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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 (down) 141 Issue Pages 115212-115216
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract We conduct ballistic transport calculations to study the electronic transport properties of diazatriptycene molecule which can be self-assembled on metallic surfaces with uniform coverage and upright orientation of the functional head group. Due to its structural asymmetry, the molecule shows a clear current rectification, where the level of the rectification depends on the nature of the head group. For example, current rectification can be increased by more than a factor of 2 by anchoring the molecules to the electrode by CN functional group or introducing insulating CH2 group between the thiol end group and the adjacent phenyl ring. Our findings show the possibility of creating self-assembled monolayer of DAT molecules with controlled electronic transport properties through functionalization of the head group.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000806548600006 Publication Date 2022-03-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1386-9477 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.3 Times cited 1 Open Access Not_Open_Access
Notes Approved Most recent IF: 3.3
Call Number UA @ admin @ c:irua:189041 Serial 7147
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Author Singh, S.K.; Neek-Amal, M.; Peeters, F.M.
Title Electronic properties of graphene nano-flakes : energy gap, permanent dipole, termination effect, and Raman spectroscopy Type A1 Journal article
Year 2014 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume (down) 140 Issue 7 Pages 074304-74309
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The electronic properties of graphene nano-flakes (GNFs) with different edge passivation are investigated by using density functional theory. Passivation with F and H atoms is considered: C-Nc X-Nx (X = F or H). We studied GNFs with 10 < N-c < 56 and limit ourselves to the lowest energy configurations. We found that: (i) the energy difference Delta between the highest occupied molecular orbital and the lowest unoccupied molecular orbital decreases with N-c, (ii) topological defects (pentagon and heptagon) break the symmetry of the GNFs and enhance the electric polarization, (iii) the mutual interaction of bilayer GNFs can be understood by dipole-dipole interaction which were found sensitive to the relative orientation of the GNFs, (iv) the permanent dipoles depend on the edge terminated atom, while the energy gap is independent of it, and (v) the presence of heptagon and pentagon defects in the GNFs results in the largest difference between the energy of the spin-up and spin-down electrons which is larger for the H-passivated GNFs as compared to F-passivated GNFs. Our study shows clearly the effect of geometry, size, termination, and bilayer on the electronic properties of small GNFs. This study reveals important features of graphene nano-flakes which can be detected using Raman spectroscopy. (C) 2014 AIP Publishing LLC.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000332039900020 Publication Date 2014-02-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606;1089-7690; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.965 Times cited 30 Open Access
Notes ; This work was supported by the EU-Marie Curie IIF postdoctoral Fellowship/ 299855 (for M. N.-A.), the ESF-EuroGRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-Vl), and the Methusalem Foundation of the Flemish Government. ; Approved Most recent IF: 2.965; 2014 IF: 2.952
Call Number UA @ lucian @ c:irua:115857 Serial 1002
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Author Berdiyorov, G.R.; Milošević, M.V.; Peeters, F.M.
Title The structure and manipulation of vortex states in a superconducting square with 2 × 2 blind holes Type A1 Journal article
Year 2005 Publication Journal of low temperature physics Abbreviated Journal J Low Temp Phys
Volume (down) 139 Issue 1 Pages 229-238
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York Editor
Language Wos 000228853900021 Publication Date 2005-04-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-2291;1573-7357; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.3 Times cited 4 Open Access
Notes Approved Most recent IF: 1.3; 2005 IF: 0.753
Call Number UA @ lucian @ c:irua:57246 Serial 3284
Permanent link to this record
 
 
Author Milošević, M.V.; Peeters, F.M.
Title Vortex-antivortex lattices in superconducting films with magnetic pinning arrays Type A1 Journal article
Year 2005 Publication Journal of low temperature physics Abbreviated Journal J Low Temp Phys
Volume (down) 139 Issue 1 Pages 257-272
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York Editor
Language Wos Publication Date 2005-04-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-2291;1573-7357; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.3 Times cited 12 Open Access
Notes Approved Most recent IF: 1.3; 2005 IF: 0.753
Call Number UA @ lucian @ c:irua:57245 Serial 3853
Permanent link to this record
 
 
Author Xiao, H.; Zhang, Z.; Xu, W.; Wang, Q.; Xiao, Y.; Ding, L.; Huang, J.; Li, H.; He, B.; Peeters, F.M.
Title Terahertz optoelectronic properties of synthetic single crystal diamond Type A1 Journal article
Year 2023 Publication Diamond and related materials Abbreviated Journal
Volume (down) 139 Issue Pages 110266-110268
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract A systematic investigation is undertaken for studying the optoelectronic properties of single crystal diamond (SCD) grown by microwave plasma chemical vapor deposition (MPCVD). It is indicated that, without intentional doping and surface treatment during the sample growth, the terahertz (THz) optical conduction in SCD is mainly affected by surface H-terminations, -OH-, O- and N-based functional groups. By using THz time-domain spectroscopy (TDS), we measure the transmittance, the complex dielectric constant and optical conductivity σ(ω) of SCD. We find that SCD does not show typical semiconductor characteristics in THz regime, where σ(ω) cannot be described rightly by the conventional Drude formula. Via fitting the real and imaginary parts of σ(ω) to the Drude-Smith formula, the ratio of the average carrier density to the effective electron mass γ = ne/m*, the electronic relaxation time τ and the electronic backscattering or localization factor can be determined optically. The temperature dependence of these parameters is examined. From the temperature dependence of γ, a metallic to semiconductor transition is observed at about T = 10 K. The temperature dependence of τ is mainly induced by electron coupling with acoustic-phonons and there is a significant effect of photon-induced electron backscattering or localization in SCD. This work demonstrates that THz TDS is a powerful technique in studying SCD which contains H-, N- and O-based bonds and has low electron density and high dc resistivity. The results obtained from this study can benefit us to gain an in-depth understanding of SCD and may provide new guidance for the application of SCD as electronic, optical and optoelectronic materials.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 2023-08-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0925-9635 ISBN Additional Links UA library record
Impact Factor 4.1 Times cited Open Access
Notes Approved Most recent IF: 4.1; 2023 IF: 2.561
Call Number UA @ admin @ c:irua:200920 Serial 9103
Permanent link to this record
 
 
Author Xiao, H.; Wen, H.; Xu, W.; Cheng, Y.; Zhang, J.; Cheng, X.; Xiao, Y.; Ding, L.; Li, H.; He, B.; Peeters, F.M.
Title Terahertz magneto-optical properties of Nitrogen-doped diamond Type A1 Journal article
Year 2024 Publication Infrared physics and technology Abbreviated Journal
Volume (down) 138 Issue Pages 105237-105239
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Nitrogen-doped diamond (N-D) is one of the most important carbon-based electronic and optical materials. Here we study the terahertz (THz) magneto-optical (MO) properties of N-D grown by microwave plasma-enhanced chemical vapor deposition. The optical microscope, SEM, XRD, Raman spectrum, FTIR spectroscopy and XPS are used for the characterization of N-D samples. Applying THz time-domain spectroscopy (TDS), in combination with the polarization test and the presence of magnetic field in Faraday geometry, THz MO transmissions through N-D are measured from 0 to 8 T at 80 K. The complex right- and left-handed circular transmission coefficients and MO conductivities for N-D are obtained accordingly. Through fitting the experimental results with theoretical formulas of the dielectric constant and MO conductivities for an electron gas, we are able to determine magneto-optically the key electronic parameters of N-D, such as the static dielectric constant epsilon b, the electron density ne, the electronic relaxation time tau, the electronic localization factor alpha and, particularly, the effective electron mass m* obtained under non-resonant condition. The dependence of these parameters upon magnetic field is examined and analyzed. We find that the MO conductivities of N-D can be described rightly by the MO Drude-Smith formulas developed by us previously. It is shown that N-doping and the presence of the magnetic field can lead towards the larger epsilon b and heavier m* in diamond, while ne/tau/alpha in N-D decreases/increases/decreases with increasing magnetic field. The results obtained from this work are benefit to us in gaining an in-depth understanding of the electronic and optoelectronic properties of N-D.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001200173100001 Publication Date 2024-02-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1350-4495 ISBN Additional Links UA library record; WoS full record
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:205523 Serial 9178
Permanent link to this record
 
 
Author Zhou, S.; Zhang, C.; Xu, W.; Zhang, J.; Xiao, Y.; Ding, L.; Wen, H.; Cheng, X.; Hu, C.; Li, H.; Li, X.; Peeters, F.M.
Title Observation of temperature induced phase transitions in TiO superconducting thin film via infrared measurement Type A1 Journal article
Year 2024 Publication Infrared physics and technology Abbreviated Journal
Volume (down) 137 Issue Pages 105160-105169
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract In contrast to conventional polycrystalline titanium oxide (TiO), it was found recently that the superconducting transition temperature Tc can be significantly enhanced from about 2 K to 7.4 K in cubic TiO thin films grown epitaxially on alpha-Al2O3 substrates. This kind of TiO film is also expected to have distinctive optoelectronic properties, which are still not very clear up to now. Herein, by using infrared (IR) reflection measurement we investigate the temperature-dependent optoelectronic response of a cubic TiO thin film, in which temperature induced phase transitions are observed. The semiconductor-, metallic- and semiconductor-like electronic phases of this superconducting film are found in the temperature regimes from 10 to 110 K, 110 to 220 K and above 220 K, respectively. The results obtained optically are consistent with those measured by transport experiment. Furthermore, based on an improved reflection model developed here, we extract the complex optical conductivity of the cubic TiO thin film. We are able to approximately determine the characteristic parameters (e.g., effective electron mass, carrier density, scattering time, etc.) for different electronic phases by fitting the optical conductivity with the modified Lorentz formula. These results not only deepen our understanding of the fundamental physics for cubic TiO thin films but also may find applications in optoelectronic devices based on superconductors.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001170490200001 Publication Date 2024-01-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1350-4495 ISBN Additional Links UA library record; WoS full record
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:204853 Serial 9162
Permanent link to this record
 
 
Author Duran, T.A.; Yayak, Y.O.; Aydin, H.; Peeters, F.M.; Yagmurcukardes, M.
Title A perspective on the state-of-the-art functionalized 2D materials Type A1 Journal article
Year 2023 Publication Journal of applied physics Abbreviated Journal
Volume (down) 134 Issue 12 Pages 120901-120929
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Two-dimensional (2D) ultra-thin materials are more crucial than their bulk counterparts for the covalent functionalization of their surface owing to atomic thinness, large surface-to-volume ratio, and high reactivity of surface atoms having unoccupied orbitals. Since the surface of a 2D material is composed of atoms having unoccupied orbitals, covalent functionalization enables one to improve or precisely modify the properties of the ultra-thin materials. Chemical functionalization of 2D materials not only modifies their intrinsic properties but also makes them adapted for nanotechnology applications. Such engineered materials have been used in many different applications with their improved properties. In the present Perspective, we begin with a brief history of functionalization followed by the introduction of functionalized 2D materials. Our Perspective is composed of the following sections: the applications areas of 2D graphene and graphene oxide crystals, transition metal dichalcogenides, and in-plane anisotropic black phosphorus, all of which have been widely used in different nanotechnology applications. Finally, our Perspectives on the future directions of applications of functionalized 2D materials are given. The present Perspective sheds light on the current progress in nanotechnological applications of engineered 2D materials through surface functionalization.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001087770500008 Publication Date
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.2 Times cited Open Access
Notes Approved Most recent IF: 3.2; 2023 IF: 2.068
Call Number UA @ admin @ c:irua:201281 Serial 9000
Permanent link to this record
 
 
Author Liu, J.; Xu, W.; Xiao, Y.M.; Ding, L.; Li, H.W.; Peeters, F.M.
Title Optical spectrum of n-type and p-type monolayer MoS₂ in the presence of proximity-induced interactions Type A1 Journal article
Year 2023 Publication Journal of applied physics Abbreviated Journal
Volume (down) 134 Issue 22 Pages 224301-224307
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract In this paper, we examined the effects of proximity-induced interactions such as Rashba spin-orbit coupling and effective Zeeman fields (EZFs) on the optical spectrum of n-type and p-type monolayer (ML)-MoS2. The optical conductivity is evaluated using the standard Kubo formula under random-phase approximation by including the effective electron-electron interaction. It has been found that there exist two absorption peaks in n-type ML-MoS2 and two knife shaped absorptions in p-type ML-MoS2, which are contributed by the inter-subband spin-flip electronic transitions within conduction and valence bands at valleys K and K ' with a lifted valley degeneracy. The optical absorptions in n-type and p-type ML-MoS 2 occur in THz and infrared radiation regimes and the position, height, and shape of them can be effectively tuned by Rashba parameter, EZF parameters, and carrier density. The interesting theoretical predictions in this study would be helpful for the experimental observation of the optical absorption in infrared to THz bandwidths contributed by inter-subband spin-flip electronic transitions in a lifted valley degeneracy monolayer transition metal dichalcogenides system. The obtained results indicate that ML-MoS2 with the platform of proximity interactions make it a promising infrared and THz material for optics and optoelectronics.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001135684400003 Publication Date 2023-12-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.2 Times cited Open Access
Notes Approved Most recent IF: 3.2; 2023 IF: 2.068
Call Number UA @ admin @ c:irua:202777 Serial 9069
Permanent link to this record
 
 
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 ArticleUA
Year 2024 Publication Physical Review Letters Abbreviated Journal Phys. Rev. Lett.
Volume (down) 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
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 2024-04-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0031-9007 ISBN Additional Links
Impact Factor 8.6 Times cited Open Access
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
 
 
Author Verbist, G.; Peeters, F.M.; Devreese, J.T.
Title Extended stability region for large bipolarons through interaction with multiple phonon branches Type A1 Journal article
Year 1992 Publication Ferroelectrics Abbreviated Journal Ferroelectrics
Volume (down) 130 Issue 1-3 Pages 27-34
Keywords A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Abstract The large (bi)polaron is investigated for the case where the electron interacts with multiple LO-phonon branches. Explicit expressions for the groundstate energy and the effective mass are obtained within the Feynman polaron model approximation and they are applied to the material SrTiO3. The results of an effective LO-phonon branch approximation are compared with the results in which all LO-phonon branches are explicitly included. We show how the stability region for large bipolaron formation is enlarged when the electrons interact with multiple LO-phonon branches. The possible relevance of this result for the high-T(c) superconductors is pointed out.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos A1992JV42600004 Publication Date 2011-03-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0015-0193;1563-5112; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 0.469 Times cited 19 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:103065 Serial 1157
Permanent link to this record
 
 
Author Milošević, M.V.; Yampolskii, S.V.; Peeters, F.M.
Title The vortex-magnetic dipole interaction in the London approximation Type A1 Journal article
Year 2003 Publication Journal of low temperature physics Abbreviated Journal J Low Temp Phys
Volume (down) 130 Issue 3/4 Pages 321-331
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York Editor
Language Wos 000180742900014 Publication Date 2003-03-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-2291; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.3 Times cited 3 Open Access
Notes Approved Most recent IF: 1.3; 2003 IF: 1.171
Call Number UA @ lucian @ c:irua:44987 Serial 3868
Permanent link to this record
 
 
Author Milošević, M.V.; Peeters, F.M.
Title Vortex matter in the presence of magnetic pinning centra Type A1 Journal article
Year 2003 Publication Journal of low temperature physics Abbreviated Journal J Low Temp Phys
Volume (down) 130 Issue 3/4 Pages 311-320
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York Editor
Language Wos 000180742900013 Publication Date 2003-03-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-2291; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.3 Times cited 3 Open Access
Notes Approved Most recent IF: 1.3; 2003 IF: 1.171
Call Number UA @ lucian @ c:irua:44988 Serial 3875
Permanent link to this record
 
 
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 (down) 130 Issue 5 Pages 057001-57006
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract A supersolid, a counterintuitive quantum state in which a rigid lattice of particles flows without resistance, has to date not been unambiguously realized. Here we reveal a supersolid ground state of excitons in a double-layer semiconductor heterostructure over a wide range of layer separations outside the focus of recent experiments. This supersolid conforms to the original Chester supersolid with one exciton per supersolid site, as distinct from the alternative version reported in cold-atom systems of a periodic density modulation or clustering of the superfluid. We provide the phase diagram augmented by the supersolid. This new phase appears at layer separations much smaller than the predicted exciton normal solid, and it persists up to a solid-solid transition where the quantum phase coherence collapses. The ranges of layer separations and exciton densities in our phase diagram are well within reach of the current experimental capabilities.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000968650900001 Publication Date 2023-02-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0031-9007; 1079-7114 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.6 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 8.6; 2023 IF: 8.462
Call Number UA @ admin @ c:irua:196742 Serial 8817
Permanent link to this record
 
 
Author Piacente, G.; Schweigert, I.V.; Betouras, J.J.; Peeters, F.M.
Title Structural properties and melting of a quasi-one dimensional classical Wigner crystal Type A1 Journal article
Year 2003 Publication Solid state communications Abbreviated Journal Solid State Commun
Volume (down) 128 Issue 2-3 Pages 57-61
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The structural and melting properties of a quasi-one dimensional system of charged particles, interacting through a screened Coulomb potential are investigated. Depending on the density and the screening length, the system crystallizes in different lattice structures. The structural phase transitions between them are of first or second order. The melting of the system is studied through Monte Carlo simulations and reentrant behavior as a function of density is observed as well as evidence of anisotropic melting. (C) 2003 Published by Elsevier Ltd.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000185533100004 Publication Date 2003-08-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0038-1098; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.554 Times cited 9 Open Access
Notes Approved Most recent IF: 1.554; 2003 IF: 1.602
Call Number UA @ lucian @ c:irua:102790 Serial 3253
Permanent link to this record
 
 
Author Topalovic, D.B.; Arsoski, V.V.; Tadic, M.Z.; Peeters, F.M.
Title Asymmetric versus symmetric HgTe/CdxHg1-x Te double quantum wells: Bandgap tuning without electric field Type A1 Journal article
Year 2020 Publication Journal Of Applied Physics Abbreviated Journal J Appl Phys
Volume (down) 128 Issue 6 Pages 064301-64308
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We investigate the electron states in double asymmetric HgTe / Cd x Hg 1 – x Te quantum wells grown along the [ 001 ] direction. The subbands are computed by means of the envelope function approximation applied to the eight-band Kane k . mml:mspace width=“.1em”mml:mspace p model. The asymmetry of the confining potential of the double quantum wells results in a gap opening, which is absent in the symmetric system where it can only be induced by an applied electric field. The bandgap and the subbands are affected by spin-orbit coupling, which is a consequence of the asymmetry of the confining potential. The electron-like and hole-like states are mainly confined in different quantum wells, and the enhanced hybridization between them opens a spin-dependent hybridization gap at a finite in-plane wavevector. We show that both the ratio of the widths of the two quantum wells and the mole fraction of the C d x H g 1 – x Te barrier control both the energy gap between the hole-like states and the hybridization gap. The energy subbands are shown to exhibit inverted ordering, and therefore, a nontrivial topological phase could emerge in the system.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000561339300001 Publication Date 2020-08-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.2 Times cited 3 Open Access
Notes ; This research was funded by the Ministry of Education, Science and Technological Development of the Republic of Serbia and the Flemish Science Foundation (FWO-Vl). ; Approved Most recent IF: 3.2; 2020 IF: 2.068
Call Number UA @ admin @ c:irua:171146 Serial 6453
Permanent link to this record
 
 
Author Li, Q.N.; Xu, W.; Xiao, Y.M.; Ding, L.; Van Duppen, B.; Peeters, F.M.
Title Optical absorption window in Na₃Bi based three-dimensional Dirac electronic system Type A1 Journal article
Year 2020 Publication Journal Of Applied Physics Abbreviated Journal J Appl Phys
Volume (down) 128 Issue 15 Pages 155707
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We present a detailed theoretical study of the optoelectronic properties of a Na3Bi based three-dimensional Dirac electronic system (3DDES). The optical conductivity is evaluated using the energy-balance equation derived from a Boltzmann equation, where the electron Hamiltonian is taken from a simplified k . p approach. We find that for short-wavelength irradiation, the optical absorption in Na3Bi is mainly due to inter-band electronic transitions. In contrast to the universal optical conductance observed for graphene, the optical conductivity for Na3Bi based 3DDES depends on the radiation frequency but not on temperature, carrier density, and electronic relaxation time. In the radiation wavelength regime of about 5 mu m, < lambda < 200 mu m, an optical absorption window is found. This is similar to what is observed in graphene. The position and width of the absorption window depend on the direction of the light polarization and sensitively on temperature, carrier density, and electronic relaxation time. Particularly, we demonstrate that the inter-band optical absorption channel can be switched on and off by applying the gate voltage. This implies that similar to graphene, Na3Bi based 3DDES can also be applied in infrared electro-optical modulators. Our theoretical findings are helpful in gaining an in-depth understanding of the basic optoelectronic properties of recently discovered 3DDESs.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000585807400004 Publication Date 2020-10-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.2 Times cited Open Access
Notes ; This work was supported by the National Natural Science Foundation of China (NNSFC Nos. U1930116, U1832153, 11764045, 11574319, and 11847054) and the Center of Science and Technology of Hefei Academy of Science (No. 2016FXZY002). Applied Basic Research Foundation of Department of Science and Technology of Yunnan Province (No. 2019FD134), the Department of Education of Yunnan Province (No. 2018JS010), the Young Backbone Teachers Training Program of Yunnan University, and the Department of Science and Technology of Yunnan Province are acknowledged. ; Approved Most recent IF: 3.2; 2020 IF: 2.068
Call Number UA @ admin @ c:irua:173591 Serial 6571
Permanent link to this record
 
 
Author Nakhaee, M.; Ketabi, S.A.; Peeters, F.M.
Title Machine learning approach to constructing tight binding models for solids with application to BiTeCl Type A1 Journal article
Year 2020 Publication Journal Of Applied Physics Abbreviated Journal J Appl Phys
Volume (down) 128 Issue 21 Pages 215107
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Finding a tight-binding (TB) model for a desired solid is always a challenge that is of great interest when, e.g., studying transport properties. A method is proposed to construct TB models for solids using machine learning (ML) techniques. The approach is based on the LCAO method in combination with Slater-Koster (SK) integrals, which are used to obtain optimal SK parameters. The lattice constant is used to generate training examples to construct a linear ML model. We successfully used this method to find a TB model for BiTeCl, where spin-orbit coupling plays an essential role in its topological behavior.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000597311900001 Publication Date 2020-12-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.2 Times cited 2 Open Access
Notes ; This work was supported by the Methusalem program of the Flemish government and was partially supported by BOF (UAntwerpen Grant Reference No. ADPERS/BAP/RS/ 2019). We would like to thank one of the anonymous referees for assisting us in making the paper more accessible to the reader. ; Approved Most recent IF: 3.2; 2020 IF: 2.068
Call Number UA @ admin @ c:irua:174380 Serial 6691
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Author Lavor, I.R.; da Costa, D.R.; Covaci, L.; Milošević, M.V.; Peeters, F.M.; Chaves, A.
Title Zitterbewegung of moiré excitons in twisted MoS₂/WSe₂ heterobilayers Type A1 Journal article
Year 2021 Publication Physical review letters Abbreviated Journal
Volume (down) 127 Issue 10 Pages 106801
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract The moire pattern observed in stacked noncommensurate crystal lattices, such as heterobilayers of transition metal dichalcogenides, produces a periodic modulation of their band gap. Excitons subjected to this potential landscape exhibit a band structure that gives rise to a quasiparticle dubbed the moire exciton. In the case of MoS2/WSe2 heterobilayers, the moire trapping potential has honeycomb symmetry and, consequently, the moire exciton band structure is the same as that of a Dirac-Weyl fermion, whose mass can be further tuned down to zero with a perpendicularly applied field. Here we show that, analogously to other Dirac-like particles, the moire exciton exhibits a trembling motion, also known as Zitterbewegung, whose long timescales are compatible with current experimental techniques for exciton dynamics. This promotes the study of the dynamics of moire excitons in van der Waals heterostructures as an advantageous solid-state platform to probe Zitterbewegung, broadly tunable by gating and interlayer twist angle.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000692200800020 Publication Date 2021-08-31
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1079-7114 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 4 Open Access OpenAccess
Notes Approved Most recent IF: NA
Call Number UA @ admin @ c:irua:181599 Serial 6896
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Author Bafekry, A.; Shayesteh, S.F.; Ghergherehchi, M.; Peeters, F.M.
Title Tuning the bandgap and introducing magnetism into monolayer BC3 by strain/defect engineering and adatom/molecule adsorption Type A1 Journal article
Year 2019 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume (down) 126 Issue 14 Pages 144304
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using first-principles calculations, we study the structural, electronic, and optical properties of pristine BC3. Our results show that BC3 is a semiconductor which can be useful in optoelectronic device applications. Furthermore, we found that the electronic properties of BC3 can be modified by strain and the type of edge states. With increasing thickness, the indirect bandgap decreases from 0.7 eV (monolayer) to 0.27 eV (bulk). Upon uniaxial tensile strain along the armchair and zigzag directions, the bandgap slightly decreases, and with increasing uniaxial strain, the bandgap decreases, and when reaching -8%, a semiconductor-to-metal transition occurs. By contrast, under biaxial strain, the bandgap increases to 1.2 eV in +8% and decreases to zero in -8%. BC3 nanoribbons with different widths exhibit magnetism at the zigzag edges, while, at the armchair edges, they become semiconductor, and the bandgap is in the range of 1.0-1.2 eV. Moreover, we systematically investigated the effects of adatoms/molecule adsorption and defects on the structural, electronic, and magnetic properties of BC3. The adsorption of various adatoms and molecules as well as topological defects (vacancies and Stone-Wales defects) can modify the electronic properties. Using these methods, one can tune BC3 into a metal, half-metal, ferromagnetic-metal, and dilute-magnetic semiconductor or preserve its semiconducting character. Published under license by AIP Publishing.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000503995300019 Publication Date 2019-10-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.068 Times cited 48 Open Access
Notes Approved Most recent IF: 2.068
Call Number UA @ admin @ c:irua:165160 Serial 6328
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Author Bafekry, A.; Shayesteh, S.F.; Peeters, F.M.
Title Two-dimensional carbon nitride (2DCN) nanosheets : tuning of novel electronic and magnetic properties by hydrogenation, atom substitution and defect engineering Type A1 Journal article
Year 2019 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume (down) 126 Issue 21 Pages 215104
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract By employing first-principles calculations within the framework of density functional theory, we investigated the structural, electronic, and magnetic properties of graphene and various two-dimensional carbon-nitride (2DNC) nanosheets. The different 2DCN gives rise to diverse electronic properties such as metals (C3N2), semimetals (C4N and C9N4), half-metals (C4N3), ferromagnetic-metals (C9N7), semiconductors (C2N, C3N, C3N4, C6N6, and C6N8), spin-glass semiconductors (C10N9 and C14N12), and insulators (C2N2). Furthermore, the effects of adsorption and substitution of hydrogen atoms as well as N-vacancy defects on the electronic and magnetic properties are systematically studied. The introduction of point defects, including N vacancies, interstitial H impurity into graphene and different 2DCN crystals, results in very different band structures. Defect engineering leads to the discovery of potentially exotic properties that make 2DCN interesting for future investigations and emerging technological applications with precisely tailored properties. These properties can be useful for applications in various fields such as catalysis, energy storage, nanoelectronic devices, spintronics, optoelectronics, and nanosensors. Published under license by AIP Publishing.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000504007300023 Publication Date 2019-12-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.068 Times cited 57 Open Access
Notes Approved Most recent IF: 2.068
Call Number UA @ admin @ c:irua:165733 Serial 6329
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Author Milovanović, S.P.; Covaci, L.; Peeters, F.M.
Title Strain fields in graphene induced by nanopillar mesh Type A1 Journal article
Year 2019 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume (down) 125 Issue 8 Pages 082534
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The mechanical and electronic properties of a graphene membrane placed on top of a triangular superlattice of nanopillars are investigated. We use molecular dynamics simulations to access the deformation fields and the tight-binding approaches to calculate the electronic properties. Ripples form in the graphene layer that span across the unit cell, connecting neighboring pillars, in agreement with recent experiments. We find that the resulting pseudo-magnetic field (PMF) varies strongly across the unit cell. We investigate the dependence of PMF on unit cell boundary conditions, height of the pillars, and the strength of the van der Waals interaction between graphene and the substrate. We find direct correspondence with typical experiments on pillars, showing intrinsic “slack” in the graphene membrane. PMF values are confirmed by the local density of states calculations performed at different positions of the unit cell showing pseudo-Landau levels with varying spacings. Our findings regarding the relaxed membrane configuration and the induced strains are transferable to other flexible 2D membranes.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000460033800038 Publication Date 2019-01-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.068 Times cited 5 Open Access
Notes ; S.P.M. is supported by the Flemish Science Foundation (FWO). ; Approved Most recent IF: 2.068
Call Number UA @ admin @ c:irua:158605 Serial 5231
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Author Chen, Q.; Li, L.L.; Peeters, F.M.
Title Inner and outer ring states of MoS2 quantum rings : energy spectrum, charge and spin currents Type A1 Journal article
Year 2019 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume (down) 125 Issue 24 Pages 244303
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We investigate the energy levels and persistent currents of MoS2 quantum rings having different shapes and edge types in the presence of a perpendicular magnetic field by means of the tight-binding approach. We find states localized at the inner and outer boundaries of the ring. These energy levels exhibit different magnetic field dependences for the inner and outer ring states due to their different localization properties. They both exhibit the usual Aharanov-Bohm oscillations but with different oscillation periods. In the presence of spin-orbit coupling, we show distinct spin and charge persistent currents for inner and outer ring states. We find well-defined spin currents with negligibly small charge currents. This is because the local currents of spin-up and -down states flow in opposite directions.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000474439600026 Publication Date 2019-06-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.068 Times cited 10 Open Access
Notes ; This work was supported by the Hunan Provincial Natural Science Foundation of China (Nos. 2015JJ2040, 2018JJ2080, and 2018JJ4047), the National Natural Science Foundation of China (NNSFC) (No. 51502087), the Scientific Research Fund of Hunan Provincial Education Department (Nos. 15A042, 15B056, and 17B060), and the Flemish Science Foundation (FWO-VI). ; Approved Most recent IF: 2.068
Call Number UA @ admin @ c:irua:161309 Serial 5417
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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 (down) 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.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000680445800055 Publication Date 2021-07-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 2 Open Access Not_Open_Access
Notes Approved Most recent IF: 4.536
Call Number UA @ admin @ c:irua:180455 Serial 6978
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Author Siriwardane, E.M.D.; Demiroglu, I.; Sevik, C.; Peeters, F.M.; Çakir, D.
Title Assessment of sulfur-functionalized MXenes for li-ion battery applications Type A1 Journal article
Year 2020 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
Volume (down) 124 Issue 39 Pages 21293-21304
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract The surface termination of MXenes greatly determines the electrochemical properties and ion kinetics on their surfaces. So far, hydroxyl-, oxygen-, and fluorine-terminated MXenes have been widely studied for energy storage applications. Recently, sulfur-functionalized MXene structures, which possess low diffusion barriers, have been proposed as candidate materials to enhance battery performance. We performed first-principles calculations on the structural, stability, electrochemical, and ion dynamic properties of Li-adsorbed sulfur-functionalized groups 3B, 4B, 5B, and 6B transition-metal (M)-based MXenes (i.e., M2CS2 with M = Sc, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W). We performed phonon calculations, which indicated that all of the above M2CS2 MXenes, except for Sc, are dynamically stable at T = 0 K. The ground-state structure of each M2CS2 monolayer depends on the type of M atom. For instance, while sulfur prefers to sit at the FCC site on Ti2CS2, it occupies the HCP site of Cr-based MXene. We determined the Li adsorption configurations at different concentrations using the cluster expansion method. The highest maximum open-circuit voltages were computed for the group 4B element (i.e., Ti, Zr, and Hf)-based M2CS2, which are larger than 2.1 V, while their average voltages are approximately 1 V. The maximum voltage for the group 6B element (i.e., Cr, Mo, W)-based M2CS2 is less than 1 V, and the average voltage is less than 0.71 V. We found that S functionalization is helpful for capacity improvements over the O-terminated MXenes. In this respect, the computed storage gravimetric capacity may reach up to 417.4 mAh/g for Ti2CS2 and 404.5 mAh/g for V2CS2. Ta-, Cr-, Mo-, and W-based M2CS2 MXenes show very low capacities, which are less than 100 mAh/g. The Li surface diffusion energy barriers for all of the considered MXenes are less than 0.22 eV, which is favorable for high charging and discharging rates. Finally, ab initio molecular dynamic simulations performed at 400 K and bond-length analysis with respect to Li concentration verify that selected promising systems are robust against thermally induced perturbations that may induce structural transformations or distortions and undesirable Li release.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000577151900008 Publication Date 2020-09-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.7 Times cited 15 Open Access
Notes ; Computational resources were provided by the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules Foundation. This work was supported, in part, by The Scientific and Technological Research Council of Turkey (TUBITAK) under contract no. 118F512 and the Air Force Office of Scientific Research under award no. FA9550-19-1-7048. This work was performed in part at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User. Use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under contract no. DE-AC02-06CH11357. This work was supported, in part, by The Scientific and Technological Research Council of Turkey (TUBITAK) under contract no. 118C026. ; Approved Most recent IF: 3.7; 2020 IF: 4.536
Call Number UA @ admin @ c:irua:172693 Serial 6452
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Author Mirzakhani, M.; Zarenia, M.; Peeters, F.M.
Title Edge states in gated bilayer-monolayer graphene ribbons and bilayer domain walls Type A1 Journal article
Year 2018 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume (down) 123 Issue 20 Pages 204301
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using the effective continuum model, the electron energy spectrum of gated bilayer graphene with a step-like region of decoupled graphene layers at the edge of the sample is studied. Different types of coupled-decoupled interfaces are considered, i.e., zigzag (ZZ) and armchair junctions, which result in significant different propagating states. Two non-valley-polarized conducting edge states are observed for ZZ type, which are mainly located around the ZZ-ended graphene layers. Additionally, we investigated both BA-BA and BA-AB domain walls in the gated bilayer graphene within the continuum approximation. Unlike the BA-BA domain wall, which exhibits gapped insulating behaviour, the domain walls surrounded by different stackings of bilayer regions feature valley-polarized edge states. Our findings are consistent with other theoretical calculations, such as from the tight-binding model and first-principles calculations, and agree with experimental observations. Published by AIP Publishing.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000433977200017 Publication Date 2018-05-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.068 Times cited 3 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO), the BOF-UA (Bijzonder Onderzoeks Fonds), the Methusalem program of the Flemish Government, and Iran Nanotechnology Initiative Council (INIC). ; Approved Most recent IF: 2.068
Call Number UA @ lucian @ c:irua:152044UA @ admin @ c:irua:152044 Serial 5020
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Author Chen, Q.; Wang, W.; Peeters, F.M.
Title Magneto-polarons in monolayer transition-metal dichalcogenides Type A1 Journal article
Year 2018 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume (down) 123 Issue 21 Pages 214303
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Landau levels (LLs) are modified by the Frohlich interaction which we investigate within the improved Wigner-Brillouin theory for energies both below and above the longitudinal-optical-continuum in monolayer MoS2.., WS2, MoSe2, and WSe2. Polaron corrections to the LLs are enhanced in monolayer MoS2 as compared to WS2. A series of levels are found at h omega(LO) + lh omega(c), and in addition, the Frohlich interaction lifts the degeneracy between the levels nh omega(c) and h omega(LO) + lh omega(c) resulting in an anticrossing. The screening effect due to the environment plays an important role in the polaron energy corrections, which are also affected by the effective thickness r(eff) parameter. The polaron anticrossing energy gap E-gap decreases with increasing effective thickness r(eff). Published by AIP Publishing.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000434775500014 Publication Date 2018-06-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.068 Times cited 19 Open Access
Notes ; Q. Chen and W. Wang acknowledge the financial support from the China Scholarship Council (CSC). This work was also supported by Hunan Provincial Natural Science Foundation of China (Grant No. 2015JJ2040), by the Scientific Research Fund of Hunan Provincial Education Department (Grant No. 15A042), and by the National Natural Science Foundation of China (Grant No. 11404214). ; Approved Most recent IF: 2.068
Call Number UA @ lucian @ c:irua:151985UA @ admin @ c:irua:151985 Serial 5031
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Author Bafekry, A.; Shayesteh, S.F.; Peeters, F.M.
Title C3N Monolayer: Exploring the Emerging of Novel Electronic and Magnetic Properties with Adatom Adsorption, Functionalizations, Electric Field, Charging, and Strain Type A1 Journal article
Year 2019 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume (down) 123 Issue 19 Pages 12485-12499
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract Two-dimensional polyaniline with structural unit C3N is an indirect semiconductor with 0.4 eV band gap, which has attracted a lot of interest because of its unusual electronic, optoelectronic, thermal, and mechanical properties useful for various applications. Adsorption of adatoms is an effective method to improve and tune the properties of C3N. Using first-principles calculations, we investigated the adsorption of adatoms, including H, O, S, F, Cl, B, C, Si, N, P, Al, Li, Na, K, Be, Mg, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn, on C3N. Depending on the adatom size and the number of valence electrons, they may induce metallic, half-metallic, semiconducting, and ferromagnetic-metallic behavior. In addition, we investigate the effects of an electrical field, charging, and strain on C3N and found how the electronic and magnetic properties are modified. Semi- and full hydrogenation are studied. From the mechanical and thermal stability of C3N monolayer, we found it to be a hard material that can withstand large strain. From our calculations, we gained novel insights into the properties of C3N demonstrating its unique electronic and magnetic properties that can be useful for semiconducting, nanosensor, and catalytic applications.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000468368800053 Publication Date 2019-04-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 67 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FW0-V1). The authors thank Keyvan Nazifi from the Cluster Center of Faculty of Science, Guilan University, for his help. They acknowledge OpenMX team for OpenMX code. ; Approved Most recent IF: 4.536
Call Number UA @ admin @ c:irua:160323 Serial 5196
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Author Li, L.L.; Gillen, R.; Palummo, M.; Milošević, M.V.; Peeters, F.M.
Title Strain tunable interlayer and intralayer excitons in vertically stacked MoSe₂/WSe₂ heterobilayers Type A1 Journal article
Year 2023 Publication Applied physics letters Abbreviated Journal
Volume (down) 123 Issue 3 Pages 033102-33106
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Recently, interlayer and intralayer excitons in transition metal dichalcogenide heterobilayers have been studied both experimentally and theoretically. In spite of a growing interest, these layer-resolved excitons in the presence of external stimuli, such as strain, remain not fully understood. Here, using density-functional theory calculations with many-body effects, we explore the excitonic properties of vertically stacked MoSe2/WSe2 heterobilayer in the presence of in-plane biaxial strain of up to 5%. We calculate the strain dependence of exciton absorption spectrum, oscillator strength, wave function, and binding energy by solving the Bethe-Salpeter equation on top of the standard GW approach. We identify the interlayer and intralayer excitons by analyzing their electron-hole weights and spatial wave functions. We show that with the increase in strain magnitude, the absorption spectrum of the interlayer and intralayer excitons is red-shifted and re-ordered, and the binding energies of these layer-resolved excitons decrease monotonically and almost linearly. We derive the sensitivity of exciton binding energy to the applied strain and find that the intralayer excitons are more sensitive to strain than the interlayer excitons. For instance, a sensitivity of -7.9 meV/% is derived for the intra-MoSe2-layer excitons, which is followed by -7.4 meV/% for the intra-WSe2-layer excitons, and by -4.2 meV/% for the interlayer excitons. Our results indicate that interlayer and intralayer excitons in vertically stacked MoSe2/WSe2 heterobilayer are efficiently tunable by in-plane biaxial strain.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001033604700003 Publication Date 2023-07-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 4; 2023 IF: 3.411
Call Number UA @ admin @ c:irua:198382 Serial 8823
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Author Peelaers, H.; Partoens, B.; Peeters, F.M.
Title Free-standing Si and Ge, and Ge/Si core-shell semiconductor nanowires Type A1 Journal article
Year 2012 Publication Acta physica Polonica: A: general physics, solid state physics, applied physics T2 – WELCOME Scientific Meeting on Hybrid Nanostructures, AUG 28-31, 2011, Torun, POLAND Abbreviated Journal Acta Phys Pol A
Volume (down) 122 Issue 2 Pages 294-298
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The properties of free-standing silicon and germanium nanowires oriented along the [110] direction are studied using different first principles methods. We show the corrections due to quasi-particles to the band structures obtained using the local-density approximation. The formation energies of B and P doped nanowires are calculated, both in the absence and presence of dangling bond defects and we link these to experimental results. Furthermore, we report on the phonon properties of pure Si and Ge nanowires, as well as Ge/Si core-shell nanowires, and discuss the differences between them.
Address
Corporate Author Thesis
Publisher Place of Publication Warszawa Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0587-4246 ISBN Additional Links UA library record; WoS full record;
Impact Factor 0.469 Times cited Open Access
Notes Approved Most recent IF: 0.469; 2012 IF: 0.531
Call Number UA @ lucian @ c:irua:101896 Serial 1277
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