Records |
Author |
Zhou, R.; Neek-Amal, M.; Peeters, F.M.; Bai, B.; Sun, C. |
Title |
Interlink between Abnormal Water Imbibition in Hydrophilic and Rapid Flow in Hydrophobic Nanochannels |
Type |
A1 Journal Article |
Year |
2024 |
Publication |
Physical Review Letters |
Abbreviated Journal |
Phys. Rev. Lett. |
Volume |
132 |
Issue |
18 |
Pages |
184001 |
Keywords |
A1 Journal Article; CMT |
Abstract |
Nanoscale extension and refinement of the Lucas-Washburn model is presented with a detailed analysis of recent experimental data and extensive molecular dynamics simulations to investigate rapid water flow and water imbibition within nanocapillaries. Through a comparative analysis of capillary rise in hydrophilic nanochannels, an unexpected reversal of the anticipated trend, with an abnormal peak, of imbibition length below the size of 3 nm was discovered in hydrophilic nanochannels, surprisingly sharing the same physical origin as the well-known peak observed in flow rate within hydrophobic nanochannels. The extended imbibition model is applicable across diverse spatiotemporal scales and validated against simulation results and existing experimental data for both hydrophilic and hydrophobic |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
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Publication Date |
2024-04-30 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0031-9007 |
ISBN |
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Additional Links |
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Impact Factor |
8.6 |
Times cited |
1 |
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
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Notes |
We gratefully acknowledge the financial support pro- vided by the National Natural Science Foundation of China (Projects No. 52488201 and No. 52222606). Part of this project was supported by the Flemish Science Foundations (FWO-Vl) and the Iranian National Science Foundation (No. 4025061 and No. 4021261). |
Approved |
Most recent IF: 8.6; 2024 IF: 8.462 |
Call Number |
UA @ lucian @ |
Serial |
9122 |
Permanent link to this record |
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Author |
Faraji, F.; Neyts, E.C.; Milošević, M.V.; Peeters, F.M. |
Title |
Capillary Condensation of Water in Graphene Nanocapillaries |
Type |
A1 Journal Article |
Year |
2024 |
Publication |
Nano Letters |
Abbreviated Journal |
Nano Lett. |
Volume |
24 |
Issue |
18 |
Pages |
5625-5630 |
Keywords |
A1 Journal Article; CMT |
Abstract |
Recent experiments have revealed that the macroscopic Kelvin equation remains surprisingly accurate even for nanoscale capillaries. This phenomenon was so far explained by the oscillatory behavior of the solid−liquid interfacial free energy. We here demonstrate thermodynamic and capillarity inconsistencies with this explanation. After revising the Kelvin equation, we ascribe its validity at nanoscale confinement to the effect of disjoining pressure.
To substantiate our hypothesis, we employed molecular dynamics simulations to evaluate interfacial heat transfer and wetting properties. Our assessments unveil a breakdown in a previously established proportionality between the work of adhesion and the Kapitza conductance at capillary heights below 1.3 nm, where the dominance of the work of adhesion shifts primarily from energy to entropy. Alternatively, the peak density of the initial water layer can effectively probe the work of adhesion. Unlike under bulk conditions, high confinement renders the work of adhesion entropically unfavorable. |
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Corporate Author |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
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Publication Date |
2024-05-08 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
1530-6984 |
ISBN |
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Additional Links |
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Impact Factor |
10.8 |
Times cited |
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Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
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Notes |
This work was supported by Research Foundation-Flanders (FWO, project No. G099219N). The computational resources used in this work were provided by the HPC core facility CalcUA of the University of Antwerp, and the Flemish Supercomputer Center (VSC), funded by FWO and the Flemish Government. |
Approved |
Most recent IF: 10.8; 2024 IF: 12.712 |
Call Number |
UA @ lucian @ |
Serial |
9123 |
Permanent link to this record |
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Author |
Tong, J.; Fu, Y.; Domaretskiy, D.; Della Pia, F.; Dagar, P.; Powell, L.; Bahamon, D.; Huang, S.; Xin, B.; Costa Filho, R.N.; Vega, L.F.; Grigorieva, I.V.; Peeters, F.M.; Michaelides, A.; Lozada-Hidalgo, M. |
Title |
Control of proton transport and hydrogenation in double-gated graphene |
Type |
A1 Journal Article |
Year |
2024 |
Publication |
Nature |
Abbreviated Journal |
Nature |
Volume |
630 |
Issue |
8017 |
Pages |
619-624 |
Keywords |
A1 Journal Article; Condensed Matter Theory (CMT) ; |
Abstract |
The basal plane of graphene can function as a selective barrier that is permeable to protons but impermeable to all ions and gases, stimulating its use in applications such as membranes, catalysis and isotope separation. Protons can chemically adsorb on graphene and hydrogenate it, inducing a conductor–insulator transition that has been explored intensively in graphene electronic devices. However, both processes face energy barriersand various strategies have been proposed to accelerate proton transport, for example by introducing vacancies, incorporating catalytic metalsor chemically functionalizing the lattice. But these techniques can compromise other properties, such as ion selectivity or mechanical stability. Here we show that independent control of the electric field,<italic>E</italic>, at around 1 V nm<sup>−1</sup>, and charge-carrier density,<italic>n</italic>, at around 1 × 10<sup>14</sup> cm<sup>−2</sup>, in double-gated graphene allows the decoupling of proton transport from lattice hydrogenation and can thereby accelerate proton transport such that it approaches the limiting electrolyte current for our devices. Proton transport and hydrogenation can be driven selectively with precision and robustness, enabling proton-based logic and memory graphene devices that have on–off ratios spanning orders of magnitude. Our results show that field effects can accelerate and decouple electrochemical processes in double-gated 2D crystals and demonstrate the possibility of mapping such processes as a function of<italic>E</italic>and<italic>n</italic>, which is a new technique for the study of 2D electrode–electrolyte interfaces. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
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Publication Date |
2024-06-20 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0028-0836 |
ISBN |
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Additional Links |
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Impact Factor |
64.8 |
Times cited |
|
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
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Notes |
This work was supported by UKRI (EP/X017745: M.L.-H; EP/X035891: A.M.), the Directed Research Projects Program of the Research and Innovation Center for Graphene and 2D Materials at Khalifa University (RIC2D-D001: M.L.-H., L.F.V. and D.B.), The Royal Society (URF\R1\201515: M.L.-H.) and the European Research Council (101071937: A.M.). Part of this work was supported by the Flemish Science Foundation (FWO-Vl, G099219N). A.M. acknowledges access to the UK national high-performance computing service (ARCHER2). |
Approved |
Most recent IF: 64.8; 2024 IF: 40.137 |
Call Number |
CMT @ cmt @ |
Serial |
9247 |
Permanent link to this record |
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Author |
Mao, J.; Milovanović, S.P.; Andelkovic, M.; Lai, X.; Cao, Y.; Watanabe, K.; Taniguchi, T.; Covaci, L.; Peeters, F.M.; Geim, A.K.; Jiang, Y.; Andrei, E.Y. |
Title |
Evidence of flat bands and correlated states in buckled graphene superlattices |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Nature |
Abbreviated Journal |
Nature |
Volume |
584 |
Issue |
7820 |
Pages |
215-220 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
Two-dimensional atomic crystals can radically change their properties in response to external influences, such as substrate orientation or strain, forming materials with novel electronic structure(1-5). An example is the creation of weakly dispersive, 'flat' bands in bilayer graphene for certain 'magic' angles of twist between the orientations of the two layers(6). The quenched kinetic energy in these flat bands promotes electron-electron interactions and facilitates the emergence of strongly correlated phases, such as superconductivity and correlated insulators. However, the very accurate fine-tuning required to obtain the magic angle in twisted-bilayer graphene poses challenges to fabrication and scalability. Here we present an alternative route to creating flat bands that does not involve fine-tuning. Using scanning tunnelling microscopy and spectroscopy, together with numerical simulations, we demonstrate that graphene monolayers placed on an atomically flat substrate can be forced to undergo a buckling transition(7-9), resulting in a periodically modulated pseudo-magnetic field(10-14), which in turn creates a 'post-graphene' material with flat electronic bands. When we introduce the Fermi level into these flat bands using electrostatic doping, we observe a pseudogap-like depletion in the density of states, which signals the emergence of a correlated state(15-17). This buckling of two-dimensional crystals offers a strategy for creating other superlattice systems and, in particular, for exploring interaction phenomena characteristic of flat bands. Buckled monolayer graphene superlattices are found to provide an alternative to twisted bilayer graphene for the study of flat bands and correlated states in a carbon-based material. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000559831500012 |
Publication Date |
2020-08-12 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0028-0836 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
64.8 |
Times cited |
109 |
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
Not_Open_Access |
Notes |
; ; |
Approved |
Most recent IF: 64.8; 2020 IF: 40.137 |
Call Number |
UA @ admin @ c:irua:171150 |
Serial |
6513 |
Permanent link to this record |
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Author |
Ceyhan, E.; Yagmurcukardes, M.; Peeters, F.M.; Sahin, H. |
Title |
Electronic and magnetic properties of single-layer FeCl₂ with defects |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
103 |
Issue |
1 |
Pages |
014106 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The formation of lattice defects and their effect on the electronic properties of single-layer FeCl2 are investigated by means of first-principles calculations. Among the vacancy defects, namely mono-, di-, and three-Cl vacancies and mono-Fe vacancy, the formation of mono-Cl vacancy is the most preferable. Comparison of two different antisite defects reveals that the formation of the Fe-antisite defect is energetically preferable to the Cl-antisite defect. While a single Cl vacancy leads to a 1 mu(B) decrease in the total magnetic moment of the host lattice, each Fe vacant site reduces the magnetic moment by 4 mu(B). However, adsorption of an excess Cl atom on the surface changes the electronic structure to a ferromagnetic metal or to a ferromagnetic semiconductor depending on the adsorption site without changing the ferromagnetic state of the host lattice. Both Cl-antisite and Fe-antisite defected domains change the magnetic moment of the host lattice by -1 mu(B) and +3 mu(B), respectively. The electronic ground state of defected structures reveals that (i) single-layer FeCl2 exhibits half-metallicity under the formation of vacancy and Cl-antisite defects; (ii) ferromagnetic metallicity is obtained when a single Cl atom is adsorbed on upper-Cl and Fe sites, respectively; and (iii) ferromagnetic semiconducting behavior is found when a Cl atom is adsorbed on a lower-Cl site or a Fe-antisite defect is formed. Simulated scanning electron microscope images show that atomic-scale identification of defect types is possible from their electronic charge density. Further investigation of the periodically Fe-defected structures reveals that the formation of the single-layer FeCl3 phase, which is a dynamically stable antiferromagnetic semiconductor, is possible. Our comprehensive analysis on defects in single-layer FeCl2 will complement forthcoming experimental observations. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000606969400002 |
Publication Date |
2021-01-13 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
7 |
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
Not_Open_Access |
Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and by Flemish Supercomputer Center (VSC). H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 117F095. M.Y. was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ admin @ c:irua:176039 |
Serial |
6689 |
Permanent link to this record |
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Author |
Jalali, H.; Khoeini, F.; Peeters, F.M.; Neek-Amal, M. |
Title |
Hydration effects and negative dielectric constant of nano-confined water between cation intercalated MXenes |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
13 |
Issue |
2 |
Pages |
922-929 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Using electrochemical methods a profound enhancement of the capacitance of electric double layer capacitor electrodes was reported when water molecules are strongly confined into the two-dimensional slits of titanium carbide MXene nanosheets [A. Sugahara et al., Nat. Commun., 2019, 10, 850]. We study the effects of hydration on the dielectric properties of nanoconfined water and supercapacitance properties of the cation intercalated MXene. A model for the electric double layer capacitor is constructed where water molecules are strongly confined in two-dimensional slits of MXene. We report an abnormal dielectric constant and polarization of nano-confined water between MXene layers. We found that by decreasing the ionic radius of the intercalated cations and in a critical hydration shell radius the capacitance of the system increases significantly (similar or equal to 200 F g(-1)) which can be interpreted as a negative permittivity. This study builds a bridge between the fundamental understanding of the dielectric properties of nanoconfined water and the capability of using MXene films for supercapacitor technology, and in doing so provides a solid theoretical support for recent experiments. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000610368100035 |
Publication Date |
2020-12-08 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2040-3364 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
7.367 |
Times cited |
7 |
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
Not_Open_Access |
Notes |
; ; |
Approved |
Most recent IF: 7.367 |
Call Number |
UA @ admin @ c:irua:176141 |
Serial |
6690 |
Permanent link to this record |
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Author |
Wang, J.; Van Pottelberge, R.; Zhao, W.-S.; Peeters, F.M. |
Title |
Coulomb impurity on a Dice lattice : atomic collapse and bound states |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
105 |
Issue |
3 |
Pages |
035427 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The modification of the quantum states in a Dice lattice due to a Coulomb impurity are investigated. The energy-band structure of a pristine Dice lattice consists of a Dirac cone and a flat band at the Dirac point. We use the tight-binding formalism and find that the flat band states transform into a set of discrete bound states whose electron density is localized on a ring around the impurity mainly on two of the three sublattices. Its energy is proportional to the strength of the Coulomb impurity. Beyond a critical strength of the Coulomb potential atomic collapse states appear that have some similarity with those found in graphene with the difference that the flat band states contribute with an additional ringlike electron density that is spatially decoupled from the atomic collapse part. At large value of the strength of the Coulomb impurity the flat band bound states anticross with the atomic collapse states. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000749375200002 |
Publication Date |
2022-01-28 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
3 |
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 3.7 |
Call Number |
UA @ admin @ c:irua:186387 |
Serial |
6977 |
Permanent link to this record |
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Author |
Akbali, B.; Yagmurcukardes, M.; Peeters, F.M.; Lin, H.-Y.; Lin, T.-Y.; Chen, W.-H.; Maher, S.; Chen, T.-Y.; Huang, C.-H. |
Title |
Determining the molecular orientation on the metal nanoparticle surface through surface-enhanced Raman spectroscopy and density functional theory simulations |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
Volume |
125 |
Issue |
29 |
Pages |
16289-16295 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
We report here the efficacy of surface-enhanced Raman spectroscopy (SERS) measurements as a probe for molecular orientation. 4-Aminobenzoic acid (PABA) on a surface consisting of silver (Ag) nanoparticles (NPs) is investigated. We find that the orientation of the PABA molecule on the SERS substrate is estimated based on the relative change in the magnitude of the C-H stretching bands on the SERS substrate, and it is found that the molecule assumes a horizontal orientation on the Ag-NP surface. The strong molecule-metal interaction is determined by an abnormal enhanced SERS band appearing at 980 cm(-1), and the peak is assigned to an out-of-plane amine vibrational mode, which is supported by our ab initio calculations. DFT-based Raman activity calculations corroborate the SERS results, revealing that (i) the PABA molecule attaches to the surface of Ag-NPs with its alpha dimers rather than single-molecule binding and (ii) the molecule preserves its alpha dimers in an aqueous environment. Our results demonstrate that SERS can be used to gain deeper insights into the molecular orientation on metal nanoparticle surfaces. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000680445800055 |
Publication Date |
2021-07-19 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447; 1932-7455 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
9 |
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 4.536 |
Call Number |
UA @ admin @ c:irua:180455 |
Serial |
6978 |
Permanent link to this record |
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Author |
Alihosseini, M.; Ghasemi, S.; Ahmadkhani, S.; Alidoosti, M.; Esfahani, D.N.; Peeters, F.M.; Neek-Amal, M. |
Title |
Electronic properties of oxidized graphene : effects of strain and an electric field on flat bands and the energy gap |
Type |
A1 Journal article |
Year |
2021 |
Publication |
The journal of physical chemistry letters |
Abbreviated Journal |
J Phys Chem Lett |
Volume |
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Issue |
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Pages |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
A multiscale modeling and simulation approach, including first-principles calculations, ab initio molecular dynamics simulations, and a tight binding approach, is employed to study band flattening of the electronic band structure of oxidized monolayer graphene. The width offlat bands can be tuned by strain, the external electric field, and the density of functional groups and their distribution. A transition to a conducting state is found for monolayer graphene with impurities when it is subjected to an electric field of similar to 1.0 V/angstrom. Several parallel impurity-induced flat bands appear in the low-energy spectrum of monolayer graphene when the number of epoxy groups is changed. The width of the flat band decreases with an increase in tensile strain but is independent of the electric field strength. Here an alternative and easy route for obtaining band flattening in thermodynamically stable functionalized monolayer graphene is introduced. Our work discloses a new avenue for research on band flattening in monolayer graphene. |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000737988100001 |
Publication Date |
2021-12-27 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1948-7185 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
9.353 |
Times cited |
7 |
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 9.353 |
Call Number |
UA @ admin @ c:irua:184725 |
Serial |
6987 |
Permanent link to this record |
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Author |
Pandey, T.; Covaci, L.; Milošević, M.V.; Peeters, F.M. |
Title |
Flexoelectricity and transport properties of phosphorene nanoribbons under mechanical bending |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
103 |
Issue |
23 |
Pages |
235406 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We examine from first principles the flexoelectric properties of phosphorene nanoribbons under mechanical bending along armchair and zigzag directions. In both cases we find that the radial polarization depends linearly on the strain gradient. The flexoelectricity along the armchair direction is over 40% larger than along the zigzag direction. The obtained flexoelectric coefficients of phosphorene are four orders of magnitude larger than those of graphene and comparable to transition metal dichalcogenides. Analysis of charge density shows that the flexoelectricity mainly arises from the pz orbitals of phosphorus atoms. The electron mobilities in bent phosphorene can be enhanced by over 60% along the armchair direction, which is significantly higher than previous reports of mobility tuned by uniaxial strain. Our results indicate phosphorene is a candidate for a two-dimensional material applicable in flexible-electronic devices. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000657129800006 |
Publication Date |
2021-06-02 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
12 |
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 3.836 |
Call Number |
UA @ admin @ c:irua:179109 |
Serial |
6996 |
Permanent link to this record |
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Author |
Yagmurcukardes, M.; Sozen, Y.; Baskurt, M.; Peeters, F.M.; Sahin, H. |
Title |
Interface-dependent phononic and optical properties of GeO/MoSO heterostructures |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
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Issue |
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Pages |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
The interface-dependent electronic, vibrational, piezoelectric, and optical properties of van der Waals heterobilayers, formed by buckled GeO (b-GeO) and Janus MoSO structures, are investigated by means of first-principles calculations. The electronic band dispersions show that O/Ge and S/O interface formations result in a type-II band alignment with direct and indirect band gaps, respectively. In contrast, O/O and S/Ge interfaces give rise to the formation of a type-I band alignment with an indirect band gap. By considering the Bethe-Salpeter equation (BSE) on top of G(0)W(0) approximation, it is shown that different interfaces can be distinguished from each other by means of the optical absorption spectra as a consequence of the band alignments. Additionally, the low- and high-frequency regimes of the Raman spectra are also different for each interface type. The alignment of the individual dipoles, which is interface-dependent, either weakens or strengthens the net dipole of the heterobilayers and results in tunable piezoelectric coefficients. The results indicate that the possible heterobilayers of b-GeO/MoSO asymmetric structures possess various electronic, optical, and piezoelectric properties arising from the different interface formations and can be distinguished by means of various spectroscopic techniques. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000738899600001 |
Publication Date |
2021-12-09 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2040-3364 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
7.367 |
Times cited |
5 |
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 7.367 |
Call Number |
UA @ admin @ c:irua:184722 |
Serial |
6998 |
Permanent link to this record |
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Author |
Varjovi, M.J.; Yagmurcukardes, M.; Peeters, F.M.; Durgun, E. |
Title |
Janus two-dimensional transition metal dichalcogenide oxides: First-principles investigation of WXO monolayers with X = S, Se, and Te |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
103 |
Issue |
19 |
Pages |
195438 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Structural symmetry breaking in two-dimensional materials can lead to superior physical properties and introduce an additional degree of piezoelectricity. In the present paper, we propose three structural phases (1H, 1T, and 1T') of Janus WXO (X = S, Se, and Te) monolayers and investigate their vibrational, thermal, elastic, piezoelectric, and electronic properties by using first-principles methods. Phonon spectra analysis reveals that while the 1H phase is dynamically stable, the 1T phase exhibits imaginary frequencies and transforms to the distorted 1T' phase. Ab initio molecular dynamics simulations confirm that 1H- and 1T'-WXO monolayers are thermally stable even at high temperatures without any significant structural deformations. Different from binary systems, additional Raman active modes appear upon the formation of Janus monolayers. Although the mechanical properties of 1H-WXO are found to be isotropic, they are orientation dependent for 1T'-WXO. It is also shown that 1H-WXO monolayers are indirect band-gap semiconductors and the band gap narrows down the chalcogen group. Except 1T'-WSO, 1T'-WXO monolayers have a narrow band gap correlated with the Peierls distortion. The effect of spin-orbit coupling on the band structure is also examined for both phases and the alteration in the band gap is estimated. The versatile mechanical and electronic properties of Janus WXO monolayers together with their large piezoelectric response imply that these systems are interesting for several nanoelectronic applications. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000655902600004 |
Publication Date |
2021-05-26 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
78 |
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 3.836 |
Call Number |
UA @ admin @ c:irua:179050 |
Serial |
7000 |
Permanent link to this record |
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Author |
Pandey, T.; Peeters, F.M.; Milošević, M.V. |
Title |
Pivotal role of magnetic ordering and strain in lattice thermal conductivity of chromium-trihalide monolayers |
Type |
A1 Journal article |
Year |
2022 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
Volume |
9 |
Issue |
1 |
Pages |
015034 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Understanding the coupling between spin and phonons is critical for controlling the lattice thermal conductivity (kappa ( l )) in magnetic materials, as we demonstrate here for CrX3 (X = Br and I) monolayers. We show that these compounds exhibit large spin-phonon coupling (SPC), dominated by out-of-plane vibrations of Cr atoms, resulting in significantly different phonon dispersions in ferromagnetic (FM) and paramagnetic (PM) phases. Lattice thermal conductivity calculations provide additional evidence for strong SPC, where particularly large kappa ( l ) is found for the FM phase. Most strikingly, PM and FM phases exhibit radically different behavior with tensile strain, where kappa ( l ) increases with strain for the PM phase, and strongly decreases for the FM phase-as we explain through analysis of phonon lifetimes and scattering rates. Taken all together, we uncover the high significance of SPC on the phonon transport in CrX3 monolayers, a result extendable to other 2D magnetic materials, that will be useful in further design of thermal spin devices. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000735170300001 |
Publication Date |
2021-12-13 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
2053-1583 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
5.5 |
Times cited |
2 |
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 5.5 |
Call Number |
UA @ admin @ c:irua:184642 |
Serial |
7010 |
Permanent link to this record |
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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. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000678811100007 |
Publication Date |
2021-07-26 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
14 |
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 3.836 |
Call Number |
UA @ admin @ c:irua:180404 |
Serial |
7013 |
Permanent link to this record |
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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 |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000716024400001 |
Publication Date |
2021-10-22 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
7 |
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 4.123 |
Call Number |
UA @ admin @ c:irua:184075 |
Serial |
7020 |
Permanent link to this record |
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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. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000677722700001 |
Publication Date |
2021-07-21 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
4.123 |
Times cited |
4 |
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 4.123 |
Call Number |
UA @ admin @ c:irua:180385 |
Serial |
7022 |
Permanent link to this record |
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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. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000720372500002 |
Publication Date |
2021-11-15 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2331-7019 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.808 |
Times cited |
2 |
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 4.808 |
Call Number |
UA @ admin @ c:irua:184063 |
Serial |
7028 |
Permanent link to this record |
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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. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000670329600003 |
Publication Date |
2021-05-14 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0038-1098 |
ISBN |
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Additional Links |
UA library record; WoS full record |
Impact Factor |
1.554 |
Times cited |
|
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 1.554 |
Call Number |
UA @ admin @ c:irua:179762 |
Serial |
7037 |
Permanent link to this record |
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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 |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000648729800057 |
Publication Date |
2021-03-26 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0008-6223 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.337 |
Times cited |
11 |
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 6.337 |
Call Number |
UA @ admin @ c:irua:179033 |
Serial |
7039 |
Permanent link to this record |
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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. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000641719700001 |
Publication Date |
2021-04-15 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
1 |
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 4.123 |
Call Number |
UA @ admin @ c:irua:178252 |
Serial |
7043 |
Permanent link to this record |
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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 |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000766276000010 |
Publication Date |
2022-01-24 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1530-437x; 1558-1748 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.3 |
Times cited |
4 |
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 4.3 |
Call Number |
UA @ admin @ c:irua:187257 |
Serial |
7126 |
Permanent link to this record |
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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 |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000832277500001 |
Publication Date |
2022-07-13 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
7 |
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 3.7 |
Call Number |
UA @ admin @ c:irua:189515 |
Serial |
7140 |
Permanent link to this record |
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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. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
|
Language |
|
Wos |
000806548600006 |
Publication Date |
2022-03-04 |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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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 |
2 |
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
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 |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000857051700007 |
Publication Date |
2022-07-20 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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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 ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 3.3 |
Call Number |
UA @ admin @ c:irua:191500 |
Serial |
7148 |
Permanent link to this record |
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|
|
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 |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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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 |
5 |
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 6.7 |
Call Number |
UA @ admin @ c:irua:189505 |
Serial |
7196 |
Permanent link to this record |
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|
|
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 |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000868911500004 |
Publication Date |
2022-09-28 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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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 |
3 |
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
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 |
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|
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 |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000955986000006 |
Publication Date |
2023-03-17 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
Edition |
|
ISSN |
2470-0053 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.4 |
Times cited |
1 |
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 2.4; 2023 IF: 2.366 |
Call Number |
UA @ admin @ c:irua:196089 |
Serial |
7586 |
Permanent link to this record |
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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 |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000968650900001 |
Publication Date |
2023-02-01 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
0031-9007; 1079-7114 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
8.6 |
Times cited |
7 |
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 8.6; 2023 IF: 8.462 |
Call Number |
UA @ admin @ c:irua:196742 |
Serial |
8817 |
Permanent link to this record |
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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 |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001041124900001 |
Publication Date |
2023-07-26 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
2050-7526; 2050-7534 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
6.4 |
Times cited |
1 |
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 6.4; 2023 IF: 5.256 |
Call Number |
UA @ admin @ c:irua:198296 |
Serial |
8821 |
Permanent link to this record |
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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 |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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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 |
3.3 |
Times cited |
2 |
Open Access ![sorted by Open Access field, ascending order (up)](img/sort_asc.gif) |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 3.3; 2024 IF: 2.292 |
Call Number |
UA @ admin @ c:irua:202125 |
Serial |
9008 |
Permanent link to this record |