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	Author	Peeters, F.M.
	Title	Tuning of energy levels in a superlattice			Type	P1 Proceeding
	Year	1994	Publication	Materials Research Society symposium proceedings	Abbreviated Journal
	Volume	325	Issue		Pages	471-480
	Keywords	P1 Proceeding; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Wuhan	Editor
	Language		Wos	A1994BA45Z00064	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0272-9172	ISBN		Additional Links	UA library record; WoS full record;
	Impact Factor		Times cited		Open Access
	Notes				Approved	COMPUTER SCIENCE, INTERDISCIPLINARY 11/104 Q1 # PHYSICS, MATHEMATICAL 1/53 Q1 #
	Call Number	UA @ lucian @ c:irua:9381			Serial	3751
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	Author	Mlinar, V.; Peeters, F.M.
	Title	Tuning of the optical properties of (11k) grown InAs quantum dots by the capping layer			Type	A1 Journal article
	Year	2008	Publication	Microelectronics journal	Abbreviated Journal	Microelectron J
	Volume	39	Issue	3-4	Pages	359-361
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Luton	Editor
	Language		Wos	000255600600013	Publication Date	2007-09-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0026-2692;	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	1.163	Times cited		Open Access
	Notes				Approved	Most recent IF: 1.163; 2008 IF: 0.859
	Call Number	UA @ lucian @ c:irua:68849			Serial	3753
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	Author	Croitoru, M.D.; Shanenko, A.A.; Peeters, F.M.
	Title	Tuning the superconducting properties of nanomaterials			Type	H1 Book chapter
	Year	2009	Publication		Abbreviated Journal
	Volume		Issue		Pages	1-14
	Keywords	H1 Book chapter; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT)
	Abstract	Electron continement and its effect on the superconducting-to-normal phase transition driven by a magentic field and/or a current is studied in nanowires. Our investigation is based on a self-consistent numerical solution of the Bogoliubov-de Gennes equations. We find that in a parallel magneitc field and/or in the presence of a supercurrent the transition from the superconducting to the normal phase occurs as a cascade of discontinuous jumps in the superconducting order parameter for diameters D < 10 divided by 15 nm at T = 0. The critical magentic field exhibits quantum-size oscillations with pronounced resonant enhancements as a function of the wire radius.
	Address
	Corporate Author				Thesis
	Publisher	Springer	Place of Publication	Dordrecht	Editor
	Language		Wos	000274282900001	Publication Date	2009-07-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1874-6500;	ISBN	978-90-481-3118-1	Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:99226			Serial	3761
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	Author	Papp, G.; Peeters, F.M.
	Title	Tunneling through a combined magnetic-potential barrier			Type	A1 Journal article
	Year	2001	Publication	Physica status solidi: B: basic research	Abbreviated Journal	Phys Status Solidi B
	Volume	225	Issue		Pages	433-441
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Berlin	Editor
	Language		Wos		Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0370-1972	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.674	Times cited		Open Access
	Notes				Approved	Most recent IF: 1.674; 2001 IF: 0.873
	Call Number	UA @ lucian @ c:irua:37309			Serial	3764
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	Author	Baelus, B.J.; Kanda, A.; Peeters, F.M.; Ootuka, Y.; Kadowaki, K.
	Title	Two kinds of vortex states in thin mesoscopic superconductors			Type	A1 Journal article
	Year	2006	Publication	Journal of physics : conference series T2 – Journal of physics: conference series	Abbreviated Journal
	Volume	43	Issue		Pages	647-650
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Experimentally, multivortex states and giant vortex states in mesoscopic superconductors can be distinguished directly by using the multiple-small-tunnel-junctions, and indirectly by studying the temperature dependence of the expulsion fields. These experimental results are compared with the theoretical prediction from the nonlinear Ginzburg- Landau theory.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000277479400158	Publication Date	2006-07-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1742-6588;1742-6596;	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:82762			Serial	3782
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	Author	Deo, P.S.; Schweigert, V.A.; Peeters, F.M.; Geim, A.K.
	Title	Type of phase transitions in a mesoscopic superconducting disc			Type	A1 Journal article
	Year	1997	Publication	Physica: E	Abbreviated Journal	Physica E
	Volume	1	Issue		Pages	297-300
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000074364500064	Publication Date	2002-07-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1386-9477;	ISBN		Additional Links	UA library record; WoS full record;
	Impact Factor	2.221	Times cited		Open Access
	Notes				Approved	Most recent IF: 2.221; 1997 IF: NA
	Call Number	UA @ lucian @ c:irua:19299			Serial	3791
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	Author	Topalovic, D.B.; Arsoski, V.V.; Pavlovic, S.; Cukaric, N.A.; Tadic, M.Z.; Peeters, F.M.
	Title	On improving accuracy of finite-element solutions of the effective-mass Schrodinger equation for interdiffused quantum wells and quantum wires			Type	A1 Journal article
	Year	2016	Publication	Communications in theoretical physics	Abbreviated Journal	Commun Theor Phys
	Volume	65	Issue	1	Pages	105-113
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We use the Galerkin approach and the finite-element method to numerically solve the effective-mass Schrodinger equation. The accuracy of the solution is explored as it varies with the range of the numerical domain. The model potentials are those of interdiffused semiconductor quantum wells and axially symmetric quantum wires. Also, the model of a linear harmonic oscillator is considered for comparison reasons. It is demonstrated that the absolute error of the electron ground state energy level exhibits a minimum at a certain domain range, which is thus considered to be optimal. This range is found to depend on the number of mesh nodes N approximately as alpha(0) log(e)(alpha 1) (alpha N-2), where the values of the constants alpha(0), alpha(1), and alpha(2) are determined by fitting the numerical data. And the optimal range is found to be a weak function of the diffusion length. Moreover, it was demonstrated that a domain range adaptation to the optimal value leads to substantial improvement of accuracy of the solution of the Schrodinger equation.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Wallingford	Editor
	Language		Wos		Publication Date
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0253-6102; 1572-9494	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	0.989	Times cited		Open Access
	Notes				Approved	Most recent IF: 0.989
	Call Number	UA @ lucian @ c:irua:133213			Serial	4216
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	Author	Cukaric, N.A.; Partoens, B.; Tadic, M.Z.; Arsoski, V.V.; Peeters, F.M.
	Title	The 30-band k . p theory of valley splitting in silicon thin layers			Type	A1 Journal article
	Year	2016	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	28	Issue	28	Pages	195303
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The valley splitting of the conduction-band states in a thin silicon-on-insulator layer is investigated using the 30-band k . p theory. The system composed of a few nm thick Si layer embedded within thick SiO2 layers is analyzed. The valley split states are found to cross periodically with increasing quantum well width, and therefore the energy splitting is an oscillatory function of the quantum well width, with period determined by the wave vector K-0 of the conduction band minimum. Because the valley split states are classified by parity, the optical transition between the ground hole state and one of those valley split conduction band states is forbidden. The oscillations in the valley splitting energy decrease with electric field and with smoothing of the composition profile between the well and the barrier by diffusion of oxygen from the SiO2 layers to the Si quantum well. Such a smoothing also leads to a decrease of the interband transition matrix elements. The obtained results are well parametrized by the effective two-valley model, but are found to disagree from previous 30-band calculations. This discrepancy could be traced back to the fact that the basis for the numerical solution of the eigenproblem must be restricted to the first Brillouin zone in order to obtain quantitatively correct results for the valley splitting.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000374394700009	Publication Date	2016-04-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	2.649	Times cited		Open Access
	Notes	; This work was supported by the Ministry of Education, Science, and Technological Development of Serbia, the Flemish fund for Scientific Research (FWO-Vl), and the Methusalem programme of the Flemish government. ;			Approved	Most recent IF: 2.649
	Call Number	UA @ lucian @ c:irua:133610			Serial	4261
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	Author	Arsoski, V.; Tadic, M.; Peeters, F.M.
	Title	Electric field tuning of the optical excitonic Aharonov-Bohm effect in nanodots grown by droplet epitaxy			Type	A1 Journal article
	Year	2013	Publication	Physica scripta	Abbreviated Journal	Phys Scripta
	Volume	T157	Issue		Pages	014002
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Neutral excitons in axially symmetric GaAs nanodots embedded in an (Al, Ga) As matrix, which are formed by the droplet epitaxy technique, are investigated theoretically. An electric field perpendicular to the nanodot base results in both a vertical and an in-plane exciton polarization, which is beneficial for the appearance of the excitonic Aharonov-Bohm effect. In the range of low magnetic fields (below 5 Tesla), we found that the bright and dark exciton states can cross twice. This results in oscillations of the photoluminescence intensity with magnetic field, which are a striking manifestation of the optical excitonic Aharonov-Bohm effect.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Stockholm	Editor
	Language		Wos	000332504600003	Publication Date	2013-11-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0031-8949	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	1.28	Times cited		Open Access
	Notes	; This work was supported by the EU Network of Excellence: SANDiE, the Ministry of Education and Science of Serbia, the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). ;			Approved	Most recent IF: 1.28; 2013 IF: 1.296
	Call Number	UA @ lucian @ c:irua:128901			Serial	4594
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	Author	Petrovic, M.D.; Peeters, F.M.
	Title	Quantum transport in graphene Hall bars : effects of side gates			Type	A1 Journal article
	Year	2017	Publication	Solid state communications	Abbreviated Journal	Solid State Commun
	Volume	257	Issue	257	Pages	20-26
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Quantum electron transport in side-gated graphene Hall bars is investigated in the presence of quantizing external magnetic fields. The asymmetric potential of four side-gates distorts the otherwise flat bands of the relativistic Landau levels, and creates new propagating states in the Landau spectrum (i.e. snake states). The existence of these new states leads to an interesting modification of the bend and Hall resistances, with new quantizing plateaus appearing in close proximity of the Landau levels. The electron guiding in this system can be understood by studying the current density profiles of the incoming and outgoing modes. From the fact that guided electrons fully transmit without any backscattering (similarly to edge states), we are able to analytically predict the values of the quantized resistances, and they match the resistance data we obtain with our numerical (tight-binding) method. These insights in the electron guiding will be useful in predicting the resistances for other side-gate configurations, and possibly in other system geometries, as long as there is no backscattering of the guided states.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000401101400005	Publication Date	2017-04-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0038-1098	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	1.554	Times cited		Open Access
	Notes	; This work was supported by the Methusalem programme of the Flemish government. One of us (F. M. Peeters) acknowledges correspondence with K. Novoselov. ;			Approved	Most recent IF: 1.554
	Call Number	UA @ lucian @ c:irua:143761			Serial	4604
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	Author	Zebrowski, D.P.; Peeters, F.M.; Szafran, B.
	Title	Driven spin transitions in fluorinated single- and bilayer-graphene quantum dots			Type	A1 Journal article
	Year	2017	Publication	Semiconductor science and technology	Abbreviated Journal	Semicond Sci Tech
	Volume	32	Issue	6	Pages	065016
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Spin transitions driven by a periodically varying electric potential in dilute fluorinated graphene quantum dots are investigated. Flakes of monolayer graphene as well as electrostatic electron traps induced in bilayer graphene are considered. The stationary states obtained within the tight-binding approach are used as the basis for description of the system dynamics. The dilute fluorination of the top layer lifts the valley degeneracy of the confined states and attenuates the orbital magnetic dipole moments due to current circulation within the flake. The spin-orbit coupling introduced by the surface deformation of the top layer induced by the adatoms allows the spin flips to be driven by the AC electric field. For the bilayer quantum dots the spin flip times is substantially shorter than the spin relaxation. Dynamical effects including many-photon and multilevel transitions are also discussed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000402405800007	Publication Date	2017-04-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0268-1242	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	2.305	Times cited		Open Access
	Notes	; This work was supported by the National Science Centre according to decision DEC-2013/11/B/ST3/03837 and by the Flemish Science Foundation (FWO-VL). ;			Approved	Most recent IF: 2.305
	Call Number	UA @ lucian @ c:irua:144238			Serial	4646
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	Author	Domingos, J.L.C.; Peeters, F.M.; Ferreira, W.P.
	Title	Self-assembly and clustering of magnetic peapod-like rods with tunable directional interaction			Type	A1 Journal article
	Year	2018	Publication	PLoS ONE	Abbreviated Journal	Plos One
	Volume	13	Issue	4	Pages	e0195552
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Based on extensive Langevin Dynamics simulations we investigate the structural properties of a two-dimensional ensemble of magnetic rods with a peapod-like morphology, i.e, rods consisting of aligned single dipolar beads. Self-assembled configurations are studied for different directions of the dipole with respect to the rod axis. We found that with increasing misalignment of the dipole from the rod axis, the smaller the packing fraction at which the percolation transition is found. For the same density, the system exhibits different aggregation states for different misalignment. We also study the stability of the percolated structures with respect to temperature, which is found to be affected by the microstructure of the assembly of rods.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-6203	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.806	Times cited		Open Access
	Notes				Approved	Most recent IF: 2.806
	Call Number	UA @ lucian @ c:irua:150778UA @ admin @ c:irua:150778			Serial	4977
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	Author	Saberi-Pouya, S.; Zarenia, M.; Vazifehshenas, T.; Peeters, F.M.
	Title	Anisotropic charge density wave in electron-hole double monolayers : applied to phosphorene			Type	A1 Journal article
	Year	2018	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	98	Issue	24	Pages	245115
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The possibility of an inhomogeneous charge density wave phase is investigated in a system of two coupled electron and hole monolayers separated by a hexagonal boron nitride insulating layer. The charge-density-wave state is induced through the assumption of negative compressibility of electron/hole gases in a Coulomb drag configuration between the electron and hole sheets. Under equilibrium conditions, we derive analytical expressions for the density oscillation along the zigzag and armchair directions. We find that the density modulation not only depends on the sign of the compressibility but also on the anisotropy of the low-energy bands. Our results are applicable to any two-dimensional system with anisotropic parabolic bands, characterized by different effective masses. For equal effective masses, i.e., isotropic energy bands, our results agree with Hroblak et al. [Phys. Rev. B 96, 075422 (2017)]. Our numerical results are applied to phosphorene.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000452995600001	Publication Date	2018-12-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.836	Times cited		Open Access
	Notes	; This work was partially supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program of the Flemish government and Iran Science Elites Federation. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ admin @ c:irua:156233			Serial	5195
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	Author	de Sousa, A.A.; Chaves, A.; Pereira, T.A.S.; de Farias, G.A.; Peeters, F.M.
	Title	Wave packet propagation through branched quantum rings under applied magnetic fields			Type	A1 Journal article
	Year	2019	Publication	Physica. E: Low-dimensional systems and nanostructures	Abbreviated Journal	Physica E
	Volume	114	Issue	114	Pages	113598
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	We investigate the effect of opening and closing pathways on the dynamics of electron wave packets in semiconductor quantum rings with different geometries. Our analysis is based on the time evolution of an electron wave packet, within the effective-mass approximation. We demonstrate that opening an extra channel in the quantum ring does not necessarily improve the electron transmission and, depending on the extra channel width, may even reduce it, either due to enhancement of quantum scattering or due to interference. In the latter case, transmission reduction can be controlled through the Aharonov-Bohm phase of the wave function, via an applied magnetic field. It is also shown that, closing one of the channels of the quantum ring, system improves the transmission probability under specific conditions, an effect which is a quantum analog of the Braess paradox.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000482637000039	Publication Date	2019-06-13
	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	2.221	Times cited		Open Access
	Notes	; This work was financially supported by PRONEX/CNPq/FUNCAP, Science Without Boards (Ciencias Sem Fronteiras) and the bilateral project CNPq-FWO. A. A. Sousa was financially supported by CAPES, under the PDSE contract BEX 7177/ 13-5. T. A. S. Pereira was financially supported by PRONEX/CNPq/FAPEMAT 850109/ 2009 and by CAPES under process BEX 3299/13-9. ;			Approved	Most recent IF: 2.221
	Call Number	UA @ admin @ c:irua:162777			Serial	5432
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	Author	Van der Donck, M.; Zarenia, M.; Peeters, F.M.
	Title	Reply to “Comment on `Excitons, trions, and biexcitons in transition-metal dichalcogenides: Magnetic-field dependence'”			Type	Editorial
	Year	2020	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	101	Issue	12	Pages	127402
	Keywords	Editorial; Condensed Matter Theory (CMT)
	Abstract	In the Comment, the authors state that the separation of the relative and center of mass variables in our work is not correct. Here we point out that there is a typographical error, i.e., qi instead of -e, in two of our equations which, when corrected, makes the Comment redundant. Within the ansatzes mentioned in our paper all our results are correct, in contrast to the claims of the Comment.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000519990800011	Publication Date	2020-03-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.7	Times cited		Open Access
	Notes	; ;			Approved	Most recent IF: 3.7; 2020 IF: 3.836
	Call Number	UA @ admin @ c:irua:167680			Serial	6594
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	Author	Javdani, Z.; Hassani, N.; Faraji, F.; Zhou, R.; Sun, C.; Radha, B.; Neyts, E.; Peeters, F.M.; Neek-Amal, M.
	Title	Clogging and unclogging of hydrocarbon-contaminated nanochannels			Type	A1 Journal article
	Year	2022	Publication	The journal of physical chemistry letters	Abbreviated Journal	J Phys Chem Lett
	Volume	13	Issue	49	Pages	11454-11463
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The recent advantages of the fabrication of artificial nanochannels enabled new research on the molecular transport, permeance, and selectivity of various gases and molecules. However, the physisorption/chemisorption of the unwanted molecules (usually hydrocarbons) inside nanochannels results in the alteration of the functionality of the nanochannels. We investigated contamination due to hydrocarbon molecules, nanochannels made of graphene, hexagonal boron nitride, BC2N, and molybdenum disulfide using molecular dynamics simulations. We found that for a certain size of nanochannel (i.e., h = 0.7 nm), as a result of the anomalous hydrophilic nature of nanochannels made of graphene, the hydrocarbons are fully adsorbed in the nanochannel, giving rise to full uptake. An increasing temperature plays an important role in unclogging, while pressure does not have a significant role. The results of our pioneering work contribute to a better understanding and highlight the important factors in alleviating the contamination and unclogging of nanochannels, which are in good agreement with the results of recent experiments.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000893147700001	Publication Date	2022-12-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1948-7185	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	5.7	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 5.7
	Call Number	UA @ admin @ c:irua:192815			Serial	7263
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	Author	Rzeszotarski, B.; Mrenca-Kolasinska, A.; Peeters, F.M.; Szafran, B.
	Title	Effective Landé factors for an electrostatically defined quantum point contact in silicene			Type	A1 Journal article
	Year	2021	Publication	Scientific Reports	Abbreviated Journal	Sci Rep-Uk
	Volume	11	Issue	1	Pages	19892
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The transconductance and effective Lande g* factors for a quantum point contact defined in silicene by the electric field of a split gate is investigated. The strong spin-orbit coupling in buckled silicene reduces the g* factor for in-plane magnetic field from the nominal value 2 to around 1.2 for the first-to 0.45 for the third conduction subband. However, for perpendicular magnetic field we observe an enhancement of g* factors for the first subband to 5.8 in nanoribbon with zigzag and to 2.5 with armchair edge. The main contribution to the Zeeman splitting comes from the intrinsic spin-orbit coupling defined by the Kane-Mele form of interaction.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000706380800089	Publication Date	2021-10-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2045-2322	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	4.259	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.259
	Call Number	UA @ admin @ c:irua:182502			Serial	6983
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	Author	Wang, Q.; Lin, S.; Liu, X.; Xu, W.; Xiao, Y.; Liang, C.; Ding, L.; Peeters, F.M.
	Title	Photoluminescence and electronic transition behaviors of single-stranded DNA			Type	A1 Journal article
	Year	2021	Publication	Physical Review E	Abbreviated Journal	Phys Rev E
	Volume	104	Issue	3	Pages	034412
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Due to the potential application of DNA for biophysics and optoelectronics, the electronic energy states and transitions of this genetic material have attracted a great deal of attention recently. However, the fluorescence and corresponding physical process of DNA under optical excitation with photon energies below ultraviolet are still not fully clear. In this work, we experimentally investigate the photoluminescence (PL) properties of single-stranded DNA (ssDNA) samples under near-ultraviolet (NUV) and visible excitations (270 similar to 440 nm). Based on the dependence of the PL peak wavelength (lem) upon the excitation wavelength (lex), the PL behaviors of ssDNA can be approximately classified into two categories. In the relatively short excitation wavelength regime, lem is nearly constant due to exciton-like transitions associated with delocalized excitonic states and excimer states. In the relatively long excitation wavelength range, a linear relation of lem = Alex + B with A 0 or A < 0 can be observed, which comes from electronic transitions related to coupled vibrational-electronic levels. Moreover, the transition channels in different excitation wavelength regimes and the effects of strand length and base type can be analyzed on the basis of these results. These important findings not only can give a general description of the electronic energy states and transitional behaviors of ssDNA samples under NUV and visible excitations, but also can be the basis for the application of DNA in nanoelectronics and optoelectronics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000703562300002	Publication Date	2021-09-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2470-0053	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	2.366	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.366
	Call Number	UA @ admin @ c:irua:182517			Serial	7009
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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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000670329600003	Publication Date	2021-05-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0038-1098	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	1.554	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 1.554
	Call Number	UA @ admin @ c:irua:179762			Serial	7037
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	Author	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	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
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	Author	Huang, S.; Griffin, E.; Cai, J.; Xin, B.; Tong, J.; Fu, Y.; Kravets, V.; Peeters, F.M.; Lozada-Hidalgo, M.
	Title	Gate-controlled suppression of light-driven proton transport through graphene electrodes			Type	A1 Journal article
	Year	2023	Publication	Nature communications	Abbreviated Journal
	Volume	14	Issue	1	Pages	6932-6937
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Recent experiments demonstrated that proton transport through graphene electrodes can be accelerated by over an order of magnitude with low intensity illumination. Here we show that this photo-effect can be suppressed for a tuneable fraction of the infra-red spectrum by applying a voltage bias. Using photocurrent measurements and Raman spectroscopy, we show that such fraction can be selected by tuning the Fermi energy of electrons in graphene with a bias, a phenomenon controlled by Pauli blocking of photo-excited electrons. These findings demonstrate a dependence between graphene's electronic and proton transport properties and provide fundamental insights into molecularly thin electrode-electrolyte interfaces and their interaction with light. Recent experiments have shown that proton transport through graphene electrodes can be promoted by light, but the understanding of this phenomenon remains unclear. Here, the authors report the electrical tunability of this photo-effect, showing a connection between graphene electronic and proton transport properties.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001094448600003	Publication Date	2023-10-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2041-1723	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	16.6	Times cited		Open Access
	Notes				Approved	Most recent IF: 16.6; 2023 IF: 12.124
	Call Number	UA @ admin @ c:irua:201185			Serial	9041
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	Author	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	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
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	Author	Faraji, F.; Neyts, E.C.; Milošević, M.V.; Peeters, F.M.
	Title	Comment on “Misinterpretation of the Shuttleworth equation”			Type	A1 Journal Article
	Year	2024	Publication	Scripta Materialia	Abbreviated Journal	Scripta Materialia
	Volume	250	Issue		Pages	116186
	Keywords	A1 Journal Article; CMT
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2024-05-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1359-6462	ISBN		Additional Links
	Impact Factor	6	Times cited		Open Access
	Notes	Research Foundation Flanders;			Approved	Most recent IF: 6; 2024 IF: 3.747
	Call Number	UA @ lucian @ CMT			Serial	9116
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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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2024-05-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1530-6984	ISBN		Additional Links
	Impact Factor	10.8	Times cited		Open Access
	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
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	Author	Wang, J.; Zhao, W.-S.; Hu, Y.; Filho, R.N.C.; Peeters, F.M.
	Title	Charged vacancy in graphene : interplay between Landau levels and atomic collapse resonances			Type	A1 Journal article
	Year	2024	Publication	Physical review B	Abbreviated Journal
	Volume	109	Issue	10	Pages	104103-104106
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The interplay between a magnetic field and the Coulomb potential from a charged vacancy on the electron states in graphene is investigated within the tight-binding model. The Coulomb potential removes locally Landau level degeneracy, while the vacancy introduces a satellite level next to the normal Landau level. These satellite levels are found throughout the positive-energy region, but in the negative-energy region, they turn into atomic collapse resonances. Crossings between Landau levels with different angular quantum number m are found. Unlike the point impurity system in which an anticrossing occurs between Landau levels of the same m, in this work anticrossing is found between the normal Landau level and the vacancy-induced level. The atomic collapse resonance hybridizes with the Landau levels. The charge at which the lowest Landau level m = -1, N = 1 crosses E = 0 increases with enhancing magnetic field. A Landau level scaling anomaly occurs when the charge is larger than the critical charge beta 0.6 and this critical charge is independent of the magnetic field.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001199561900008	Publication Date	2024-03-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.7	Times cited		Open Access
	Notes				Approved	Most recent IF: 3.7; 2024 IF: 3.836
	Call Number	UA @ admin @ c:irua:205508			Serial	9137
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	Author	Moura, V.N.; Chaves, A.; Peeters, F.M.; Milošević, M.V.
	Title	McMillan-Ginzburg-Landau theory of singularities and discommensurations in charge density wave states of transition metal dichalcogenides			Type	A1 Journal article
	Year	2024	Publication	Physical review B	Abbreviated Journal
	Volume	109	Issue	9	Pages	094507-94511
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The McMillan-Ginzburg-Landau (MGL) model for charge density waves (CDW) is employed in a systematic phenomenological study of the different phases that have been probed in recent experiments involving transition metal dichalcogenides. We implemented an efficient imaginary time evolution method to solve the MGL equations, which enabled us to investigate the role of different coupling parameters on the CDW patterns and to perform calculations with different energy functionals that lead to several experimentally observed singularities in the CDW phase profiles. In particular, by choosing the appropriate energy functionals, we were able to obtain phases that go beyond the well-known periodic phase slips (discommensurations), exhibiting also topological defects (i.e., vortex-antivortex pairs), domain walls where the CDW order parameter is suppressed, and even CDW with broken rotational symmetry. Finally, we briefly discuss the effect of these different CDW phases on the profile and critical temperature of the competing superconducting state.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001199651500001	Publication Date	2024-03-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.7	Times cited		Open Access
	Notes				Approved	Most recent IF: 3.7; 2024 IF: 3.836
	Call Number	UA @ admin @ c:irua:205491			Serial	9158
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	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	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	3.3	Times cited		Open Access
	Notes				Approved	Most recent IF: 3.3; 2024 IF: 1.713
	Call Number	UA @ admin @ c:irua:204853			Serial	9162
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	Author	Gogoi, A.; Neyts, E.C.; Peeters, F.M.
	Title	Reduction-enhanced water flux through layered graphene oxide (GO) membranes stabilized with H₃O⁺ and OH- ions			Type	A1 Journal article
	Year	2024	Publication	Physical chemistry, chemical physics	Abbreviated Journal
	Volume	26	Issue	13	Pages	10265-10272
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Modelling and Simulation in Chemistry (MOSAIC)
	Abstract	Graphene oxide (GO) is one of the most promising candidates for next generation of atomically thin membranes. Nevertheless, one of the major issues for real world application of GO membranes is their undesirable swelling in an aqueous environment. Recently, we demonstrated that generation of H3O+ and OH- ions (e.g., with an external electric field) in the interlayer gallery could impart aqueous stability to the layered GO membranes (A. Gogoi, ACS Appl. Mater. Interfaces, 2022, 14, 34946). This, however, compromises the water flux through the membrane. In this study, we report on reducing the GO nanosheets as a solution to this issue. With the reduction of the GO nanosheets, the water flux through the layered GO membrane initially increases and then decreases again beyond a certain degree of reduction. Here, two key factors are at play. Firstly, the instability of the H-bond network between water molecules and the GO nanosheets, which increases the water flux. Secondly, the pore size reduction in the interlayer gallery of the membranes, which decreases the water flux. We also observe a significant improvement in the salt rejection of the membranes, due to the dissociation of water molecules in the interlayer gallery. In particular, for the case of 10% water dissociation, the water flux through the membranes can be enhanced without altering its selectivity. This is an encouraging observation as it breaks the traditional tradeoff between water flux and salt rejection of a membrane.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001186465400001	Publication Date	2024-03-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.3	Times cited		Open Access
	Notes				Approved	Most recent IF: 3.3; 2024 IF: 4.123
	Call Number	UA @ admin @ c:irua:204792			Serial	9168
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	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	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	3.3	Times cited		Open Access
	Notes				Approved	Most recent IF: 3.3; 2024 IF: 1.713
	Call Number	UA @ admin @ c:irua:205523			Serial	9178
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	Author	Hassani, N.; Movafegh-Ghadirli, A.; Mahdavifar, Z.; Peeters, F.M.; Neek-Amal, M.
	Title	Two new members of the covalent organic frameworks family : crystalline 2D-oxocarbon and 3D-borocarbon structures			Type	A1 Journal article
	Year	2024	Publication	Computational materials science	Abbreviated Journal
	Volume	241	Issue		Pages	1-9
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Oxocarbons, known for over two centuries, have recently revealed a long-awaited facet: two-dimensional crystalline structures. Employing an intelligent global optimization algorithm (IGOA) alongside densityfunctional calculations, we unearthed a quasi -flat oxocarbon (C 6 0 6 ), featuring an oxygen -decorated hole, and a novel 3D-borocarbon. Comparative analyses with recently synthesized isostructures, such as 2D -porous carbon nitride (C 6 N 6 ) and 2D -porous boroxine (B 6 0 6 ), highlight the unique attributes of these compounds. All structures share a common stoichiometry of X 6 Y 6 (which we call COF-66), where X = B, C, and Y = B, N, O (with X not equal Y), exhibiting a 2D -crystalline structure, except for borocarbon C 6 B 6 , which forms a 3D crystal. In our comprehensive study, we conducted a detailed exploration of the electronic structure of X 6 Y 6 compounds, scrutinizing their thermodynamic properties and systematically evaluating phonon stability criteria. With expansive surface areas, diverse pore sizes, biocompatibility, pi-conjugation, and distinctive photoelectric properties, these structures, belonging to the covalent organic framework (COF) family, present enticing prospects for fundamental research and hold potential for biosensing applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001215960700001	Publication Date	2024-04-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0927-0256	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.3	Times cited		Open Access
	Notes				Approved	Most recent IF: 3.3; 2024 IF: 2.292
	Call Number	UA @ admin @ c:irua:206005			Serial	9179
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