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	Author	Lavor, I.R.; Chaves, A.; Peeters, F.M.; Van Duppen, B.
	Title	Tunable coupling of terahertz Dirac plasmons and phonons in transition metal dichalcogenide-based van der Waals heterostructures			Type	A1 Journal article
	Year	2021	Publication	2d Materials	Abbreviated Journal	2D Mater
	Volume		Issue		Pages	015018
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Dirac plasmons in graphene hybridize with phonons of transition metal dichalcogenides (TMDs) when the materials are combined in so-called van der Waals heterostructures (vdWh), thus forming surface plasmon-phonon polaritons (SPPPs). The extend to which these modes are coupled depends on the TMD composition and structure, but also on the plasmons' properties. By performing realistic simulations that account for the contribution of each layer of the vdWh separately, we calculate how the strength of plasmon-phonon coupling depends on the number and composition of TMD layers, on the graphene Fermi energy and the specific phonon mode. From this, we present a semiclassical theory that is capable of capturing all relevant characteristics of the SPPPs. We find that it is possible to realize both strong and ultra-strong coupling regimes by tuning graphene's Fermi energy and changing TMD layer number.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000722020100001	Publication Date	2021-11-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2053-1583	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	6.937	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 6.937
	Call Number	UA @ admin @ c:irua:183053			Serial	7036
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	Author	Chaves, A.; Covaci, L.; Peeters, F.M.; Milošević, M.V.
	Title	Topologically protected moiré exciton at a twist-boundary in a van der Waals heterostructure			Type	A1 Journal article
	Year	2022	Publication	2D materials	Abbreviated Journal	2D Mater
	Volume	9	Issue	2	Pages	025012
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	A twin boundary in one of the layers of a twisted van der Waals heterostructure separates regions with near opposite inter-layer twist angles. In a MoS<sub>2</sub>/WSe<sub>2</sub>bilayer, the regions with<inline-formula><tex-math><?CDATA $Rh^h$?></tex-math><math overflow=“scroll”><msubsup><mi>R</mi><mi>h</mi><mi>h</mi></msubsup></math><inline-graphic href=“tdmac529dieqn1.gif” type=“simple” /></inline-formula>and<inline-formula><tex-math><?CDATA $Rh^X$?></tex-math><math overflow=“scroll”><msubsup><mi>R</mi><mi>h</mi><mi>X</mi></msubsup></math><inline-graphic href=“tdmac529dieqn2.gif” type=“simple” /></inline-formula>stacking registry that defined the sub-lattices of the moiré honeycomb pattern would be mirror-reflected across such a twist boundary. In that case, we demonstrate that topologically protected chiral moiré exciton states are confined at the twist boundary. These are one-dimensional and uni-directional excitons with opposite velocities for excitons composed by electronic states with opposite valley/spin character, enabling intrinsic, guided, and far reaching valley-polarized exciton currents.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000760518100001	Publication Date	2022-04-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2053-1583	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.5	Times cited		Open Access	OpenAccess
	Notes	Fonds Wetenschappelijk Onderzoek; Conselho Nacional de Desenvolvimento Científico e Tecnológico, PQ ;			Approved	Most recent IF: 5.5
	Call Number	CMT @ cmt @c:irua:187124			Serial	7046
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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.
	Address
	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	8	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	Zhang, H.Y.; Xiao, Y.M.; N. Li, Q.; Ding, L.; Van Duppen, B.; Xu, W.; Peeters, F.M.
	Title	Anisotropic and tunable optical conductivity of a two-dimensional semi-Dirac system in the presence of elliptically polarized radiation			Type	A1 Journal article
	Year	2022	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	105	Issue	11	Pages	115423-115429
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We investigate the effect of ellipticity ratio of the polarized radiation field on optoelectronic properties of a two-dimensional (2D) semi-Dirac (SD) system. The optical conductivity is calculated within the energy balance equation approach derived from the semiclassical Boltzmann equation. We find that there exists the anisotropic optical absorption induced via both the intra-and interband electronic transition channels in the perpendicular xx and yy directions. Furthermore, we examine the effects of the ellipticity ratio, the temperature, the carrier density, and the band-gap parameter on the optical conductivity of the 2D SD system placed in transverse and vertical directions, respectively. It is shown that the ellipticity ratio, temperature, carrier density, and band-gap parameter can play the important roles in tuning the strength, peak position, and shape of the optical conductivity spectrum. The results obtained from this study indicate that the 2D SD system can be a promising anisotropic and tunable optical and optoelectronic material for applications in innovative 2D optical and optoelectronic devices, which are active in the infrared and terahertz bandwidths.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000802810700002	Publication Date	2022-03-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited	1	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.7
	Call Number	UA @ admin @ c:irua:188660			Serial	7125
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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	1	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 9.5
	Call Number	UA @ admin @ c:irua:189467			Serial	7127
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	Author	Shafiei, M.; Fazileh, F.; Peeters, F.M.; Milošević, M.V.
	Title	Axion insulator states in a topological insulator proximitized to magnetic insulators : a tight-binding characterization			Type	A1 Journal article
	Year	2022	Publication	Physical review materials	Abbreviated Journal
	Volume	6	Issue	7	Pages	074205-74208
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The recent discovery of axion states in materials such as antiferromagnetic topological insulators has boosted investigations of the magnetoelectric response in topological insulators and their promise towards realizing dissipationless topological electronics. In this paper, we develop a tight-binding methodology to explore the emergence of axion states in Bi2Se3 in proximity to magnetic insulators on the top and bottom surfaces. The topological protection of the surface states is lifted by a time-reversal-breaking perturbation due to the proximity of a magnetic insulator, and a gap is opened on the surfaces, giving rise to half-quantized Hall conductance and a zero Hall plateau-evidencing an axion insulator state. We developed a real-space tight-binding Hamiltonian for Bi2Se3 using first-principles data. Transport properties of the system were obtained within the Landauer-Buttiker formalism, and we discuss the creation of axion states through Hall conductance and a zero Hall plateau at the surfaces, as a function of proximitized magnetization and corresponding potentials at the surfaces, as well as the thickness of the topological insulator.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000832387000006	Publication Date	2022-07-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.4	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.4
	Call Number	UA @ admin @ c:irua:189498			Serial	7130
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	Author	Faraji, F.; Neek-Amal, M.; Neyts, E.C.; Peeters, F.M.
	Title	Indentation of graphene nano-bubbles			Type	A1 Journal article
	Year	2022	Publication	Nanoscale	Abbreviated Journal	Nanoscale
	Volume	14	Issue	15	Pages	5876-5883
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Molecular dynamics simulations are used to investigate the effect of an AFM tip when indenting graphene nano bubbles filled by a noble gas (i.e. He, Ne and Ar) up to the breaking point. The failure points resemble those of viral shells as described by the Foppl-von Karman (FvK) dimensionless number defined in the context of elasticity theory of thin shells. At room temperature, He gas inside the bubbles is found to be in the liquid state while Ne and Ar atoms are in the solid state although the pressure inside the nano bubble is below the melting pressure of the bulk. The trapped gases are under higher hydrostatic pressure at low temperatures than at room temperature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000776763000001	Publication Date	2022-03-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2040-3364; 2040-3372	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.7	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 6.7
	Call Number	UA @ admin @ c:irua:187924			Serial	7171
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	Author	Mirzakhani, M.; da Costa, D.R.; Peeters, F.M.
	Title	Isolated and hybrid bilayer graphene quantum rings			Type	A1 Journal article
	Year	2022	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	105	Issue	11	Pages	115430-11
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using the continuum model, we investigate the electronic properties of two types of bilayer graphene (BLG) quantum ring (QR) geometries: (i) An isolated BLG QR and (ii) a monolayer graphene (MLG) with a QR put on top of an infinite graphene sheet (hybrid BLG QR). Solving the Dirac-Weyl equation in the presence of a perpendicular magnetic field and applying the infinite mass boundary condition at the ring boundaries, we obtain analytical results for the energy levels and corresponding wave spinors for both structures. In the case of isolated BLG QR, we observe a sizable and magnetically tunable band gap which agrees with the tight-binding transport simulations. Our analytical results also show the intervalley symmetry EeK (m) = ???EK??? h (m) between the electron (e) and the hole (h) states (m is the angular momentum quantum number) for the energy spectrum of the isolated BLG QR. The presence of interface boundary in a hybrid BLG QR modifies drastically the energy levels as compared with that of an isolated BLG QR. Its energy levels are tunable from MLG dot to isolated BLG QR and to MLG Landau energy levels as the magnetic field is varied. Our predictions can be verified experimentally using different techniques such as by magnetotransport measurements.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000801209300006	Publication Date	2022-03-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.7
	Call Number	UA @ admin @ c:irua:188703			Serial	7175
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	Author	Cunha, S.M.; da Costa, D.R.; Pereira, J.M., Jr.; Costa Filho, R.N.; Van Duppen, B.; Peeters, F.M.
	Title	Tunneling properties in α-T₃ lattices : effects of symmetry-breaking terms			Type	A1 Journal article
	Year	2022	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	105	Issue	16	Pages	165402-165414
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The alpha-T3 lattice model interpolates a honeycomb (graphene-like) lattice and a T3 (also known as dice) lattice via the parameter alpha. These lattices are made up of three atoms per unit cell. This gives rise to an additional dispersionless flat band touching the conduction and valence bands. Electrons in this model are analogous to Dirac fermions with an enlarged pseudospin, which provides unusual tunneling features like omnidirectional Klein tunneling, also called super-Klein tunneling (SKT). However, it is unknown how small deviations in the equivalence between the atomic sites, i.e., variations in the alpha parameter, and the number of tunnel barriers changes the transmission properties. Moreover, it is interesting to learn how tunneling occurs through regions where the energy spectrum changes from linear with a middle flat band to a hyperbolic dispersion. In this paper we investigate these properties, its dependence on the number of square barriers and the alpha parameter for either gapped and gapless cases. Furthermore, we compare these results to the case where electrons tunnel from a region with linear dispersion to a region with a bandgap. In the latter case, contrary to tunneling through a potential barrier, the SKT is no longer observed. Finally, we find specific cases where transmission is allowed due to a symmetry breaking of sublattice equivalence.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000805195200001	Publication Date	2022-04-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.7
	Call Number	UA @ admin @ c:irua:188614			Serial	7222
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	Author	Yu, Y.; Xie, X.; Liu, X.; Li, J.; Peeters, F.M.; Li, L.
	Title	Two-dimensional semimetal states in transition metal trichlorides : a first-principles study			Type	A1 Journal article
	Year	2022	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	121	Issue	11	Pages	112405-112407
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The two-dimensional (2D) transition metal trihalide (TMX3, X = Cl, Br, I) family has attracted considerable attention in recent years due to the realization of CrCl3, CrBr3, and CrI3 monolayers. Up to now, the main focus of the theoretically predicted TMX3 monolayers has been on the Chern insulator states, which can realize the quantum anomalous Hall effect. Here, using first-principles calculations, we theoretically demonstrate that the stable OsCl3 monolayer has a ferromagnetic ground state and a spin-polarized Dirac point without spin-orbit coupling (SOC), which disappears in the band structure of a Janus OsBr1.5Cl1.5 monolayer. We find that OsCl3 exhibits in-plane magnetization when SOC is included. By manipulating the magnetization direction along the C-2 symmetry axis of the OsCl3 structure, a gapless half-Dirac semimetal state with SOC can be achieved, which is different from the gapped Chern insulator state. Both semimetal states of OsCl3 monolayer without and with SOC exhibit a linear half-Dirac point (twofold degenerate) with high Fermi velocities. The achievement of the 2D semimetal state with SOC is expected to be found in other TMX3 monolayers, and we confirm it in a TiCl3 monolayer. This provides a different perspective to study the band structure with SOC of the 2D TMX3 family.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000863219400003	Publication Date	2022-09-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951; 1077-3118	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	4	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4
	Call Number	UA @ admin @ c:irua:191541			Serial	7223
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	Author	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	3	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 16.6
	Call Number	UA @ admin @ c:irua:191575			Serial	7228
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	Author	Jiang, J.; Milošević, M.V.; Wang, Y.-L.; Xiao, Z.-L.; Peeters, F.M.; Chen, Q.-H.
	Title	Field-free superconducting diode in a magnetically nanostructured superconductor			Type	A1 Journal article
	Year	2022	Publication	Physical review applied	Abbreviated Journal	Phys Rev Appl
	Volume	18	Issue	3	Pages	034064-34069
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	A strong superconducting diode effect (SDE) is revealed in a thin superconducting film periodically nanostructured with magnetic dots. The SDE is caused by the current-activated dissipation mitigated by vortex-antivortex pairs (VAPs), which periodically nucleate under the dots, move and annihilate in the superconductor-eventually driving the system to the high-resistive state. Inversing the polarity of the applied current destimulates the nucleation of VAPs, the system remains superconducting up to far larger currents, leading to the pronounced diodic response. Our dissipative Ginzburg-Landau simulations detail the involved processes, and provide reliable geometric and parametric ranges for the experimental realiza-tion of such a nonvolatile superconducting diode, which operates in the absence of any applied magnetic field while being fluxonic by design.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000870234200001	Publication Date	2022-09-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2331-7019	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.6	Times cited	2	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.6
	Call Number	UA @ admin @ c:irua:191539			Serial	7307
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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	10	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 16.6
	Call Number	UA @ admin @ c:irua:194402			Serial	7308
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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		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 10.8
	Call Number	UA @ admin @ c:irua:192759			Serial	7330
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	Author	Miranda, L.P.; da Costa, D.R.; Peeters, F.M.; Costa Filho, R.N.
	Title	Vacancy clustering effect on the electronic and transport properties of bilayer graphene nanoribbons			Type	A1 Journal article
	Year	2023	Publication	Nanotechnology	Abbreviated Journal
	Volume	34	Issue	5	Pages	055706-55710
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Experimental realizations of two-dimensional materials are hardly free of structural defects such as e.g. vacancies, which, in turn, modify drastically its pristine physical defect-free properties. In this work, we explore effects due to point defect clustering on the electronic and transport properties of bilayer graphene nanoribbons, for AA and AB stacking and zigzag and armchair boundaries, by means of the tight-binding approach and scattering matrix formalism. Evident vacancy concentration signatures exhibiting a maximum amplitude and an universality regardless of the system size, stacking and boundary types, in the density of states around the zero-energy level are observed. Our results are explained via the coalescence analysis of the strong sizeable vacancy clustering effect in the system and the breaking of the inversion symmetry at high vacancy densities, demonstrating a similar density of states for two equivalent degrees of concentration disorder, below and above the maximum value.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000886630000001	Publication Date	2022-11-02
	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	3.5	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.5; 2023 IF: 3.44
	Call Number	UA @ admin @ c:irua:192030			Serial	7350
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	Author	Cheng, X.; Xu, W.; Wen, H.; Zhang, J.; Zhang, H.; Li, H.; Peeters, F.M.; Chen, Q.
	Title	Electronic properties of 2H-stacking bilayer MoS₂ measured by terahertz time-domain spectroscopy			Type	A1 Journal article
	Year	2023	Publication	Frontiers of physics	Abbreviated Journal
	Volume	18	Issue	5	Pages	53303-53311
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Bilayer (BL) molybdenum disulfide (MoS2) is one of the most important electronic structures not only in valleytronics but also in realizing twistronic systems on the basis of the topological mosaics in moire superlattices. In this work, BL MoS2 on sapphire substrate with 2H-stacking structure is fabricated. We apply the terahertz (THz) time-domain spectroscopy (TDS) for examining the basic optoelectronic properties of this kind of BL MoS2. The optical conductivity of BL MoS2 is obtained in temperature regime from 80 K to 280 K. Through fitting the experimental data with the theoretical formula, the key sample parameters of BL MoS2 can be determined, such as the electron density, the electronic relaxation time and the electronic localization factor. The temperature dependence of these parameters is examined and analyzed. We find that, similar to monolayer (ML) MoS2, BL MoS2 with 2H-stacking can respond strongly to THz radiation field and show semiconductor-like optoelectronic features. The theoretical calculations using density functional theory (DFT) can help us to further understand why the THz optoelectronic properties of BL MoS2 differ from those observed for ML MoS2. The results obtained from this study indicate that the THz TDS can be applied suitably to study the optoelectronic properties of BL MoS2 based twistronic systems for novel applications as optical and optoelectronic materials and devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000991955300002	Publication Date	2023-05-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2095-0462; 2095-0470	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.5	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 7.5; 2023 IF: 2.579
	Call Number	UA @ admin @ c:irua:197398			Serial	8818
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	Author	Shafiei, M.; Fazileh, F.; Peeters, F.M.; Milošević, M.V.
	Title	High Chern number in strained thin films of dilute magnetic topological insulators			Type	A1 Journal article
	Year	2023	Publication	Physical review B	Abbreviated Journal
	Volume	107	Issue	19	Pages	195119-6
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The quantum anomalous Hall effect was first observed experimentally by doping the Bi2Se3 materials family with chromium, where 5% doping induces an exchange field of around 0.1 eV. In ultrathin films, a topological phase transition from a normal insulator to a Chern insulator can be induced with an exchange field proportional to the hybridization gap. Subsequent transitions to states with higher Chern numbers require an exchange field larger than the (bulk) band gap, but are prohibited in practice by the detrimental effects of higher doping levels. Here, we show that threshold doping for these phase transitions in thin films is controllable by strain. As a consequence, higher Chern states can be reached with experimentally feasible doping, sufficiently dilute for the topological insulator to remain structurally stable. Such a facilitated realization of higher Chern insulators opens prospects for multichannel quantum computing, higher-capacity circuit interconnects, and energy-efficient electronic devices at elevated temperatures.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000995111000003	Publication Date	2023-05-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.7	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.7; 2023 IF: 3.836
	Call Number	UA @ admin @ c:irua:197295			Serial	8820
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	Author	Ahmadkhani, S.; Alihosseini, M.; Ghasemi, S.; Ahmadabadi, I.; Hassani, N.; Peeters, F.M.; Neek-Amal, M.
	Title	Multiband flattening and linear Dirac band structure in graphene with impurities			Type	A1 Journal article
	Year	2023	Publication	Physical review B	Abbreviated Journal
	Volume	107	Issue	7	Pages	075401-75408
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Flat bands in the energy spectrum have attracted a lot of attention in recent years because of their unique properties and promising applications. Special arrangement of impurities on monolayer graphene are proposed to generate multiflat bands in the electronic band structure. In addition to the single midgap states in the spectrum of graphene with low hydrogen density, we found closely spaced bands around the Fermi level with increasing impurity density, which are similar to discrete lines in the spectrum of quantum dots, as well as the unusual Landau-level energy spectrum of graphene in the presence of a strong magnetic field. The presence of flat bands crucially depends on whether or not there are odd or even electrons of H(F) atoms bound to graphene. Interestingly, we found that a fully hydrogenated (fluoridated) of a hexagon of graphene sheet with six hydrogen (fluorine) atoms sitting on top and bottom in consecutive order exhibits Dirac cones in the electronic band structure with a 20% smaller Fermi velocity as compared to the pristine graphene. Functionalizing graphene introduces various C-C bond lengths resulting in nonuniform strains. Such a nonuniform strain may induce a giant pseudomagnetic field in the system, resulting in quantum Hall effect.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000994364500006	Publication Date	2023-02-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.7	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.7; 2023 IF: 3.836
	Call Number	UA @ admin @ c:irua:197431			Serial	8822
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	Author	Li, L.L.; Gillen, R.; Palummo, M.; Milošević, M.V.; Peeters, F.M.
	Title	Strain tunable interlayer and intralayer excitons in vertically stacked MoSe₂/WSe₂ heterobilayers			Type	A1 Journal article
	Year	2023	Publication	Applied physics letters	Abbreviated Journal
	Volume	123	Issue	3	Pages	033102-33106
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Recently, interlayer and intralayer excitons in transition metal dichalcogenide heterobilayers have been studied both experimentally and theoretically. In spite of a growing interest, these layer-resolved excitons in the presence of external stimuli, such as strain, remain not fully understood. Here, using density-functional theory calculations with many-body effects, we explore the excitonic properties of vertically stacked MoSe2/WSe2 heterobilayer in the presence of in-plane biaxial strain of up to 5%. We calculate the strain dependence of exciton absorption spectrum, oscillator strength, wave function, and binding energy by solving the Bethe-Salpeter equation on top of the standard GW approach. We identify the interlayer and intralayer excitons by analyzing their electron-hole weights and spatial wave functions. We show that with the increase in strain magnitude, the absorption spectrum of the interlayer and intralayer excitons is red-shifted and re-ordered, and the binding energies of these layer-resolved excitons decrease monotonically and almost linearly. We derive the sensitivity of exciton binding energy to the applied strain and find that the intralayer excitons are more sensitive to strain than the interlayer excitons. For instance, a sensitivity of -7.9 meV/% is derived for the intra-MoSe2-layer excitons, which is followed by -7.4 meV/% for the intra-WSe2-layer excitons, and by -4.2 meV/% for the interlayer excitons. Our results indicate that interlayer and intralayer excitons in vertically stacked MoSe2/WSe2 heterobilayer are efficiently tunable by in-plane biaxial strain.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001033604700003	Publication Date	2023-07-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951; 1077-3118	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4; 2023 IF: 3.411
	Call Number	UA @ admin @ c:irua:198382			Serial	8823
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