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	Author	Yagmurcukardes, M.; Mogulkoc, Y.; Akgenc, B.; Mogulkoc, A.; Peeters, F.M.
	Title	Prediction of monoclinic single-layer Janus Ga₂ Te X (X = S and Se) : strong in-plane anisotropy			Type	A1 Journal article
	Year	2021	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	104	Issue	4	Pages	045425
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	By using density functional theory (DFT) based first-principles calculations, electronic, vibrational, piezo-electric, and optical properties of monoclinic Janus single-layer Ga2TeX (X = S or Se) are investigated. The dynamical, mechanical, and thermal stability of the proposed Janus single layers are verified by means of phonon bands, stiffness tensor, and quantum molecular dynamics simulations. The calculated vibrational spectrum reveals the either pure or coupled optical phonon branches arising from Ga-Te and Ga-X atoms. In addition to the in-plane anisotropy, single-layer Janus Ga2TeX exhibits additional out-of-plane asymmetry, which leads to important consequences for its electronic and optical properties. Electronic band dispersions indicate the direct band-gap semiconducting nature of the constructed Janus structures with energy band gaps falling into visible spectrum. Moreover, while orientation-dependent linear-elastic properties of Janus single layers indicate their strong anisotropy, the calculated in-plane stiffness values reveal the ultrasoft nature of the structures. In addition, predicted piezoelectric coefficients show that while there is a strong in-plane anisotropy between piezoelectric constants along armchair (AC) and zigzag (ZZ) directions, there exists a tiny polarization along the out-of-plane direction as a result of the formation of Janus structure. The optical response to electromagnetic radiation has been also analyzed through density functional theory by considering the independent-particle approximation. Finally, the optical spectra of Janus Ga2TeX structures is investigated and it showed a shift from the ultraviolet region to the visible region. The fact that the spectrum is between these regions will allow it to be used in solar energy and many nanoelectronics applications. The predicted monoclinic single-layer Janus Ga2TeX are relevant for promising applications in optoelectronics, optical dichroism, and anisotropic nanoelasticity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000678811100007	Publication Date	2021-07-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	3	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.836
	Call Number	UA @ admin @ c:irua:180404			Serial	7013
Permanent link to this record



	Author	Chaney, G.; Cakir, D.; Peeters, F.M.; Ataca, C.
	Title	Stability of adsorption of Mg and Na on sulfur-functionalized MXenes			Type	A1 Journal article
	Year	2021	Publication	Physical Chemistry Chemical Physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	23	Issue	44	Pages	25424-25433
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Two-dimensional materials composed of transition metal carbides and nitrides (MXenes) are poised to revolutionize energy conversion and storage. In this work, we used density functional theory (DFT) to investigate the adsorption of Mg and Na adatoms on five M2CS2 monolayers (where M = Mo, Nb, Ti, V, and Zr) for battery applications. We assessed the stability of the adatom (i.e. Na and Mg)-monolayer systems by calculating adsorption and formation energies, as well as voltages as a function of surface coverage. For instance, we found that Mo2CS2 cannot support a full layer of Na nor even a single Mg atom. Na and Mg exhibit the strongest binding on Zr2CS2, followed by Ti2CS2, Nb2CS2 and V2CS2. Using the nudged elastic band method (NEB), we computed promising diffusion barriers for both dilute and nearly full ion surface coverage cases. In the dilute ion adsorption case, a single Mg and Na atom on Ti2CS2 experience similar to 0.47 eV and similar to 0.10 eV diffusion barriers between the lowest energy sites, respectively. For a nearly full surface coverage, a Na ion moving on Ti2CS2 experiences a similar to 0.33 eV energy barrier, implying a concentration-dependent diffusion barrier. Our molecular dynamics results indicate that the three (one) layers (layer) of the Mg (Na) ion on both surfaces of Ti2CS2 remain stable at T = 300 K. While, according to voltage calculations, Zr2CS2 can store Na up to three atomic layers, our MD simulations predict that the outermost layers detach from the Zr2CS2 monolayer due to the weak interaction between Na ions and the monolayer. This suggests that MD simulations are essential to confirm the stability of an ion-electrode system – an insight that is mostly absent in previous studies.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000716024400001	Publication Date	2021-10-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	3	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:184075			Serial	7020
Permanent link to this record



	Author	Nazar, N.D.; Vazifehshenas, T.; Ebrahimi, M.R.; Peeters, F.M.
	Title	Strong anisotropic optical properties of 8-Pmmn borophene : a many-body perturbation study			Type	A1 Journal article
	Year	2021	Publication	Physical Chemistry Chemical Physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	23	Issue	30	Pages	16417-16422
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using first-principles many-body perturbation theory, we investigate the optical properties of 8-Pmmn borophene at two levels of approximations; the GW method considering only the electron-electron interaction and the GW in combination with the Bethe-Salpeter equation including electron-hole coupling. The band structure exhibits anisotropic Dirac cones with semimetallic character. The optical absorption spectra are obtained for different light polarizations and we predict strong optical absorbance anisotropy. The absorption peaks undergo a global redshift when the electron-hole interaction is taken into account due to the formation of bound excitons which have an anisotropic excitonic wave function.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000677722700001	Publication Date	2021-07-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	4.123	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:180385			Serial	7022
Permanent link to this record



	Author	Tao, Z.H.; Dong, H.M.; Milošević, M.V.; Peeters, F.M.; Van Duppen, B.
	Title	Tailoring dirac plasmons via anisotropic dielectric environment by design			Type	A1 Journal article
	Year	2021	Publication	Physical Review Applied	Abbreviated Journal	Phys Rev Appl
	Volume	16	Issue	5	Pages	054030
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Dirac plasmons in a two-dimensional (2D) crystal are strongly affected by the dielectric properties of the environment, due to interaction of their electric field lines with the surrounding medium. Using graphene as a 2D reservoir of free carriers, one can engineer a material configuration that provides an anisotropic environment to the plasmons. In this work, we discuss the physical properties of Dirac plasmons in graphene surrounded by an arbitrary anisotropic dielectric and exemplify how h-BN-based heterostructures can be designed to bear the required anisotropic characteristics. We calculate how dielec-tric anisotropy impacts the spatial propagation of the plasmons and find that an anisotropy-induced plasmon mode emerges, together with a damping pathway, that stem from the out-of-plane off-diagonal elements in the dielectric tensor. Furthermore, we find that one can create hyperbolic plasmons by inher-iting the dielectric hyperbolicity of the designed material environment. Strong control over plasmon propagation patterns can be realized in a similar manner. Finally, we show that in this way one can also control the polarization of the light-matter excitations that constitute the plasmon. Taken together, our results promote the design of the dielectric environment as an effective path to tailor the plasmonic response of graphene on the nanoscopic level.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000720372500002	Publication Date	2021-11-15
	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	4.808	Times cited	1	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 4.808
	Call Number	UA @ admin @ c:irua:184063			Serial	7028
Permanent link to this record



	Author	Chaves, A.; Peeters, F.M.
	Title	Tunable effective masses of magneto-excitons in two-dimensional materials			Type	A1 Journal article
	Year	2021	Publication	Solid State Communications	Abbreviated Journal	Solid State Commun
	Volume	334	Issue		Pages	114371
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Excitonic properties of Ge2H2 and Sn2H2, also known as Xanes, are investigated within the effective mass model. A perpendicularly applied magnetic field induces a negative shift on the exciton center-of-mass kinetic energy that is approximately quadratic with its momentum, thus pushing down the exciton dispersion curve and flattening it. This can be interpreted as an increase in the effective mass of the magneto-exciton, tunable by the field intensity. Our results show that in low effective mass two-dimensional semiconductors, such as Xanes, the applied magnetic field allows one to tune the magneto-exciton effective mass over a wide range of values.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000670329600003	Publication Date	2021-05-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0038-1098	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	1.554	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 1.554
	Call Number	UA @ admin @ c:irua:179762			Serial	7037
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	Author	Dehdast, M.; Valiollahi, Z.; Neek-Amal, M.; Van Duppen, B.; Peeters, F.M.; Pourfath, M.
	Title	Tunable natural terahertz and mid-infrared hyperbolic plasmons in carbon phosphide			Type	A1 Journal article
	Year	2021	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	178	Issue		Pages	625-631
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Hyperbolic polaritons in ultra thin materials such as few layers of van derWaals heterostructures provide a unique control over light-matter interaction at the nanoscale and with various applications in flat optics. Natural hyperbolic surface plasmons have been observed on thin films of WTe2 in the light wavelength range of 16-23 mu m (similar or equal to 13-18 THz) [Nat. Commun. 11, 1158 (2020)]. Using time-dependent density functional theory, it is found that carbon doped monolayer phosphorene (beta-allotrope of carbon phosphide monolayer) exhibits natural hyperbolic plasmons at frequencies above similar or equal to 5 THz which is not observed in its parent materials, i.e. monolayer of black phosphorous and graphene. Furthermore, we found that by electrostatic doping the plasmonic frequency range can be extended to the mid-infrared. (C) 2021 Elsevier Ltd. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000648729800057	Publication Date	2021-03-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0008-6223	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.337	Times cited	6	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 6.337
	Call Number	UA @ admin @ c:irua:179033			Serial	7039
Permanent link to this record



	Author	Baskurt, M.; Nair, R.R.; Peeters, F.M.; Sahin, H.
	Title	Ultra-thin structures of manganese fluorides : conversion from manganese dichalcogenides by fluorination			Type	A1 Journal article
	Year	2021	Publication	Physical Chemistry Chemical Physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	23	Issue	17	Pages	10218-10224
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In this study, it is predicted by density functional theory calculations that graphene-like novel ultra-thin phases of manganese fluoride crystals, that have nonlayered structures in their bulk form, can be stabilized by fluorination of manganese dichalcogenide crystals. First, it is shown that substitution of fluorine atoms with chalcogens in the manganese dichalcogenide host lattice is favorable. Among possible crystal formations, three stable ultra-thin structures of manganese fluoride, 1H-MnF2, 1T-MnF2 and MnF3, are found to be stable by total energy optimization calculations. In addition, phonon calculations and Raman activity analysis reveal that predicted novel single-layers are dynamically stable crystal structures displaying distinctive characteristic peaks in their vibrational spectrum enabling experimental determination of the corresponding phases. Differing from 1H-MnF2 antiferromagnetic (AFM) large gap semiconductor, 1T-MnF2 and MnF3 single-layers are semiconductors with ferromagnetic (FM) ground state.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000641719700001	Publication Date	2021-04-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	1	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:178252			Serial	7043
Permanent link to this record



	Author	Yagmurcukardes, N.; Bayram, A.; Aydin, H.; Yagmurcukardes, M.; Acikbas, Y.; Peeters, F.M.; Celebi, C.
	Title	Anisotropic etching of CVD grown graphene for ammonia sensing			Type	A1 Journal article
	Year	2022	Publication	IEEE sensors journal	Abbreviated Journal	Ieee Sens J
	Volume	22	Issue	5	Pages	3888-3895
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Bare chemical vapor deposition (CVD) grown graphene (GRP) was anisotropically etched with various etching parameters. The morphological and structural characterizations were carried out by optical microscopy and the vibrational properties substrates were obtained by Raman spectroscopy. The ammonia adsorption and desorption behavior of graphene-based sensors were recorded via quartz crystal microbalance (QCM) measurements at room temperature. The etched samples for ambient NH3 exhibited nearly 35% improvement and showed high resistance to humidity molecules when compared to bare graphene. Besides exhibiting promising sensitivity to NH3 molecules, the etched graphene-based sensors were less affected by humidity. The experimental results were collaborated by Density Functional Theory (DFT) calculations and it was shown that while water molecules fragmented into H and O, NH3 interacts weakly with EGPR2 sample which reveals the enhanced sensing ability of EGPR2. Apparently, it would be more suitable to use EGRP2 in sensing applications due to its sensitivity to NH3 molecules, its stability, and its resistance to H2O molecules in humid ambient.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000766276000010	Publication Date	2022-01-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1530-437x; 1558-1748	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.3	Times cited	2	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 4.3
	Call Number	UA @ admin @ c:irua:187257			Serial	7126
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	Author	Shafiei, M.; Fazileh, F.; Peeters, F.M.; Milošević, M.V.
	Title	Controlling the hybridization gap and transport in a thin-film topological insulator : effect of strain, and electric and magnetic field			Type	A1 Journal article
	Year	2022	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	106	Issue	3	Pages	035119-7
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In a thin-film topological insulator (TI), the edge states on two surfaces may couple by quantum tunneling, opening a gap known as the hybridization gap. Controlling the hybridization gap and transport has a variety of potential uses in photodetection and energy-harvesting applications. In this paper, we report the effect of strain, and electric and magnetic field, on the hybridization gap and transport in a thin Bi2Se3 film, investigated within the tight-binding theoretical framework. We demonstrate that vertical compression decreases the hybridization gap, as does tensile in-plane strain. Applying an electric field breaks the inversion symmetry and leads to a Rashba-like spin splitting proportional to the electric field, hence closing and reopening the gap. The influence of a magnetic field on thin-film TI is also discussed, starting from the role of an out-of-plane magnetic field on quantum Hall states. We further demonstrate that the hybridization gap can be controlled by an in-plane magnetic field, and that by applying a sufficiently strong field a quantum phase transition from an insulator to a semimetal can be achieved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000832277500001	Publication Date	2022-07-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.7
	Call Number	UA @ admin @ c:irua:189515			Serial	7140
Permanent link to this record



	Author	Berdiyorov, G.R.; Peeters, F.M.; Hamoudi, H.
	Title	Effect of edge groups on the electronic transport properties of tetrapodal diazatriptycene molecule			Type	A1 Journal article
	Year	2022	Publication	Physica. E: Low-dimensional systems and nanostructures	Abbreviated Journal	Physica E
	Volume	141	Issue		Pages	115212-115216
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	We conduct ballistic transport calculations to study the electronic transport properties of diazatriptycene molecule which can be self-assembled on metallic surfaces with uniform coverage and upright orientation of the functional head group. Due to its structural asymmetry, the molecule shows a clear current rectification, where the level of the rectification depends on the nature of the head group. For example, current rectification can be increased by more than a factor of 2 by anchoring the molecules to the electrode by CN functional group or introducing insulating CH2 group between the thiol end group and the adjacent phenyl ring. Our findings show the possibility of creating self-assembled monolayer of DAT molecules with controlled electronic transport properties through functionalization of the head group.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000806548600006	Publication Date	2022-03-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1386-9477	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.3	Times cited	1	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.3
	Call Number	UA @ admin @ c:irua:189041			Serial	7147
Permanent link to this record



	Author	Berdiyorov, G.R.; Peeters, F.M.; Hamoudi, H.
	Title	Effect of halogenation on the electronic transport properties of aromatic and alkanethiolate molecules			Type	A1 Journal article
	Year	2022	Publication	Physica. E: Low-dimensional systems and nanostructures	Abbreviated Journal	Physica E
	Volume	144	Issue		Pages	115428-6
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Quantum transport calculations are conducted using nonequilibrium Green's functional formalism to study the effect of halogenation on the electronic transport properties of aromatic S-(C6H5)(2)X and alkanethiolate S-(CH2)(11)X molecules (with X = H, F, Cl, Br, or I) sandwiched between gold electrodes. In terms of conductance, both molecules show the same dependence on the halogen terminal groups despite their different electronic nature. For example, fluorination results in a reduction of the current by almost an order of magnitude, whereas iodine substitution leads to larger current as compared to the reference system (i.e. hydrogen termination). Regarding the asymmetry in the current-voltage characteristics, halogenation reduces the rectification level for the aromatic molecule with the smallest asymmetry for iodine termination. However, in the case of alkanethiolate molecule, halogen substitution increases the current rectification except for fluorination. A physical explanation of these results is obtained from the analysis of the behavior of the density of states, transmission spectra and transmission eigenstates. These findings are of practical importance in exploring the potential of halogenation for creating functional molecular self-assemblies on metallic substrates.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000857051700007	Publication Date	2022-07-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1386-9477	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.3	Times cited	1	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.3
	Call Number	UA @ admin @ c:irua:191500			Serial	7148
Permanent link to this record



	Author	Abedi, S.; Sisakht, E.T.; Hashemifar, S.J.; Cherati, N.G.; Sarsari, I.A.; Peeters, F.M.
	Title	Prediction of novel two-dimensional Dirac nodal line semimetals in Al₂B₂ and AlB₄ monolayers			Type	A1 Journal article
	Year	2022	Publication	Nanoscale	Abbreviated Journal	Nanoscale
	Volume	14	Issue	31	Pages	11270-11283
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Topological semimetal phases in two-dimensional (2D) materials have gained widespread interest due to their potential applications in novel nanoscale devices. Despite the growing number of studies on 2D topological nodal lines (NLs), candidates with significant topological features that combine nontrivial topological semimetal phase with superconductivity are still rare. Herein, we predict Al2B2 and AlB4 monolayers as new 2D nonmagnetic Dirac nodal line semimetals with several novel features. Our extensive electronic structure calculations combined with analytical studies reveal that, in addition to multiple Dirac points, these 2D configurations host various highly dispersed NLs around the Fermi level, all of which are semimetal states protected by time-reversal and in-plane mirror symmetries. The most intriguing NL in Al2B2 encloses the K point and crosses the Fermi level, showing a considerable dispersion and thus providing a fresh playground to explore exotic properties in dispersive Dirac nodal lines. More strikingly, for the AlB4 monolayer, we provide the first evidence for a set of 2D nonmagnetic open type-II NLs coexisting with superconductivity at a rather high transition temperature. The coexistence of superconductivity and nontrivial band topology in AlB4 not only makes it a promising material to exhibit novel topological superconducting phases, but also a rather large energy dispersion of type-II nodal lines in this configuration may offer a platform for the realization of novel topological features in the 2D limit.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000831003900001	Publication Date	2022-06-20
	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
	Impact Factor	6.7	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 6.7
	Call Number	UA @ admin @ c:irua:189505			Serial	7196
Permanent link to this record



	Author	Mirzakhani, M.; Myoung, N.; Peeters, F.M.; Park, H.C.
	Title	Electronic Mach-Zehnder interference in a bipolar hybrid monolayer-bilayer graphene junction			Type	A1 Journal article
	Year	2023	Publication	Carbon	Abbreviated Journal
	Volume	201	Issue		Pages	734-744
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Graphene matter in a strong magnetic field, realizing one-dimensional quantum Hall channels, provides a unique platform for studying electron interference. Here, using the Landauer-Buttiker formalism along with the tightbinding model, we investigate the quantum Hall (QH) effects in unipolar and bipolar monolayer-bilayer graphene (MLG-BLG) junctions. We find that a Hall bar made of an armchair MLG-BLG junction in the bipolar regime results in valley-polarized edgechannel interferences and can operate a fully tunable Mach-Zehnder (MZ) interferometer device. Investigation of the bar-width and magnetic-field dependence of the conductance oscillations shows that the MZ interference in such structures can be drastically affected by the type of (zigzag) edge termination of the second layer in the BLG region [composed of vertical dimer or non-dimer atoms]. Our findings reveal that both interfaces exhibit a double set of Aharonov-Bohm interferences, with the one between two oppositely valley-polarized edge channels dominating and causing a large amplitude conductance oscillation ranging from 0 to 2e2/h. We explain and analyze our findings by analytically solving the Dirac-Weyl equation for a gated semi-infinite MLG-BLG junction.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000868911500004	Publication Date	2022-09-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0008-6223	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	10.9	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 10.9; 2023 IF: 6.337
	Call Number	UA @ admin @ c:irua:191516			Serial	7302
Permanent link to this record



	Author	Faraji, F.; Neek-Amal, M.; Neyts, E.C.; Peeters, F.M.
	Title	Cation-controlled permeation of charged polymers through nanocapillaries			Type	A1 Journal article
	Year	2023	Publication	Physical review E	Abbreviated Journal	Phys Rev E
	Volume	107	Issue	3	Pages	034501-34510
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Molecular dynamics simulations are used to study the effects of different cations on the permeation of charged polymers through flat capillaries with heights below 2 nm. Interestingly, we found that, despite being monovalent, Li+ , Na+ , and K+ cations have different effects on polymer permeation, which consequently affects their transmission speed throughout those capillaries. We attribute this phenomenon to the interplay of the cations' hydration free energies and the hydrodynamic drag in front of the polymer when it enters the capillary. Different alkali cations exhibit different surface versus bulk preferences in small clusters of water under the influence of an external electric field. This paper presents a tool to control the speed of charged polymers in confined spaces using cations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000955986000006	Publication Date	2023-03-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2470-0053	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.4	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.4; 2023 IF: 2.366
	Call Number	UA @ admin @ c:irua:196089			Serial	7586
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	Author	Conti, S.; Perali, A.; Hamilton, A.R.; Milošević, M.V.; Peeters, F.M.; Neilson, D.
	Title	Chester supersolid of spatially indirect excitons in double-layer semiconductor heterostructures			Type	A1 Journal article
	Year	2023	Publication	Physical review letters	Abbreviated Journal
	Volume	130	Issue	5	Pages	057001-57006
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	A supersolid, a counterintuitive quantum state in which a rigid lattice of particles flows without resistance, has to date not been unambiguously realized. Here we reveal a supersolid ground state of excitons in a double-layer semiconductor heterostructure over a wide range of layer separations outside the focus of recent experiments. This supersolid conforms to the original Chester supersolid with one exciton per supersolid site, as distinct from the alternative version reported in cold-atom systems of a periodic density modulation or clustering of the superfluid. We provide the phase diagram augmented by the supersolid. This new phase appears at layer separations much smaller than the predicted exciton normal solid, and it persists up to a solid-solid transition where the quantum phase coherence collapses. The ranges of layer separations and exciton densities in our phase diagram are well within reach of the current experimental capabilities.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000968650900001	Publication Date	2023-02-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0031-9007; 1079-7114	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.6	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 8.6; 2023 IF: 8.462
	Call Number	UA @ admin @ c:irua:196742			Serial	8817
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	Author	Pandey, T.; Peeters, F.M.; Milošević, M.V.
	Title	High thermoelectric figure of merit in p-type Mg₃Si₂Te₆: role of multi-valley bands and high anharmonicity			Type	A1 Journal article
	Year	2023	Publication	Journal of materials chemistry C : materials for optical and electronic devices	Abbreviated Journal
	Volume	11	Issue	33	Pages	11185-11194
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Silicon-based materials are attractive for thermoelectric applications due to their thermal stability, chemical inertness, and natural abundance of silicon. Here, using a combination of first-principles and Boltzmann transport calculations we report the thermoelectric properties of the recently synthesized compound Mg3Si2Te6. Our analysis reveals that Mg3Si2Te6 is a direct bandgap semiconductor with a bandgap of 1.6 eV. The combination of heavy and light valence bands, along with a high valley degeneracy, results in a large power factor under p-type doping. We also find that Mg is weakly bonded both within and between the layers, leading to low phonon group velocities. The vibrations of the Mg atoms are localized and make a significant contribution to phonon-phonon scattering. This high anharmonicity, coupled with low phonon group velocity, results in a low lattice thermal conductivity of & kappa;(l) = 0.5 W m(-1) K-1 at room temperature, along the cross-plane direction. Combining excellent electronic transport properties and low & kappa;(l), p-type Mg3Si2Te6 achieves figure-of-merit (zT) values greater than 1 at temperatures above 600 K. Specifically, a zT of 2.0 is found at 900 K along the cross-plane direction. Our findings highlight the importance of structural complexity and chemical bonding in electronic and phonon transport, providing guiding insights for further design of Si-based thermoelectrics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001041124900001	Publication Date	2023-07-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2050-7526; 2050-7534	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	6.4	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 6.4; 2023 IF: 5.256
	Call Number	UA @ admin @ c:irua:198296			Serial	8821
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	Author	Hassani, N.; Yagmurcukardes, M.; Peeters, F.M.; Neek-Amal, M.
	Title	Chlorinated phosphorene for energy application			Type	A1 Journal article
	Year	2024	Publication	Computational materials science	Abbreviated Journal
	Volume	231	Issue		Pages	112625-112628
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The influence of decoration with impurities and the composition dependent band gap in 2D materials has been the subject of debate for a long time. Here, by using Density Functional Theory (DFT) calculations, we systematically disclose physical properties of chlorinated phosphorene having the stoichiometry of PmCln. By analyzing the adsorption energy, charge density, migration energy barrier, structural, vibrational, and electronic properties of chlorinated phosphorene, we found that (I) the Cl-P bonds are strong with binding energy Eb =-1.61 eV, decreases with increasing n. (II) Cl atoms on phosphorene have anionic feature, (III) the migration path of Cl on phosphorene is anisotropic with an energy barrier of 0.38 eV, (IV) the phonon band dispersion reveal that chlorinated phosphorenes are stable when r <= 0.25 where r = m/n, (V) chlorinated phosphorenes is found to be a photonic crystal in the frequency range of 280 cm-1 to 325 cm-1, (VI) electronic band structure of chlorinated phosphorenes exhibits quasi-flat bands emerging around the Fermi level with widths in the range of 22 meV to 580 meV, and (VII) Cl adsorption causes a semiconducting to metallic/semi-metallic transition which makes it suitable for application as an electroactive material. To elucidate this application, we investigated the change in binding energy (Eb), specific capacity, and open-circuit voltage as a function of the density of adsorbed Cl. The theoretical storage capacity of the chlorinated phosphorene is found to be 168.19 mA h g-1with a large average voltage (similar to 2.08 V) which is ideal number as a cathode in chloride-ion batteries.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001110003400001	Publication Date	2023-11-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0927-0256	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access	Not_Open_Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:202125			Serial	9008
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	Author	Yu, Y.; Chen, X.; Liu, X.; Li, J.; Sanyal, B.; Kong, X.; Peeters, F.M.; Li, L.
	Title	Ferromagnetism with in-plane magnetization, Dirac spin-gapless semiconducting properties, and tunable topological states in two-dimensional rare-earth metal dinitrides			Type	A1 Journal article
	Year	2022	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	105	Issue	2	Pages	024407
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Since the successful synthesis of bulk single crystals MoN2 and ReN2, which have a layered structure, transition-metal dinitrides have attracted considerable attention in recent years. Here, we focus on rare-earth metal (Rem) elements, and propose seven stable Rem dinitride monolayers with a 1T structure, namely, 1T-RemN2. We use first-principles calculations, and find that these monolayers have a ferromagnetic ground state with in-plane magnetization. Without spin-orbit coupling (SOC), the band structures are spin-polarized with Dirac points at the Fermi level. Remarkably, the 1T-LuN2 monolayer exhibits an isotropic magnetocrystalline anisotropy energy in the xy plane with in-plane magnetization, indicating easy tunability of the magnetization direction. When rotating the magnetization vector in the xy plane, we propose a model that accurately describes the variation of the SOC band gap and the two possible topological states (Weyl-like semimetal and Chern insulator states) whose properties are tunable. The Weyl-like semimetal state is a critical point between the two Chern insulator states with opposite sign of the Chern numbers (+/- 1). The nontrivial band gap (up to 60.3 meV) and the Weyl-like semimetal state are promising for applications in spintronic devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000742384700001	Publication Date	2022-01-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited	4	Open Access	Not_Open_Access: Available from 06.07.2202
	Notes				Approved	Most recent IF: 3.7
	Call Number	UA @ admin @ c:irua:186514			Serial	6991
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	Author	Conti, S.; Chaves, A.; Pandey, T.; Covaci, L.; Peeters, F.M.; Neilson, D.; Milošević, M.V.
	Title	Flattening conduction and valence bands for interlayer excitons in a moire MoS₂/WSe₂ heterobilayer			Type	A1 Journal article
	Year	2023	Publication	Nanoscale	Abbreviated Journal
	Volume		Issue		Pages	1-11
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	We explore the flatness of conduction and valence bands of interlayer excitons in MoS2/WSe2 van der Waals heterobilayers, tuned by interlayer twist angle, pressure, and external electric field. We employ an efficient continuum model where the moire pattern from lattice mismatch and/or twisting is represented by an equivalent mesoscopic periodic potential. We demonstrate that the mismatch moire potential is too weak to produce significant flattening. Moreover, we draw attention to the fact that the quasi-particle effective masses around the Gamma-point and the band flattening are reduced with twisting. As an alternative approach, we show (i) that reducing the interlayer distance by uniform vertical pressure can significantly increase the effective mass of the moire hole, and (ii) that the moire depth and its band flattening effects are strongly enhanced by accessible electric gating fields perpendicular to the heterobilayer, with resulting electron and hole effective masses increased by more than an order of magnitude – leading to record-flat bands. These findings impose boundaries on the commonly generalized benefits of moire twistronics, while also revealing alternative feasible routes to achieve truly flat electron and hole bands to carry us to strongly correlated excitonic phenomena on demand.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001047512300001	Publication Date	2023-07-25
	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	Not_Open_Access: Available from 25.01.2024
	Notes				Approved	Most recent IF: 6.7; 2023 IF: 7.367
	Call Number	UA @ admin @ c:irua:198290			Serial	8819
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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	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	33	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	Milovanović, S.P.; Andelkovic, M.; Covaci, L.; Peeters, F.M.
	Title	Band flattening in buckled monolayer graphene			Type	A1 Journal article
	Year	2020	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	102	Issue	24	Pages	245427
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	The strain fields of periodically buckled graphene induce a periodic pseudomagnetic field (PMF) that modifies the electronic band structure. From the geometry, amplitude, and period of the periodic pseudomagnetic field, we determine the necessary conditions to access the regime of correlated phases by examining the band flattening. As compared to twisted bilayer graphene the proposed system has the advantages that (1) only a single layer of graphene is needed, (2) one is not limited to hexagonal superlattices, and (3) narrower flat bandwidth and larger separation between flat bands can be induced. We, therefore, propose that periodically strained graphene single layers can become a platform for the exploration of exotic many-body phases.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000602844600007	Publication Date	2020-12-28
	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	11	Open Access	OpenAccess
	Notes	; S.P.M. is supported by the Flemish Science Foundation (FWO). We thank E. Y. Andrei, Y. Jiang, and J. Mao for fruitful discussions. ;			Approved	Most recent IF: 3.7; 2020 IF: 3.836
	Call Number	UA @ admin @ c:irua:175021			Serial	6684
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	Author	Lavor, I.R.; da Costa, D.R.; Chaves, A.; Sena, S.H.R.; Farias, G.A.; Van Duppen, B.; Peeters, F.M.
	Title	Effect of zitterbewegung on the propagation of wave packets in ABC-stacked multilayer graphene : an analytical and computational approach			Type	A1 Journal article
	Year	2021	Publication	Journal Of Physics-Condensed Matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	33	Issue	9	Pages	095503
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The time evolution of a low-energy two-dimensional Gaussian wave packet in ABC-stacked n-layer graphene (ABC-NLG) is investigated. Expectation values of the position (x, y) of center-of-mass and the total probability densities of the wave packet are calculated analytically using the Green's function method. These results are confirmed using an alternative numerical method based on the split-operator technique within the Dirac approach for ABC-NLG, which additionally allows to include external fields and potentials. The main features of the zitterbewegung (trembling motion) of wave packets in graphene are demonstrated and are found to depend not only on the wave packet width and initial pseudospin polarization, but also on the number of layers. Moreover, the analytical and numerical methods proposed here allow to investigate wave packet dynamics in graphene systems with an arbitrary number of layers and arbitrary potential landscapes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000599465000001	Publication Date	2020-11-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	3	Open Access	OpenAccess
	Notes	; Discussions with D J P de Sousa and J M Pereira Jr are gratefully acknowledged. This work was financially supported by the Brazilian Council for Research (CNPq), under the PQ and PRONEX/FUNCAP programs, and by CAPES. One of us (BVD) is supported by the FWO-Vl. DRC is supported by CNPq Grant Nos. 310019/2018-4 and 437067/2018-1. ;			Approved	Most recent IF: 2.649
	Call Number	UA @ admin @ c:irua:174953			Serial	6687
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	Author	Lavor, I.R.; Cavalcante, L.S.R.; Chaves, A.; Peeters, F.M.; Van Duppen, B.
	Title	Probing the structure and composition of van der Waals heterostructures using the nonlocality of Dirac plasmons in the terahertz regime			Type	A1 Journal article
	Year	2021	Publication	2d Materials	Abbreviated Journal	2D Mater
	Volume	8	Issue	1	Pages	015014
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Dirac plasmons in graphene are very sensitive to the dielectric properties of the environment. We show that this can be used to probe the structure and composition of van der Waals heterostructures (vdWh) put underneath a single graphene layer. In order to do so, we assess vdWh composed of hexagonal boron nitride and different types of transition metal dichalcogenides (TMDs). By performing realistic simulations that account for the contribution of each layer of the vdWh separately and including the importance of the substrate phonons, we show that one can achieve single-layer resolution by investigating the nonlocal nature of the Dirac plasmon-polaritons. The composition of the vdWh stack can be inferred from the plasmon-phonon coupling once it is composed by more than two TMD layers. Furthermore, we show that the bulk character of TMD stacks for plasmonic screening properties in the terahertz regime is reached only beyond 100 layers.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000582820500001	Publication Date	2020-10-06
	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	6.937	Times cited	2	Open Access	OpenAccess
	Notes	; This work was financially supported by the Brazilian Council for Research (CNPq), Brazilian National Council for the Improvement of Higher Education (CAPES) and by the Research Foundation Flanders (FWO) through a postdoctoral fellowship to B.V.D. ;			Approved	Most recent IF: 6.937
	Call Number	UA @ admin @ c:irua:173507			Serial	6696
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	Author	Jiang, J.; Wang, Y.-L.; Milošević, M.V.; Xiao, Z.-L.; Peeters, F.M.; Chen, Q.-H.
	Title	Reversible ratchet effects in a narrow superconducting ring			Type	A1 Journal article
	Year	2021	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	103	Issue	1	Pages	014502
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We study the ratchet effect in a narrow pinning-free superconductive ring based on time-dependent Ginzburg-Landau (TDGL) equations. Voltage responses to external dc and ac currents at various magnetic fields are studied. Due to asymmetric barriers for flux penetration and flux exit in the ring-shaped superconductor, the critical current above which the flux-flow state is reached, as well as the critical current for the transition to the normal state, are different for the two directions of applied current. These effects cooperatively cause ratchet signal reversal at high magnetic fields, which has not been reported to date in a pinning-free system. The ratchet signal found here is larger than those induced by asymmetric pinning potentials. Our results also demonstrate the feasibility of using mesoscopic superconductors to employ a superconducting diode effect in versatile superconducting devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000604821500003	Publication Date	2021-01-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	2	Open Access	OpenAccess
	Notes	; We are grateful to G. Berdiyorov for useful suggestions and comments. Q.-H.C. thanks Beiyi Zhu for helpful discussions during the early stage of this work. This work is supported in part by the National Key Research and Development Program of China, Grants No. 2017YFA0303002 (Q.-H.C. and J.J.), and No. 2018YFA0209002 (Y.-L.W.), and the National Natural Science Foundation of China Grants No. 11834005, No. 11674285, No. 61771235, and No. 61727805. Z.-L.X. acknowledges support by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering and the National Science Foundation under Grant No. DMR-1901843. F.M.P. and M.V.M. acknowledge support by the Research Foundation – Flanders (FWO). ;			Approved	Most recent IF: 3.836
	Call Number	UA @ admin @ c:irua:174984			Serial	6697
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	Author	Pandey, T.; Covaci, L.; Peeters, F.M.
	Title	Tuning flexoelectricty and electronic properties of zig-zag graphene nanoribbons by functionalization			Type	A1 Journal article
	Year	2021	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	171	Issue		Pages	551-559
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	The flexoelectric and electronic properties of zig-zag graphene nanoribbons are explored under mechanical bending using state of the art first principles calculations. A linear dependence of the bending induced out of plane polarization on the applied strain gradient is found. The inferior flexoelectric properties of graphene nanoribbons can be improved by more than two orders of magnitude by hydrogen and fluorine functionalization (CH and CF nanoribbons). A large out of plane flexoelectric effect is predicted for CF nanoribbons. The origin of this enhancement lies in the electro-negativity difference between carbon and fluorine atoms, which breaks the out of plane charge symmetry even for a small strain gradient. The flexoelectric effect can be further improved by co-functionalization with hydrogen and fluorine (CHF Janus-type nanoribbon), where a spontaneous out of plane dipole moment is formed even for flat nanoribbons. We also find that bending can control the charge localization of valence band maxima and therefore enables the tuning of the hole effective masses and band gaps. These results present an important advance towards the understanding of flexoelectric and electronic properties of hydrogen and fluorine functionalized graphene nanoribbons, which can have important implications for flexible electronic applications. (C) 2020 Elsevier Ltd. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000598371500058	Publication Date	2020-09-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0008-6223	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.337	Times cited	11	Open Access	OpenAccess
	Notes	; 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 Flemish Science Foundation (FWO-VI). T. P. is supported by a postdoctoral research fellowship from BOF-UAntwerpen. ;			Approved	Most recent IF: 6.337
	Call Number	UA @ admin @ c:irua:175014			Serial	6700
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	Author	Wang, J.; Van Pottelberge, R.; Jacobs, A.; Van Duppen, B.; Peeters, F.M.
	Title	Confinement and edge effects on atomic collapse in graphene nanoribbons			Type	A1 Journal article
	Year	2021	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	103	Issue	3	Pages	035426
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Atomic collapse in graphene nanoribbons behaves in a fundamentally different way as compared to monolayer graphene due to the presence of multiple energy bands and the effect of edges. For armchair nanoribbons we find that bound states gradually transform into atomic collapse states with increasing impurity charge. This is very different in zigzag nanoribbons where multiple quasi-one-dimensional bound states are found that originates from the zero-energy zigzag edge states. They are a consequence of the flat band and the electron distribution of these bound states exhibits two peaks. The lowest-energy edge state transforms from a bound state into an atomic collapse resonance and shows a distinct relocalization from the edge to the impurity position with increasing impurity charge.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000610779200008	Publication Date	2021-01-22
	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	3.836	Times cited	8	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.836
	Call Number	UA @ admin @ c:irua:176585			Serial	6719
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	Author	Chen, X.; Li, L.; Peeters, F.M.; Sanyal, B.
	Title	Two-dimensional oxygen functionalized honeycomb and zigzag dumbbell silicene with robust Dirac cones			Type	A1 Journal article
	Year	2021	Publication	New Journal Of Physics	Abbreviated Journal	New J Phys
	Volume	23	Issue	2	Pages	023007
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Dumbbell-like structures are recently found to be energetically favored in group IV two-dimensional (2D) materials, exhibiting rich physics and many interesting properties. In this paper, using first-principles calculations, we have investigated the oxidized form of the hexagonal honeycomb (ODB-h) and zigzag dumbbell silicene (ODB-z). We confirm that both oxidization processes are energetically favorable, and their phonon spectra further demonstrate the dynamic stability. Contrary to the pristine dumbbell silicene structures (PDB-h and PDB-z silicene), these oxidized products ODB-h and ODB-z silicene are both semimetals with Dirac cones at the Fermi level. The Dirac cones of ODB-h and ODB-z silicene are at the K point and between Y and Gamma points respectively, possessing high Fermi velocities of 3.1 x 10(5) m s(-1) (ODB-h) and 2.9-3.4 x 10(5) m s(-1) (ODB-z). The origin of the Dirac cones is further explained by tight-binding models. The semimetallic properties of ODB-h and ODB-z are sensitive to compression due to the self-absorption effect, but quite robust against the tensile strain. These outstanding properties make oxidized dumbbell silicene a promising material for quantum computing and high-speed electronic devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000616114900001	Publication Date	2021-01-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1367-2630	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.786	Times cited	1	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.786
	Call Number	UA @ admin @ c:irua:176575			Serial	6741
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	Author	González-García, A.; López-Pérez, W.; González-Hernández, R.; Bacaksiz, C.; Šabani, D.; Milošević, M.V.; Peeters, F.M.
	Title	Transition-metal adatoms on 2D-GaAs: a route to chiral magnetic 2D materials by design			Type	A1 Journal article
	Year	2021	Publication	Journal Of Physics-Condensed Matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	33	Issue	14	Pages	145803
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using relativistic density-functional calculations, we examine the magneto-crystalline anisotropy and exchange properties of transition-metal atoms adsorbed on 2D-GaAs. We show that single Mn and Mo atom (Co and Os) strongly bind on 2D-GaAs, and induce local out-of-plane (in-plane) magnetic anisotropy. When a pair of TM atoms is adsorbed on 2D-GaAs in a close range from each other, magnetisation properties change (become tunable) with respect to concentrations and ordering of the adatoms. In all cases, we reveal presence of strong Dzyaloshinskii–Moriya interaction. These results indicate novel pathways towards two-dimensional chiral magnetic materials by design, tailored for desired applications in magneto-electronics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000626453600001	Publication Date	2021-04-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	2.649	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.649
	Call Number	CMT @ cmt @c:irua:177483			Serial	6755
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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.
	Address
	Corporate Author				Thesis
	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	12	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 12.712
	Call Number	UA @ admin @ c:irua:184137			Serial	6857
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