Peeters, F.M.; Milošević, M.V.; Rudolf, P.; Cepek, C.
	Title	Free surfaces recast superconductivity in few-monolayer MgB₂ : combined first-principles and ARPES demonstration			Type	A1 Journal article
	Year	2017	Publication	Scientific reports	Abbreviated Journal	Sci Rep-Uk
	Volume	7	Issue		Pages	14458
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	<script type='text/javascript'>document.write(unpmarked('Two-dimensional materials are known to harbour properties very different from those of their bulk counterparts. Recent years have seen the rise of atomically thin superconductors, with a caveat that superconductivity is strongly depleted unless enhanced by specific substrates, intercalants or adatoms. Surprisingly, the role in superconductivity of electronic states originating from simple free surfaces of two-dimensional materials has remained elusive to date. Here, based on first-principles calculations, anisotropic Eliashberg theory, and angle-resolved photoemission spectroscopy (ARPES), we show that surface states in few-monolayer MgB2 make a major contribution to the superconducting gap spectrum and density of states, clearly distinct from the widely known, bulk-like sigma-and pi-gaps. As a proof of principle, we predict and measure the gap opening on the magnesium-based surface band up to a critical temperature as high as similar to 30 K for merely six monolayers thick MgB2. These findings establish free surfaces as an unavoidable ingredient in understanding and further tailoring of superconductivity in atomically thin materials.'));
	Address
	Corporate Author				Thesis
	Publisher	Nature Publishing Group	Place of Publication	London	Editor
	Language		Wos	000414231000059	Publication Date	2017-10-25
	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	27	Open Access
	Notes	; This work was supported by TOPBOF-UAntwerp, Research Foundation Flanders (FWO), the Foundation for Fundamental Research on Matter (FOM)-part of the Netherlands Organisation for Scientific Research, the Swedish Research Council (VR) and the Rontgen-Angstrom Cluster. P.v.A. acknowledges an Ubbo Emmius fellowship for his PhD studies. The computational resources and services used for the first-principles calculations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation Flanders (FWO) and the Flemish Government – department EWI. Eliashberg theory calculations were supported through the Swedish National Infrastructure for Computing (SNIC). We thank D. Lonza for technical assistance in the experimental part. ;			Approved	Most recent IF: 4.259
	Call Number	UA @ lucian @ c:irua:147426			Serial	4875
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	Author	Zarenia, M.; Neilson, D.; Peeters, F.M.
	Title	Inhomogeneous phases in coupled electron-hole bilayer graphene sheets : charge density waves and coupled wigner crystals			Type	A1 Journal article
	Year	2017	Publication	Scientific reports	Abbreviated Journal	Sci Rep-Uk
	Volume	7	Issue		Pages	11510
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Recently proposed accurate correlation energies are used to determine the phase diagram of strongly coupled electron-hole graphene bilayers. The control parameters of the phase diagram are the charge carrier density and the insulating barrier thickness separating the bilayers. In addition to the electron-hole superfluid phase we find two new inhomogeneous ground states, a one dimensional charge density wave phase and a coupled electron-hole Wigner crystal. The elementary crystal structure of bilayer graphene plays no role in generating these new quantum phases, which are completely determined by the electrons and holes interacting through the Coulomb interaction. The experimental parameters for the new phases lie within attainable ranges and therefore coupled electron-hole bilayer graphene presents itself as an experimental system where novel emergent many-body phases can be realized.
	Address
	Corporate Author				Thesis
	Publisher	Nature Publishing Group	Place of Publication	London	Editor
	Language		Wos	000410739000008	Publication Date	2017-09-11
	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	13	Open Access
	Notes	; We thank Alex Hamilton, Bart Partoens, and Andrea Perali for useful discussions. This work was partially supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program of the Flemish government. D.N. acknowledges support by the University of Camerino FAR project CESEMN. ;			Approved	Most recent IF: 4.259
	Call Number	UA @ lucian @ c:irua:145620			Serial	4742
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	Author	Berdiyorov, G.R.; Milošević, M.V.; Hernandez-Nieves, A.D.; Peeters, F.M.; Dominguez, D.
	Title	Microfluidic manipulation of magnetic flux domains in type-I superconductors : droplet formation, fusion and fission			Type	A1 Journal article
	Year	2017	Publication	Scientific reports	Abbreviated Journal	Sci Rep-Uk
	Volume	7	Issue		Pages	12129
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The magnetic flux domains in the intermediate state of type-I superconductors are known to resemble fluid droplets, and their dynamics in applied electric current is often cartooned as a “dripping faucet”. Here we show, using the time-depended Ginzburg-Landau simulations, that microfluidic principles hold also for the determination of the size of the magnetic flux-droplet as a function of the applied current, as well as for the merger or splitting of those droplets in the presence of the nanoengineered obstacles for droplet motion. Differently from fluids, the flux-droplets in superconductors are quantized and dissipative objects, and their pinning/depinning, nucleation, and splitting occur in a discretized form, all traceable in the voltage measured across the sample. At larger applied currents, we demonstrate how obstacles can cause branching of laminar flux streams or their transformation into mobile droplets, as readily observed in experiments.
	Address
	Corporate Author				Thesis
	Publisher	Nature Publishing Group	Place of Publication	London	Editor
	Language		Wos	000411416700032	Publication Date	2017-09-15
	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	1	Open Access
	Notes	; This work was supported by the Research Foundation Flanders (FWO) and the MINCYT-FWO FW/14/04 bilateral project. A.D.H. and D.D. acknowledge support from CONICET (Grant No. PIP111220150100218), CNEA and ANPCyT (Grant No. PICT2014-1382). ;			Approved	Most recent IF: 4.259
	Call Number	UA @ lucian @ c:irua:146743			Serial	4789
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	Author	Tong, J.; Fu, Y.; Domaretskiy, D.; Della Pia, F.; Dagar, P.; Powell, L.; Bahamon, D.; Huang, S.; Xin, B.; Costa Filho, R.N.; Vega, L.F.; Grigorieva, I.V.; Peeters, F.M.; Michaelides, A.; Lozada-Hidalgo, M.
	Title	Control of proton transport and hydrogenation in double-gated graphene			Type	A1 Journal Article
	Year	2024	Publication	Nature	Abbreviated Journal	Nature
	Volume	630	Issue	8017	Pages	619-624
	Keywords	A1 Journal Article; Condensed Matter Theory (CMT) ;
	Abstract	The basal plane of graphene can function as a selective barrier that is permeable to protons but impermeable to all ions and gases, stimulating its use in applications such as membranes, catalysis and isotope separation. Protons can chemically adsorb on graphene and hydrogenate it, inducing a conductor–insulator transition that has been explored intensively in graphene electronic devices. However, both processes face energy barriersand various strategies have been proposed to accelerate proton transport, for example by introducing vacancies, incorporating catalytic metalsor chemically functionalizing the lattice. But these techniques can compromise other properties, such as ion selectivity or mechanical stability. Here we show that independent control of the electric field,<italic>E</italic>, at around 1 V nm<sup>−1</sup>, and charge-carrier density,<italic>n</italic>, at around 1 × 10<sup>14</sup> cm<sup>−2</sup>, in double-gated graphene allows the decoupling of proton transport from lattice hydrogenation and can thereby accelerate proton transport such that it approaches the limiting electrolyte current for our devices. Proton transport and hydrogenation can be driven selectively with precision and robustness, enabling proton-based logic and memory graphene devices that have on–off ratios spanning orders of magnitude. Our results show that field effects can accelerate and decouple electrochemical processes in double-gated 2D crystals and demonstrate the possibility of mapping such processes as a function of<italic>E</italic>and<italic>n</italic>, which is a new technique for the study of 2D electrode–electrolyte interfaces.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2024-06-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0028-0836	ISBN		Additional Links
	Impact Factor	64.8	Times cited		Open Access
	Notes	This work was supported by UKRI (EP/X017745: M.L.-H; EP/X035891: A.M.), the Directed Research Projects Program of the Research and Innovation Center for Graphene and 2D Materials at Khalifa University (RIC2D-D001: M.L.-H., L.F.V. and D.B.), The Royal Society (URF\R1\201515: M.L.-H.) and the European Research Council (101071937: A.M.). Part of this work was supported by the Flemish Science Foundation (FWO-Vl, G099219N). A.M. acknowledges access to the UK national high-performance computing service (ARCHER2).			Approved	Most recent IF: 64.8; 2024 IF: 40.137
	Call Number	CMT @ cmt @			Serial	9247
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	Author	Wahab, O.J.; Daviddi, E.; Xin, B.; Sun, P.Z.; Griffin, E.; Colburn, A.W.; Barry, D.; Yagmurcukardes, M.; Peeters, F.M.; Geim, A.K.; Lozada-Hidalgo, M.; Unwin, P.R.
	Title	Proton transport through nanoscale corrugations in two-dimensional crystals			Type	A1 Journal article
	Year	2023	Publication	Nature	Abbreviated Journal
	Volume	620	Issue	7975	Pages	1-17
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Defect-free graphene is impermeable to all atoms(1-5) and ions(6,7) under ambient conditions. Experiments that can resolve gas flows of a few atoms per hour through micrometre-sized membranes found that monocrystalline graphene is completely impermeable to helium, the smallest atom(2,5). Such membranes were also shown to be impermeable to all ions, including the smallest one, lithium(6,7). By contrast, graphene was reported to be highly permeable to protons, nuclei of hydrogen atoms(8,9). There is no consensus, however, either on the mechanism behind the unexpectedly high proton permeability(10-14) or even on whether it requires defects in graphene's crystal lattice(6,8,15-17). Here, using high-resolution scanning electrochemical cell microscopy, we show that, although proton permeation through mechanically exfoliated monolayers of graphene and hexagonal boron nitride cannot be attributed to any structural defects, nanoscale non-flatness of two-dimensional membranes greatly facilitates proton transport. The spatial distribution of proton currents visualized by scanning electrochemical cell microscopy reveals marked inhomogeneities that are strongly correlated with nanoscale wrinkles and other features where strain is accumulated. Our results highlight nanoscale morphology as an important parameter enabling proton transport through two-dimensional crystals, mostly considered and modelled as flat, and indicate that strain and curvature can be used as additional degrees of freedom to control the proton permeability of two-dimensional materials. A study using high-resolution scanning electrochemical cell microscopy attributes proton permeation through defect-free graphene and hexagonal boron nitride to transport across areas of the structure that are under strain.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001153630400007	Publication Date	2023-08-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0028-0836; 1476-4687	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	64.8	Times cited	17	Open Access
	Notes				Approved	Most recent IF: 64.8; 2023 IF: 40.137
	Call Number	UA @ admin @ c:irua:203827			Serial	9078
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	Author	Mogg, L.; Hao, G.-P.; Zhang, S.; Bacaksiz, C.; Zou, Y.; Haigh, S.J.; Peeters, F.M.; Geim, A.K.; Lozada-Hidalgo, M.
	Title	Atomically thin micas as proton-conducting membranes			Type	A1 Journal article
	Year	2019	Publication	Nature nanotechnology	Abbreviated Journal	Nat Nanotechnol
	Volume	14	Issue	10	Pages	962-+
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Monolayers of graphene and hexagonal boron nitride (hBN) are highly permeable to thermal protons1,2. For thicker two-dimensional (2D) materials, proton conductivity diminishes exponentially, so that, for example, monolayer MoS2 that is just three atoms thick is completely impermeable to protons1. This seemed to suggest that only one-atom-thick crystals could be used as proton-conducting membranes. Here, we show that few-layer micas that are rather thick on the atomic scale become excellent proton conductors if native cations are ion-exchanged for protons. Their areal conductivity exceeds that of graphene and hBN by one to two orders of magnitude. Importantly, ion-exchanged 2D micas exhibit this high conductivity inside the infamous gap for proton-conducting materials3, which extends from ∼100 °C to 500 °C. Areal conductivity of proton-exchanged monolayer micas can reach above 100 S cm−2 at 500 °C, well above the current requirements for the industry roadmap4. We attribute the fast proton permeation to ~5-Å-wide tubular channels that perforate micas’ crystal structure, which, after ion exchange, contain only hydroxyl groups inside. Our work indicates that there could be other 2D crystals5 with similar nanometre-scale channels, which could help close the materials gap in proton-conducting applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000488977100016	Publication Date	2019-09-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1748-3387; 1748-3395	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	38.986	Times cited	44	Open Access
	Notes	; The work was supported by the Lloyd's Register Foundation, the Engineering and Physical Sciences Research Council (EPSRC)-EP/N010345/1, EP/M010619/1 and EP/ P009050/1, the European Research Council, the Graphene Flagship and the Royal Society. M.L.-H. acknowledges a Leverhulme Early Career Fellowship, G.-P.H. acknowledges a Marie Curie International Incoming Fellowship, and L.M. acknowledges the EPSRC NOWNano programme for funding. Y.Z. acknowledges the assistance of Eric Prestat in TEM specimen preparation. Computational resources were provided by the TUBITAK ULAKBIM High Performance and Grid Computing Center (TR-Grid e-Infrastructure). ;			Approved	Most recent IF: 38.986
	Call Number	UA @ admin @ c:irua:163589			Serial	5407
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	Author	Zou, Y.-C.; Mogg, L.; Clark, N.; Bacaksiz, C.; Milanovic, S.; Sreepal, V.; Hao, G.-P.; Wang, Y.-C.; Hopkinson, D.G.; Gorbachev, R.; Shaw, S.; Novoselov, K.S.; Raveendran-Nair, R.; Peeters, F.M.; Lozada-Hidalgo, M.; Haigh, S.J.
	Title	Ion exchange in atomically thin clays and micas			Type	A1 Journal article
	Year	2021	Publication	Nature Materials	Abbreviated Journal	Nat Mater
	Volume	20	Issue	12	Pages	1677-1682
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The physical properties of clays and micas can be controlled by exchanging ions in the crystal lattice. Atomically thin materials can have superior properties in a range of membrane applications, yet the ion-exchange process itself remains largely unexplored in few-layer crystals. Here we use atomic-resolution scanning transmission electron microscopy to study the dynamics of ion exchange and reveal individual ion binding sites in atomically thin and artificially restacked clays and micas. We find that the ion diffusion coefficient for the interlayer space of atomically thin samples is up to 10(4) times larger than in bulk crystals and approaches its value in free water. Samples where no bulk exchange is expected display fast exchange at restacked interfaces, where the exchanged ions arrange in islands with dimensions controlled by the moire superlattice dimensions. We attribute the fast ion diffusion to enhanced interlayer expandability resulting from weaker interlayer binding forces in both atomically thin and restacked materials. This work provides atomic scale insights into ion diffusion in highly confined spaces and suggests strategies to design exfoliated clay membranes with enhanced performance. Layered clays are of interest for membranes and many other applications but their ion-exchange dynamics remain unexplored in atomically thin materials. Here, using electron microscopy, it is found that the ion diffusion for few-layer two-dimensional clays approaches that of free water and that superlattice cation islands can form in twisted and restacked materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000689664000001	Publication Date	2021-09-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1476-1122; 1476-4660	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	39.737	Times cited	2	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 39.737
	Call Number	UA @ admin @ c:irua:181691			Serial	6999
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	Author	Conti, S.; Saberi-Pouya, S.; Perali, A.; Virgilio, M.; Peeters, F.M.; Hamilton, A.R.; Scappucci, G.; Neilson, D.
	Title	Electron-hole superfluidity in strained Si/Ge type II heterojunctions			Type	A1 Journal article
	Year	2021	Publication	npj Quantum Materials	Abbreviated Journal
	Volume	6	Issue	1	Pages	41
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Excitons are promising candidates for generating superfluidity and Bose-Einstein condensation (BEC) in solid-state devices, but an enabling material platform with in-built band structure advantages and scaling compatibility with industrial semiconductor technology is lacking. Here we predict that spatially indirect excitons in a lattice-matched strained Si/Ge bilayer embedded into a germanium-rich SiGe crystal would lead to observable mass-imbalanced electron-hole superfluidity and BEC. Holes would be confined in a compressively strained Ge quantum well and electrons in a lattice-matched tensile strained Si quantum well. We envision a device architecture that does not require an insulating barrier at the Si/Ge interface, since this interface offers a type II band alignment. Thus the electrons and holes can be kept very close but strictly separate, strengthening the electron-hole pairing attraction while preventing fast electron-hole recombination. The band alignment also allows a one-step procedure for making independent contacts to the electron and hole layers, overcoming a significant obstacle to device fabrication. We predict superfluidity at experimentally accessible temperatures of a few Kelvin and carrier densities up to similar to 6 x 10(10) cm(-2), while the large imbalance of the electron and hole effective masses can lead to exotic superfluid phases.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000642904200001	Publication Date	2021-04-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2397-4648	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	9	Open Access	OpenAccess
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:178226			Serial	6984
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	Author	Huang, S.; Griffin, E.; Cai, J.; Xin, B.; Tong, J.; Fu, Y.; Kravets, V.; Peeters, F.M.; Lozada-Hidalgo, M.
	Title	Gate-controlled suppression of light-driven proton transport through graphene electrodes			Type	A1 Journal article
	Year	2023	Publication	Nature communications	Abbreviated Journal
	Volume	14	Issue	1	Pages	6932-6937
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Recent experiments demonstrated that proton transport through graphene electrodes can be accelerated by over an order of magnitude with low intensity illumination. Here we show that this photo-effect can be suppressed for a tuneable fraction of the infra-red spectrum by applying a voltage bias. Using photocurrent measurements and Raman spectroscopy, we show that such fraction can be selected by tuning the Fermi energy of electrons in graphene with a bias, a phenomenon controlled by Pauli blocking of photo-excited electrons. These findings demonstrate a dependence between graphene's electronic and proton transport properties and provide fundamental insights into molecularly thin electrode-electrolyte interfaces and their interaction with light. Recent experiments have shown that proton transport through graphene electrodes can be promoted by light, but the understanding of this phenomenon remains unclear. Here, the authors report the electrical tunability of this photo-effect, showing a connection between graphene electronic and proton transport properties.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001094448600003	Publication Date	2023-10-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2041-1723	ISBN		Additional Links	UA library record; WoS full record
	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:201185			Serial	9041
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	Author	Cai, J.; Griffin, E.; Guarochico-Moreira, V.H.; Barry, D.; Xin, B.; Yagmurcukardes, M.; Zhang, S.; Geim, A.K.; Peeters, F.M.; Lozada-Hidalgo, M.
	Title	Wien effect in interfacial water dissociation through proton-permeable graphene electrodes			Type	A1 Journal article
	Year	2022	Publication	Nature communications	Abbreviated Journal	Nat Commun
	Volume	13	Issue	1	Pages	5776-5777
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Strong electric fields can accelerate molecular dissociation reactions. The phenomenon known as the Wien effect was previously observed using high-voltage electrolysis cells that produced fields of about 10(7) V m(-1), sufficient to accelerate the dissociation of weakly bound molecules (e.g., organics and weak electrolytes). The observation of the Wien effect for the common case of water dissociation (H2O reversible arrow H+ + OH-) has remained elusive. Here we study the dissociation of interfacial water adjacent to proton-permeable graphene electrodes and observe strong acceleration of the reaction in fields reaching above 10(8) V m(-1). The use of graphene electrodes allows measuring the proton currents arising exclusively from the dissociation of interfacial water, while the electric field driving the reaction is monitored through the carrier density induced in graphene by the same field. The observed exponential increase in proton currents is in quantitative agreement with Onsager's theory. Our results also demonstrate that graphene electrodes can be valuable for the investigation of various interfacial phenomena involving proton transport.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000862552600012	Publication Date	2022-10-01
	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	16.6	Times cited	14	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 16.6
	Call Number	UA @ admin @ c:irua:191575			Serial	7228
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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
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	Author	Sun, P.Z.; Yagmurcukardes, M.; Zhang, R.; Kuang, W.J.; Lozada-Hidalgo, M.; Liu, B.L.; Cheng, H.-M.; Wang, F.C.; Peeters, F.M.; Grigorieva, I.V.; Geim, A.K.
	Title	Exponentially selective molecular sieving through angstrom pores			Type	A1 Journal article
	Year	2021	Publication	Nature Communications	Abbreviated Journal	Nat Commun
	Volume	12	Issue	1	Pages	7170
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Two-dimensional crystals with angstrom-scale pores are widely considered as candidates for a next generation of molecular separation technologies aiming to provide extreme, exponentially large selectivity combined with high flow rates. No such pores have been demonstrated experimentally. Here we study gas transport through individual graphene pores created by low intensity exposure to low kV electrons. Helium and hydrogen permeate easily through these pores whereas larger species such as xenon and methane are practically blocked. Permeating gases experience activation barriers that increase quadratically with molecules' kinetic diameter, and the effective diameter of the created pores is estimated as similar to 2 angstroms, about one missing carbon ring. Our work reveals stringent conditions for achieving the long sought-after exponential selectivity using porous two-dimensional membranes and suggests limits on their possible performance. Two-dimensional membranes with angstrom-sized pores are predicted to combine high permeability with exceptional selectivity, but experimental demonstration has been challenging. Here the authors realize angstrom-sized pores in monolayer graphene and demonstrate gas transport with activation barriers increasing quadratically with the molecular kinetic diameter.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000728562700016	Publication Date	2021-12-09
	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	28	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 12.124
	Call Number	UA @ admin @ c:irua:184840			Serial	6989
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	Author	Lyu, Y.-Y.; Jiang, J.; Wang, Y.-L.; Xiao, Z.-L.; Dong, S.; Chen, Q.-H.; Milošević, M.V.; Wang, H.; Divan, R.; Pearson, J.E.; Wu, P.; Peeters, F.M.; Kwok, W.-K.
	Title	Superconducting diode effect via conformal-mapped nanoholes			Type	A1 Journal article
	Year	2021	Publication	Nature Communications	Abbreviated Journal	Nat Commun
	Volume	12	Issue	1	Pages	2703
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	A superconducting diode is an electronic device that conducts supercurrent and exhibits zero resistance primarily for one direction of applied current. Such a dissipationless diode is a desirable unit for constructing electronic circuits with ultralow power consumption. However, realizing a superconducting diode is fundamentally and technologically challenging, as it usually requires a material structure without a centre of inversion, which is scarce among superconducting materials. Here, we demonstrate a superconducting diode achieved in a conventional superconducting film patterned with a conformal array of nanoscale holes, which breaks the spatial inversion symmetry. We showcase the superconducting diode effect through switchable and reversible rectification signals, which can be three orders of magnitude larger than that from a flux-quantum diode. The introduction of conformal potential landscapes for creating a superconducting diode is thereby proven as a convenient, tunable, yet vastly advantageous tool for superconducting electronics. This could be readily applicable to any superconducting materials, including cuprates and iron-based superconductors that have higher transition temperatures and are desirable in device applications. A superconducting diode is dissipationless and desirable for electronic circuits with ultralow power consumption, yet it remains challenging to realize it. Here, the authors achieve a superconducting diode in a conventional superconducting film patterned with a conformal array of nanoscale holes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000658724200018	Publication Date	2021-05-11
	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	71	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 12.124
	Call Number	UA @ admin @ c:irua:179611			Serial	7024
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	Author	Ghorbanfekr-Kalashami, H.; Vasu, K.S.; Nair, R.R.; Peeters, F.M.; Neek-Amal, M.
	Title	Dependence of the shape of graphene nanobubbles on trapped substance			Type	A1 Journal article
	Year	2017	Publication	Nature communications	Abbreviated Journal	Nat Commun
	Volume	8	Issue	8	Pages	15844
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Van der Waals (vdW) interaction between two-dimensional crystals (2D) can trap substances in high pressurized (of order 1 GPa) on nanobubbles. Increasing the adhesion between the 2D crystals further enhances the pressure and can lead to a phase transition of the trapped material. We found that the shape of the nanobubble can depend critically on the properties of the trapped substance. In the absence of any residual strain in the top 2D crystal, flat nanobubbles can be formed by trapped long hydrocarbons (that is, hexadecane). For large nanobubbles with radius 130 nm, our atomic force microscopy measurements show nanobubbles filled with hydrocarbons (water) have a cylindrical symmetry (asymmetric) shape which is in good agreement with our molecular dynamics simulations. This study provides insights into the effects of the specific material and the vdW pressure on the microscopic details of graphene bubbles.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000403417500001	Publication Date	2017-06-16
	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	44	Open Access
	Notes	We acknowledge fruitful discussion with Irina Grigorieva and Andre K. Geim. This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program, the Royal Society and the Engineering and Physical Sciences Research Council, UK (EP/K016946/1). M.N.-A. was supported by Iran National Science Foundation (INSF).			Approved	Most recent IF: 12.124
	Call Number	CMT @ cmt @ c:irua:144189			Serial	4580
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	Author	Wu, K.; Torun, E.; Sahin, H.; Chen, B.; Fan, X.; Pant, A.; Wright, D.P.; Aoki, T.; Peeters, F.M.; Soignard, E.; Tongay, S.
	Title	Unusual lattice vibration characteristics in whiskers of the pseudo-one-dimensional titanium trisulfide TiS3			Type	A1 Journal article
	Year	2016	Publication	Nature communications	Abbreviated Journal	Nat Commun
	Volume	7	Issue		Pages	12952
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Transition metal trichalcogenides form a class of layered materials with strong in-plane anisotropy. For example, titanium trisulfide (TiS3) whiskers are made out of weakly interacting TiS3 layers, where each layer is made of weakly interacting quasi-one-dimensional chains extending along the b axis. Here we establish the unusual vibrational properties of TiS3 both experimentally and theoretically. Unlike other two-dimensional systems, the Raman active peaks of TiS3 have only out-of-plane vibrational modes, and interestingly some of these vibrations involve unique rigid-chain vibrations and S-S molecular oscillations. High-pressure Raman studies further reveal that the A(g)(S-S) S-S molecular mode has an unconventional negative pressure dependence, whereas other peaks stiffen as anticipated. Various vibrational modes are doubly degenerate at ambient pressure, but the degeneracy is lifted at high pressures. These results establish the unusual vibrational properties of TiS3 with strong in-plane anisotropy, and may have relevance to understanding of vibrational properties in other anisotropic two-dimensional material systems.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000385444300004	Publication Date	2016-09-22
	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	50	Open Access
	Notes	; S.T. acknowledges support from the National Science Foundation (DMR-1552220) and (CMMI-1561839). F.M.P., H.S. and E.T. were supported by the Flemish Science Foundation (FWO-Vl). Computational resources were partially provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e Infrastructure). H.S. acknowledges support from Bilim Akademisi-The Science Academy, Turkey under the BAGEP programme. F.P. acknowledges the funding from Flemish Science Foundation (FWO-Vl). K.W. acknowledges helpful discussions with H. Cai, W. Kong and X. Meng. We gratefully acknowledge the use of facilities within the LeRoy Eyring Center for Solid State Science at Arizona State University. ;			Approved	Most recent IF: 12.124
	Call Number	UA @ lucian @ c:irua:144662			Serial	4700
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	Author	Galván-Moya, J.E.; Altantzis, T.; Nelissen, K.; Peeters, F.M.; Grzelczak, M.; Liz-Marán, L.M.; Bals, S.; Van Tendeloo, G.
	Title	Self-organization of highly symmetric nanoassemblies : a matter of competition			Type	A1 Journal article
	Year	2014	Publication	ACS nano	Abbreviated Journal	Acs Nano
	Volume	8	Issue	4	Pages	3869-3875
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	The properties and applications of metallic nanoparticles are inseparably connected not only to their detailed morphology and composition but also to their structural configuration and mutual interactions. As a result, the assemblies often have superior properties as compared to individual nanoparticles. Although it has been reported that nanoparticles can form highly symmetric clusters, if the configuration can be predicted as a function of the synthesis parameters, more targeted and accurate synthesis will be possible. We present here a theoretical model that accurately predicts the structure and configuration of self-assembled gold nanoclusters. The validity of the model is verified using quantitative experimental data extracted from electron tomography 3D reconstructions of different assemblies. The present theoretical model is generic and can in principle be used for different types of nanoparticles, providing a very wide window of potential applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000334990600084	Publication Date	2014-03-13
	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	34	Open Access	OpenAccess
	Notes	FWO; Methusalem; 246791 COUNTATOMS; 335078 COLOURATOM; 262348 ESMI; ECAS_Sara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot);			Approved	Most recent IF: 13.942; 2014 IF: 12.881
	Call Number	UA @ lucian @ c:irua:116955			Serial	2977
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	Author	Neek-Amal, M.; Peeters, F.M.; Grigorieva, I.V.; Geim, A.K.
	Title	Commensurability Effects in Viscosity of Nanoconfined Water			Type	A1 Journal article
	Year	2016	Publication	ACS nano	Abbreviated Journal	Acs Nano
	Volume	10	Issue	10	Pages	3685-3692
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The rate of water flow through hydrophobic nanocapillaries is greatly enhanced as compared to that expected from macroscopic hydrodynamics. This phenomenon is usually described in terms of a relatively large slip length, which is in turn defined by such microscopic properties as the friction between water and capillary surfaces and the viscosity of water. We show that the viscosity of water and, therefore, its flow rate are profoundly affected by the layered structure of confined water if the capillary size becomes less than 2 nm. To this end, we study the structure and dynamics of water confined between two parallel graphene layers using equilibrium molecular dynamics simulations. We find that the shear viscosity is not only greatly enhanced for subnanometer capillaries, but also exhibits large oscillations that originate from commensurability between the capillary size and the size of water molecules. Such oscillating behavior of viscosity and, consequently, the slip length should be taken into account in designing and studying graphene-based and similar membranes for desalination and filtration.
	Address	School of Physics and Astronomy, University of Manchester , Manchester M13 9PL, United Kingdom
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language	English	Wos	000372855400073	Publication Date	2016-02-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1936-0851	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.942	Times cited	160	Open Access
	Notes	; M.N.A. was support by Shahid Rajaee Teacher Training University under contract number 29605. ;			Approved	Most recent IF: 13.942
	Call Number	c:irua:133237			Serial	4012
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	Author	Griffin, E.; Mogg, L.; Hao, G.-P.; Kalon, G.; Bacaksiz, C.; Lopez-Polin, G.; Zhou, T.Y.; Guarochico, V.; Cai, J.; Neumann, C.; Winter, A.; Mohn, M.; Lee, J.H.; Lin, J.; Kaiser, U.; Grigorieva, I., V; Suenaga, K.; Ozyilmaz, B.; Cheng, H.-M.; Ren, W.; Turchanin, A.; Peeters, F.M.; Geim, A.K.; Lozada-Hidalgo, M.
	Title	Proton and Li-Ion permeation through graphene with eight-atom-ring defects			Type	A1 Journal article
	Year	2020	Publication	Acs Nano	Abbreviated Journal	Acs Nano
	Volume	14	Issue	6	Pages	7280-7286
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Defect-free graphene is impermeable to gases and liquids but highly permeable to thermal protons. Atomic-scale defects such as vacancies, grain boundaries, and Stone-Wales defects are predicted to enhance graphene's proton permeability and may even allow small ions through, whereas larger species such as gas molecules should remain blocked. These expectations have so far remained untested in experiment. Here, we show that atomically thin carbon films with a high density of atomic-scale defects continue blocking all molecular transport, but their proton permeability becomes similar to 1000 times higher than that of defect-free graphene. Lithium ions can also permeate through such disordered graphene. The enhanced proton and ion permeability is attributed to a high density of eight-carbon-atom rings. The latter pose approximately twice lower energy barriers for incoming protons compared to that of the six-atom rings of graphene and a relatively low barrier of similar to 0.6 eV for Li ions. Our findings suggest that disordered graphene could be of interest as membranes and protective barriers in various Li-ion and hydrogen technologies.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000543744100086	Publication Date	2020-05-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1936-0851	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	17.1	Times cited	53	Open Access
	Notes	; The work was supported by the Lloyd's Register Foundation, EPSRC-EP/N010345/1, the European Research Council, the Graphene Flagship, the Deutsche Forschungsgemeinschaft project TRR 234 “CataLight” (Project B7, Grant No. 364549901), and the research infrastructure Grant No. INST 275/25 7-1 FUGG. E.G. and L.M. acknowledge the EPSRC NowNANO programme for funding. ;			Approved	Most recent IF: 17.1; 2020 IF: 13.942
	Call Number	UA @ admin @ c:irua:170708			Serial	6586
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	Author	Ao, Z.; Jiang, Q.; Li, S.; Liu, H.; Peeters, F.M.; Li, S.; Wang, G.
	Title	Enhancement of the stability of fluorine atoms on defective graphene and at graphene/fluorographene interface			Type	A1 Journal article
	Year	2015	Publication	ACS applied materials and interfaces	Abbreviated Journal	Acs Appl Mater Inter
	Volume	7	Issue	7	Pages	19659-19665
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Fluorinated graphene is one of the most important derivatives of graphene and has been found to have great potential in optoelectronic and photonic nanodevices. However, the stability of F atoms on fluorinated graphene under different conditions, which is essential to maintain the desired properties of fluorinated graphene, is still unclear. In this work, we investigate the diffusion of F atoms on pristine graphene, graphene with defects, and at graphene/fluorographene interfaces by using density functional theory calculations. We find that an isolated F atom diffuses easily on graphene, but those F atoms can be localized by inducing vacancies or absorbates in graphene and by creating graphene/fluorographene interfaces, which would strengthen the binding energy of F atoms on graphene and increase the diffusion energy barrier of F atoms remarkably.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000361252400018	Publication Date	2015-08-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1944-8244	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.504	Times cited	35	Open Access
	Notes	; We acknowledge the financial supports from the Chancellor's Research Fellowship Program of the University of Technology Sydney, the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish Government. This research was also supported by the National Computational Infrastructure (NCI) through the merit allocation scheme and used the NCI resources and facilities in Canberra, Australia. ;			Approved	Most recent IF: 7.504; 2015 IF: 6.723
	Call Number	UA @ lucian @ c:irua:128703			Serial	4177
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	Author	Gogoi, A.; Neyts, E.C.; Milošević, M.V.; Peeters, F.M.
	Title	Arresting aqueous swelling of layered graphene-oxide membranes with H₃O⁺ and OH^- ions			Type	A1 Journal article
	Year	2022	Publication	ACS applied materials and interfaces	Abbreviated Journal	Acs Appl Mater Inter
	Volume	14	Issue	30	Pages	34946-34954
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Over the past decade, graphene oxide (GO) has emerged as a promising membrane material with superior separation performance and intriguing mechanical/chemical stability. However, its practical implementation remains very challenging primarily because of its undesirable swelling in an aqueous environment. Here, we demonstrated that dissociation of water molecules into H3O+ and OH- ions inside the interlayer gallery of a layered GO membrane can strongly affect its stability and performance. We reveal that H3O+ and OH- ions form clusters inside the GO laminates that impede the permeance of water and salt ions through the membrane. Dynamics of those clusters is sensitive to an external ac electric field, which can be used to tailor the membrane performance. The presence of H3O+ and OH- ions also leads to increased stability of the hydrogen bond (H-bond) network among the water molecules and the GO layers, which further reduces water permeance through the membrane, while crucially imparting stability to the layered GO membrane against undesirable swelling. KEYWORDS: layered graphene-oxide membrane, aqueous stability, H3O+ and OH- ions, external electric field, molecular dynamics
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000835946500001	Publication Date	2022-07-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1944-8244	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.5	Times cited	9	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 9.5
	Call Number	UA @ admin @ c:irua:189467			Serial	7127
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	Author	Andelkovic, M.; Milovanović, S.P.; Covaci, L.; Peeters, F.M.
	Title	Double moiré with a twist : supermoiré in encapsulated graphene			Type	A1 Journal article
	Year	2020	Publication	Nano Letters	Abbreviated Journal	Nano Lett
	Volume	20	Issue	2	Pages	979
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	A periodic spatial modulation, as created by a moire pattern, has been extensively studied with the view to engineer and tune the properties of graphene. Graphene encapsulated by hexagonal boron nitride (hBN) when slightly misaligned with the top and bottom hBN layers experiences two interfering moire patterns, resulting in a so-called supermoire (SM). This leads to a lattice and electronic spectrum reconstruction. A geometrical construction of the nonrelaxed SM patterns allows us to indicate qualitatively the induced changes in the electronic properties and to locate the SM features in the density of states and in the conductivity. To emphasize the effect of lattice relaxation, we report band gaps at all Dirac-like points in the hole doped part of the reconstructed spectrum, which are expected to be enhanced when including interaction effects. Our result is able to distinguish effects due to lattice relaxation and due to the interfering SM and provides a clear picture on the origin of recently experimentally observed effects in such trilayer heterostuctures.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000514255400021	Publication Date	2020-01-21
	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	48	Open Access	OpenAccess
	Notes	; This work was funded by FLAGERA project TRANS2DTMD and the Flemish Science Foundation (FWO-Vl) through a postdoc fellowship for S.P.M. The authors acknowledge useful discussions with W. Zihao and K. Novoselov. ;			Approved	Most recent IF: 10.8; 2020 IF: 12.712
	Call Number	UA @ admin @ c:irua:168685			Serial	6490
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	Author	Sreepal, V.; Yagmurcukardes, M.; Vasu, K.S.; Kelly, D.J.; Taylor, S.F.R.; Kravets, V.G.; Kudrynskyi, Z.; Kovalyuk, Z.D.; Patane, A.; Grigorenko, A.N.; Haigh, S.J.; Hardacre, C.; Eaves, L.; Sahin, H.; Geim, A.K.; Peeters, F.M.; Nair, R.R.
	Title	Two-dimensional covalent crystals by chemical conversion of thin van der Waals materials			Type	A1 Journal article
	Year	2019	Publication	Nano letters	Abbreviated Journal	Nano Lett
	Volume	19	Issue	9	Pages	6475-6481
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Most of the studied two-dimensional (2D) materials have been obtained by exfoliation of van der Waals crystals. Recently, there has been growing interest in fabricating synthetic 2D crystals which have no layered bulk analogues. These efforts have been focused mainly on the surface growth of molecules in high vacuum. Here, we report an approach to making 2D crystals of covalent solids by chemical conversion of van der Waals layers. As an example, we used 2D indium selenide (InSe) obtained by exfoliation and converted it by direct fluorination into indium fluoride (InF3), which has a nonlayered, rhombohedral structure and therefore cannot possibly be obtained by exfoliation. The conversion of InSe into InF3 is found to be feasible for thicknesses down to three layers of InSe, and the obtained stable InF3 layers are doped with selenium. We study this new 2D material by optical, electron transport, and Raman measurements and show that it is a semiconductor with a direct bandgap of 2.2 eV, exhibiting high optical transparency across the visible and infrared spectral ranges. We also demonstrate the scalability of our approach by chemical conversion of large-area, thin InSe laminates obtained by liquid exfoliation, into InF3 films. The concept of chemical conversion of cleavable thin van der Waals crystals into covalently bonded noncleavable ones opens exciting prospects for synthesizing a wide variety of novel atomically thin covalent crystals.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000486361900083	Publication Date	2019-08-20
	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	12.712	Times cited	32	Open Access
	Notes	; This work was supported by the Royal Society, the European Research Council (contract 679689 and EvoluTEM 715502), and Engineering and Physical Sciences Research Council, U.K. (EP/N013670/1), The authors acknowledge the use of the facilities at the Henry Royce Institute for Advanced Materials and associated support services. H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 117F095. M.Y. acknowledges the Flemish Science Foundation (FWO-Vl) for a postdoctoral fellowship. S.J.H. and D.J.K. acknowledge support from EPSRC (EP/P009050/1) and the NowNANO CDT. ;			Approved	Most recent IF: 12.712
	Call Number	UA @ admin @ c:irua:162818			Serial	5431
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	Author	Cai, J.; Griffin, E.; Guarochico-Moreira, V.; Barry, D.; Xin, B.; Huang, S.; Geim, A.K.; Peeters, F.M.; Lozada-Hidalgo, M.
	Title	Photoaccelerated water dissociation across one-atom-thick electrodes			Type	A1 Journal article
	Year	2022	Publication	Nano letters	Abbreviated Journal	Nano Lett
	Volume	22	Issue	23	Pages	9566-9570
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Recent experiments demonstrated that interfacial water dissociation (H2O ⇆ H+ + OH-) could be accelerated exponentially by an electric field applied to graphene electrodes, a phenomenon related to the Wien effect. Here we report an order-of-magnitude acceleration of the interfacial water dissociation reaction under visible-light illumination. This process is accompanied by spatial separation of protons and hydroxide ions across one-atom-thick graphene and enhanced by strong interfacial electric fields. The found photoeffect is attributed to the combination of graphene's perfect selectivity with respect to protons, which prevents proton-hydroxide recombination, and to proton transport acceleration by the Wien effect, which occurs in synchrony with the water dissociation reaction. Our findings provide fundamental insights into ion dynamics near atomically thin proton-selective interfaces and suggest that strong interfacial fields can enhance and tune very fast ionic processes, which is of relevance for applications in photocatalysis and designing reconfigurable materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000892112200001	Publication Date	2022-11-30
	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	3	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 10.8
	Call Number	UA @ admin @ c:irua:192759			Serial	7330
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	Author	Achari, A.; Bekaert, J.; Sreepal, V.; Orekhov, A.; Kumaravadivel, P.; Kim, M.; Gauquelin, N.; Pillai, P.B.; Verbeeck, J.; Peeters, F.M.; Geim, A.K.; Milošević, M.V.; Nair, R.R.
	Title	Alternating superconducting and charge density wave monolayers within bulk 6R-TaS₂			Type	A1 Journal article
	Year	2022	Publication	Nano letters	Abbreviated Journal	Nano Lett
	Volume	22	Issue	15	Pages	6268-6275
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	Van der Waals (vdW) heterostructures continue to attract intense interest as a route of designing materials with novel properties that cannot be found in nature. Unfortunately, this approach is currently limited to only a few layers that can be stacked on top of each other. Here, we report a bulk vdW material consisting of superconducting 1H TaS2 monolayers interlayered with 1T TaS2 monolayers displaying charge density waves (CDW). This bulk vdW heterostructure is created by phase transition of 1T-TaS2 to 6R at 800 degrees C in an inert atmosphere. Its superconducting transition (T-c) is found at 2.6 K, exceeding the T-c of the bulk 2H phase. Using first-principles calculations, we argue that the coexistence of superconductivity and CDW within 6R-TaS2 stems from amalgamation of the properties of adjacent 1H and 1T monolayers, where the former dominates the superconducting state and the latter the CDW behavior.
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	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000831832100001	Publication Date	2022-07-20
	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	12	Open Access	OpenAccess
	Notes	This work was supported by the Royal Society, the Leverhulme Trust (PLP-2018-220), the Engineering and Physical Sciences Research Council (EP/N005082/1), and European Research Council (contract 679689). The authors acknowledge the use of the facilities at the Henry Royce Institute and associated support services. J.B. is a postdoctoral fellow of Research Foundation-Flanders (FWO-Vlaanderen). Computational resources were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Governmentdepartment EWI. This work was also performed under a transnational access provision funded by the European Union under the Horizon 2020 programme within a contract for Integrating Activities for Advanced Communities No 823717 − ESTEEM3; esteem3reported; esteem3jra			Approved	Most recent IF: 10.8
	Call Number	UA @ admin @ c:irua:189495			Serial	7077
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	Author	Villarreal, R.; Lin, P.-C.; Faraji, F.; Hassani, N.; Bana, H.; Zarkua, Z.; Nair, M.N.; Tsai, H.-C.; Auge, M.; Junge, F.; Hofsaess, H.C.; De Gendt, S.; De Feyter, S.; Brems, S.; Ahlgren, E.H.; Neyts, E.C.; Covaci, L.; Peeters, F.M.; Neek-Amal, M.; Pereira, L.M.C.
	Title	Breakdown of universal scaling for nanometer-sized bubbles in graphene			Type	A1 Journal article
	Year	2021	Publication	Nano Letters	Abbreviated Journal	Nano Lett
	Volume	21	Issue	19	Pages	8103-8110
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We report the formation of nanobubbles on graphene with a radius of the order of 1 nm, using ultralow energy implantation of noble gas ions (He, Ne, Ar) into graphene grown on a Pt(111) surface. We show that the universal scaling of the aspect ratio, which has previously been established for larger bubbles, breaks down when the bubble radius approaches 1 nm, resulting in much larger aspect ratios. Moreover, we observe that the bubble stability and aspect ratio depend on the substrate onto which the graphene is grown (bubbles are stable for Pt but not for Cu) and trapped element. We interpret these dependencies in terms of the atomic compressibility of the noble gas as well as of the adhesion energies between graphene, the substrate, and trapped atoms.
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	Publisher		Place of Publication		Editor
	Language		Wos	000709549100026	Publication Date	2021-09-14
	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	12.712	Times cited	24	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 12.712
	Call Number	UA @ admin @ c:irua:184137			Serial	6857
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	Author	Javdani, Z.; Hassani, N.; Faraji, F.; Zhou, R.; Sun, C.; Radha, B.; Neyts, E.; Peeters, F.M.; Neek-Amal, M.
	Title	Clogging and unclogging of hydrocarbon-contaminated nanochannels			Type	A1 Journal article
	Year	2022	Publication	The journal of physical chemistry letters	Abbreviated Journal	J Phys Chem Lett
	Volume	13	Issue	49	Pages	11454-11463
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The recent advantages of the fabrication of artificial nanochannels enabled new research on the molecular transport, permeance, and selectivity of various gases and molecules. However, the physisorption/chemisorption of the unwanted molecules (usually hydrocarbons) inside nanochannels results in the alteration of the functionality of the nanochannels. We investigated contamination due to hydrocarbon molecules, nanochannels made of graphene, hexagonal boron nitride, BC2N, and molybdenum disulfide using molecular dynamics simulations. We found that for a certain size of nanochannel (i.e., h = 0.7 nm), as a result of the anomalous hydrophilic nature of nanochannels made of graphene, the hydrocarbons are fully adsorbed in the nanochannel, giving rise to full uptake. An increasing temperature plays an important role in unclogging, while pressure does not have a significant role. The results of our pioneering work contribute to a better understanding and highlight the important factors in alleviating the contamination and unclogging of nanochannels, which are in good agreement with the results of recent experiments.
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	Publisher		Place of Publication		Editor
	Language		Wos	000893147700001	Publication Date	2022-12-05
	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
	Call Number	UA @ admin @ c:irua:192815			Serial	7263
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	Author	Bafekry, A.; Shayesteh, S.F.; Peeters, F.M.
	Title	C3N Monolayer: Exploring the Emerging of Novel Electronic and Magnetic Properties with Adatom Adsorption, Functionalizations, Electric Field, Charging, and Strain			Type	A1 Journal article
	Year	2019	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	123	Issue	19	Pages	12485-12499
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Two-dimensional polyaniline with structural unit C3N is an indirect semiconductor with 0.4 eV band gap, which has attracted a lot of interest because of its unusual electronic, optoelectronic, thermal, and mechanical properties useful for various applications. Adsorption of adatoms is an effective method to improve and tune the properties of C3N. Using first-principles calculations, we investigated the adsorption of adatoms, including H, O, S, F, Cl, B, C, Si, N, P, Al, Li, Na, K, Be, Mg, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn, on C3N. Depending on the adatom size and the number of valence electrons, they may induce metallic, half-metallic, semiconducting, and ferromagnetic-metallic behavior. In addition, we investigate the effects of an electrical field, charging, and strain on C3N and found how the electronic and magnetic properties are modified. Semi- and full hydrogenation are studied. From the mechanical and thermal stability of C3N monolayer, we found it to be a hard material that can withstand large strain. From our calculations, we gained novel insights into the properties of C3N demonstrating its unique electronic and magnetic properties that can be useful for semiconducting, nanosensor, and catalytic applications.
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	Publisher		Place of Publication		Editor
	Language		Wos	000468368800053	Publication Date	2019-04-24
	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	81	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FW0-V1). The authors thank Keyvan Nazifi from the Cluster Center of Faculty of Science, Guilan University, for his help. They acknowledge OpenMX team for OpenMX code. ;			Approved	Most recent IF: 4.536
	Call Number	UA @ admin @ c:irua:160323			Serial	5196
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	Author	Badalov, S.V.; Yagmurcukardes, M.; Peeters, F.M.; Sahin, H.
	Title	Enhanced stability of single-layer w-Gallenene through hydrogenation			Type	A1 Journal article
	Year	2018	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	122	Issue	49	Pages	28302-28309
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Using density functional theory based first-principles calculations, the effect of surface hydrogenation on the structural, dynamical, electronic, and mechanical properties of monolayer washboard-gallenene (w-gallenene) is investigated. It is found that the dynamically stabilized strained monolayer of w-gallenene has a metallic nonmagnetic ground state. Both one-sided and two-sided hydrogenations of w-gallenene suppress its dynamical instability even when unstrained. Unlike one-sided hydrogenated monolayer w-gallenene (os-w-gallenene), two-sided hydrogenated monolayer w-gallenene (ts-w-gallenene) possesses the same crystal structure as w-gallenene. Electronic band structure calculations reveal that monolayers of hydrogenated derivatives of w-gallenene exhibit also metallic nonmagnetic ground state. Moreover, the linear-elastic constants, in-plane stiffness and Poisson ratio, are enhanced by hydrogenation, which is opposite to the behavior of other hydrogenated monolayer crystals. Furthermore, monolayer w-gallenene and ts-w-gallenene remain dynamically stable up to relatively higher biaxial strains as compared to borophene. With its enhanced dynamical stability, robust metallic character, and enhanced linear-elastic properties, hydrogenated monolayer w-gallenene is a potential candidate for nanodevice applications as a two-dimensional flexible metal.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000453488300053	Publication Date	2018-11-12
	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	20	Open Access
	Notes	; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges support from Turkish Academy of Sciences under the GEBIP program. This work was supported by FLAG-ERA project TRANS-2D-TMD. This work is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ;			Approved	Most recent IF: 4.536
	Call Number	UA @ admin @ c:irua:156229			Serial	5210
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