| Records |
| Author |
Bafekry, A.; Yagmurcukardes, M.; Akgenc, B.; Ghergherehchi, M.; Mortazavi, B. |
| Title |
First-principles investigation of electronic, mechanical and thermoelectric properties of graphene-like XBi (X = Si, Ge, Sn) monolayers |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
23 |
Issue |
21 |
Pages |
12471-12478 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract  |
Research progress on single layer group III monochalcogenides has been increasing rapidly owing to their interesting physics. Herein, we investigate the dynamically stable single layer forms of XBi (X = Ge, Si or Sn) using density functional theory calculations. Phonon band dispersion calculations and ab initio molecular dynamics simulations reveal the dynamical and thermal stability of the considered monolayers. Raman spectra calculations indicate the existence of 5 Raman active phonon modes, 3 of which are prominent and can be observed in possible Raman measurements. The electronic band structures of the XBi single layers were investigated with and without the effects of spin-orbit coupling (SOC). Our results show that XBi single layers show semiconducting properties with narrow band gap values without SOC. However, only single layer SiBi is an indirect band gap semiconductor, while GeBi and SnBi exhibit metallic behaviors when adding spin-orbit coupling effects. In addition, the calculated linear elastic parameters indicate the soft nature of the predicted monolayers. Moreover, our predictions for the thermoelectric properties of single layer XBi reveal that SiBi is a good thermoelectric material with increasing temperature. Overall, it is proposed that single layer XBi structures can be alternative, stable 2D single layers with varying electronic and thermoelectric properties. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000653851100001 |
Publication Date |
2021-04-08 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.123 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 4.123 |
| Call Number |
UA @ admin @ c:irua:179007 |
Serial |
6992 |
| Permanent link to this record |
| |
|
| |
| Author |
Cai, J.; Griffin, E.; Guarochico-Moreira, V.H.; Barry, D.; Xin, B.; Yagmurcukardes, M.; Zhang, S.; Geim, A.K.; Peeters, F.M.; Lozada-Hidalgo, M. |
| Title |
Wien effect in interfacial water dissociation through proton-permeable graphene electrodes |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
Nature communications |
Abbreviated Journal |
Nat Commun |
| Volume |
13 |
Issue |
1 |
Pages |
5776-5777 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
Strong electric fields can accelerate molecular dissociation reactions. The phenomenon known as the Wien effect was previously observed using high-voltage electrolysis cells that produced fields of about 10(7) V m(-1), sufficient to accelerate the dissociation of weakly bound molecules (e.g., organics and weak electrolytes). The observation of the Wien effect for the common case of water dissociation (H2O reversible arrow H+ + OH-) has remained elusive. Here we study the dissociation of interfacial water adjacent to proton-permeable graphene electrodes and observe strong acceleration of the reaction in fields reaching above 10(8) V m(-1). The use of graphene electrodes allows measuring the proton currents arising exclusively from the dissociation of interfacial water, while the electric field driving the reaction is monitored through the carrier density induced in graphene by the same field. The observed exponential increase in proton currents is in quantitative agreement with Onsager's theory. Our results also demonstrate that graphene electrodes can be valuable for the investigation of various interfacial phenomena involving proton transport. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000862552600012 |
Publication Date |
2022-10-01 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2041-1723 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
16.6 |
Times cited |
14 |
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 16.6 |
| Call Number |
UA @ admin @ c:irua:191575 |
Serial |
7228 |
| Permanent link to this record |
| |
|
| |
| Author |
Varjovi, M.J.; Yagmurcukardes, M.; Peeters, F.M.; Durgun, E. |
| Title |
Janus two-dimensional transition metal dichalcogenide oxides: First-principles investigation of WXO monolayers with X = S, Se, and Te |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
| Volume |
103 |
Issue |
19 |
Pages |
195438 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Structural symmetry breaking in two-dimensional materials can lead to superior physical properties and introduce an additional degree of piezoelectricity. In the present paper, we propose three structural phases (1H, 1T, and 1T') of Janus WXO (X = S, Se, and Te) monolayers and investigate their vibrational, thermal, elastic, piezoelectric, and electronic properties by using first-principles methods. Phonon spectra analysis reveals that while the 1H phase is dynamically stable, the 1T phase exhibits imaginary frequencies and transforms to the distorted 1T' phase. Ab initio molecular dynamics simulations confirm that 1H- and 1T'-WXO monolayers are thermally stable even at high temperatures without any significant structural deformations. Different from binary systems, additional Raman active modes appear upon the formation of Janus monolayers. Although the mechanical properties of 1H-WXO are found to be isotropic, they are orientation dependent for 1T'-WXO. It is also shown that 1H-WXO monolayers are indirect band-gap semiconductors and the band gap narrows down the chalcogen group. Except 1T'-WSO, 1T'-WXO monolayers have a narrow band gap correlated with the Peierls distortion. The effect of spin-orbit coupling on the band structure is also examined for both phases and the alteration in the band gap is estimated. The versatile mechanical and electronic properties of Janus WXO monolayers together with their large piezoelectric response imply that these systems are interesting for several nanoelectronic applications. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000655902600004 |
Publication Date |
2021-05-26 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
78 |
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 3.836 |
| Call Number |
UA @ admin @ c:irua:179050 |
Serial |
7000 |
| Permanent link to this record |
| |
|
| |
| Author |
Bafekry, A.; Shahrokhi, M.; Yagmurcukardes, M.; Gogova, D.; Ghergherehchi, M.; Akgenc, B.; Feghhi, S.A.H. |
| Title |
Surface functionalization of the honeycomb structure of zinc antimonide (ZnSb) monolayer : a first-principles study |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Surface Science |
Abbreviated Journal |
Surf Sci |
| Volume |
707 |
Issue |
|
Pages |
121796 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Structural, electronic, optic and vibrational properties of Zinc antimonide (ZnSb) monolayers and their func-tionalized (semi-fluorinated and fully chlorinated) structures are investigated by means of the first-principles calculations. The phonon dispersion curves reveal the presence of imaginary frequencies and thus confirm the dynamical instability of ZnSb monolayer. The calculated electronic band structure corroborates the metallic character with fully-relativistic calculations. Moreover, we analyze the surface functionalization effect on the structural, vibrational, and electronic properties of the pristine ZnSb monolayer. The semi-fluorinated and fully-chlorinated ZnSb monolayers are shown to be dynamically stable in contrast to the ZnSb monolayer. At the same time, semi-fluorination and fully-chlorination of ZnSb monolayer could effectively modulate the metallic elec-tronic properties of pristine ZnSb. In addition, a magnetic metal to a nonmagnetic semiconductor transition with a band gap of 1 eV is achieved via fluorination, whereas a transition to a semiconducting state with 1.4 eV band gap is found via chlorination of the ZnSb monolayer. According to the optical properties analysis, the first ab-sorption peaks of the fluorinated-and chlorinated-ZnSb monolayers along the in-plane polarization are placed in the infrared range of spectrum, while they are in the middle ultraviolet for the out-of-plane polarization. Interestingly, the optically anisotropic behavior of these novel monolayers along the in-plane polarizations is highly desirable for design of polarization-sensitive photodetectors. The results of the calculations clearly proved that the tunable electronic properties of the ZnSb monolayer can be realized by chemical functionalization for application in the next generation nanoelectronic devices. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000626633500001 |
Publication Date |
2020-12-31 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0039-6028 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.062 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 2.062 |
| Call Number |
UA @ admin @ c:irua:177623 |
Serial |
7026 |
| Permanent link to this record |
| |
|
| |
| Author |
Kiymaz, D.; Yagmurcukardes, M.; Tomak, A.; Sahin, H.; Senger, R.T.; Peeters, F.M.; Zareie, H.M.; Zafer, C. |
| Title |
Controlled growth mechanism of poly (3-hexylthiophene) nanowires |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
Nanotechnology |
Abbreviated Journal |
Nanotechnology |
| Volume |
27 |
Issue |
27 |
Pages |
455604 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
Synthesis of 1D-polymer nanowires by a self-assembly method using marginal solvents is an attractive technique. While the formation mechanism is poorly understood, this method is essential in order to control the growth of nanowires. Here we visualized the time-dependent assembly of poly (3-hexyl-thiophene-2,5-diyl) (P3HT) nanowires by atomic force microscopy and scanning tunneling microscopy. The assembly of P3HT nanowires was carried out at room temperature by mixing cyclohexanone (CHN), as a poor solvent, with polymer solution in 1,2-dichlorobenzene (DCB). Both pi-pi stacking and planarization, obtained at the mix volume ratio of P3HT (in DCB):CHN (10:7), were considered during the investigation. We find that the length of nanowires was determined by the ordering of polymers in the polymer repetition direction. Additionally, our density functional theory calculations revealed that the presence of DCB and CHN molecules that stabilize the structural distortions due to tail group of polymers was essential for the core-wire formation. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
Bristol |
Editor |
|
| Language |
|
Wos |
000386132600003 |
Publication Date |
2016-10-11 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0957-4484 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.44 |
Times cited |
24 |
Open Access |
|
| Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, the High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules Foundation. HS is supported by a FWO Pegasus-Long Marie Curie Fellowship. HS and RTS acknowledge support from TUBITAK through Project No. 114F397. Also, DA is supported by the Scientific Research Project Fund of Ege University (Project Nr: 12GEE011). ; |
Approved |
Most recent IF: 3.44 |
| Call Number |
UA @ lucian @ c:irua:138159 |
Serial |
4350 |
| Permanent link to this record |
| |
|
| |
| Author |
Ceyhan, E.; Yagmurcukardes, M.; Peeters, F.M.; Sahin, H. |
| Title |
Electronic and magnetic properties of single-layer FeCl₂ with defects |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
| Volume |
103 |
Issue |
1 |
Pages |
014106 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The formation of lattice defects and their effect on the electronic properties of single-layer FeCl2 are investigated by means of first-principles calculations. Among the vacancy defects, namely mono-, di-, and three-Cl vacancies and mono-Fe vacancy, the formation of mono-Cl vacancy is the most preferable. Comparison of two different antisite defects reveals that the formation of the Fe-antisite defect is energetically preferable to the Cl-antisite defect. While a single Cl vacancy leads to a 1 mu(B) decrease in the total magnetic moment of the host lattice, each Fe vacant site reduces the magnetic moment by 4 mu(B). However, adsorption of an excess Cl atom on the surface changes the electronic structure to a ferromagnetic metal or to a ferromagnetic semiconductor depending on the adsorption site without changing the ferromagnetic state of the host lattice. Both Cl-antisite and Fe-antisite defected domains change the magnetic moment of the host lattice by -1 mu(B) and +3 mu(B), respectively. The electronic ground state of defected structures reveals that (i) single-layer FeCl2 exhibits half-metallicity under the formation of vacancy and Cl-antisite defects; (ii) ferromagnetic metallicity is obtained when a single Cl atom is adsorbed on upper-Cl and Fe sites, respectively; and (iii) ferromagnetic semiconducting behavior is found when a Cl atom is adsorbed on a lower-Cl site or a Fe-antisite defect is formed. Simulated scanning electron microscope images show that atomic-scale identification of defect types is possible from their electronic charge density. Further investigation of the periodically Fe-defected structures reveals that the formation of the single-layer FeCl3 phase, which is a dynamically stable antiferromagnetic semiconductor, is possible. Our comprehensive analysis on defects in single-layer FeCl2 will complement forthcoming experimental observations. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000606969400002 |
Publication Date |
2021-01-13 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
7 |
Open Access |
Not_Open_Access |
| Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and by Flemish Supercomputer Center (VSC). H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 117F095. M.Y. was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. ; |
Approved |
Most recent IF: 3.836 |
| Call Number |
UA @ admin @ c:irua:176039 |
Serial |
6689 |
| Permanent link to this record |
| |
|
| |
| Author |
Hassani, N.; Yagmurcukardes, M.; Peeters, F.M.; Neek-Amal, M. |
| Title |
Chlorinated phosphorene for energy application |
Type |
A1 Journal article |
| Year |
2024 |
Publication |
Computational materials science |
Abbreviated Journal |
|
| Volume |
231 |
Issue |
|
Pages |
112625-112628 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The influence of decoration with impurities and the composition dependent band gap in 2D materials has been the subject of debate for a long time. Here, by using Density Functional Theory (DFT) calculations, we systematically disclose physical properties of chlorinated phosphorene having the stoichiometry of PmCln. By analyzing the adsorption energy, charge density, migration energy barrier, structural, vibrational, and electronic properties of chlorinated phosphorene, we found that (I) the Cl-P bonds are strong with binding energy Eb =-1.61 eV, decreases with increasing n. (II) Cl atoms on phosphorene have anionic feature, (III) the migration path of Cl on phosphorene is anisotropic with an energy barrier of 0.38 eV, (IV) the phonon band dispersion reveal that chlorinated phosphorenes are stable when r <= 0.25 where r = m/n, (V) chlorinated phosphorenes is found to be a photonic crystal in the frequency range of 280 cm-1 to 325 cm-1, (VI) electronic band structure of chlorinated phosphorenes exhibits quasi-flat bands emerging around the Fermi level with widths in the range of 22 meV to 580 meV, and (VII) Cl adsorption causes a semiconducting to metallic/semi-metallic transition which makes it suitable for application as an electroactive material. To elucidate this application, we investigated the change in binding energy (Eb), specific capacity, and open-circuit voltage as a function of the density of adsorbed Cl. The theoretical storage capacity of the chlorinated phosphorene is found to be 168.19 mA h g-1with a large average voltage (similar to 2.08 V) which is ideal number as a cathode in chloride-ion batteries. |
| Address |
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| Corporate Author |
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Thesis |
|
| Publisher |
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Place of Publication |
|
Editor |
|
| Language |
|
Wos |
001110003400001 |
Publication Date |
2023-11-04 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0927-0256 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.3 |
Times cited |
2 |
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 3.3; 2024 IF: 2.292 |
| Call Number |
UA @ admin @ c:irua:202125 |
Serial |
9008 |
| Permanent link to this record |
| |
|
| |
| Author |
Yagmurcukardes, M.; Sozen, Y.; Baskurt, M.; Peeters, F.M.; Sahin, H. |
| Title |
Interface-dependent phononic and optical properties of GeO/MoSO heterostructures |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
| Volume |
|
Issue |
|
Pages |
|
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
The interface-dependent electronic, vibrational, piezoelectric, and optical properties of van der Waals heterobilayers, formed by buckled GeO (b-GeO) and Janus MoSO structures, are investigated by means of first-principles calculations. The electronic band dispersions show that O/Ge and S/O interface formations result in a type-II band alignment with direct and indirect band gaps, respectively. In contrast, O/O and S/Ge interfaces give rise to the formation of a type-I band alignment with an indirect band gap. By considering the Bethe-Salpeter equation (BSE) on top of G(0)W(0) approximation, it is shown that different interfaces can be distinguished from each other by means of the optical absorption spectra as a consequence of the band alignments. Additionally, the low- and high-frequency regimes of the Raman spectra are also different for each interface type. The alignment of the individual dipoles, which is interface-dependent, either weakens or strengthens the net dipole of the heterobilayers and results in tunable piezoelectric coefficients. The results indicate that the possible heterobilayers of b-GeO/MoSO asymmetric structures possess various electronic, optical, and piezoelectric properties arising from the different interface formations and can be distinguished by means of various spectroscopic techniques. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000738899600001 |
Publication Date |
2021-12-09 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2040-3364 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
7.367 |
Times cited |
5 |
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 7.367 |
| Call Number |
UA @ admin @ c:irua:184722 |
Serial |
6998 |
| Permanent link to this record |
| |
|
| |
| Author |
Yagmurcukardes, M.; Senger, R.T.; Peeters, F.M.; Sahin, H. |
| Title |
Mechanical properties of monolayer GaS and GaSe crystals |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
| Volume |
94 |
Issue |
94 |
Pages |
245407 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The mechanical properties of monolayer GaS and GaSe crystals are investigated in terms of their elastic constants: in-plane stiffness (C), Poisson ratio (nu), and ultimate strength (sigma(U)) by means of first-principles calculations. The calculated elastic constants are compared with those of graphene and monolayer MoS2. Our results indicate that monolayer GaS is a stiffer material than monolayer GaSe crystals due to the more ionic character of the Ga-S bonds than the Ga-Se bonds. Although their Poisson ratio values are very close to each other, 0.26 and 0.25 for GaS and GaSe, respectively, monolayer GaS is a stronger material than monolayer GaSe due to its slightly higher sU value. However, GaS and GaSe crystals are found to be more ductile and flexible materials than graphene and MoS2. We have also analyzed the band-gap response of GaS and GaSe monolayers to biaxial tensile strain and predicted a semiconductor-metal crossover after 17% and 14% applied strain, respectively, for monolayer GaS and GaSe. In addition, we investigated how the mechanical properties are affected by charging. We found that the flexibility of single layer GaS and GaSe displays a sharp increase under 0.1e/cell charging due to the repulsive interactions between extra charges located on chalcogen atoms. These charging-controllable mechanical properties of single layers of GaS and GaSe can be of potential use for electromechanical applications. |
| Address |
|
| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000389503400008 |
Publication Date |
2016-12-05 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2469-9950;2469-9969; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
108 |
Open Access |
|
| Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges support from Bilim Akademisi-The Science Academy, Turkey under the BAGEP program. R.T.S. acknowledges the support from TUBITAK through project 114F397. ; |
Approved |
Most recent IF: 3.836 |
| Call Number |
UA @ lucian @ c:irua:139229 |
Serial |
4356 |
| Permanent link to this record |
| |
|
| |
| Author |
Shekarforoush, S.; Jalali, H.; Yagmurcukardes, M.; Milošević, M.V.; Neek-Amal, M. |
| Title |
Optoelectronic properties of confined water in angstrom-scale slits |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
| Volume |
102 |
Issue |
23 |
Pages |
235406 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The optoelectronic properties of confined water form one of the most active research areas in the past few years. Here we present the multiscale methodology to discern the out-of-plane electronic and dipolar dielectric constants (epsilon(el)(perpendicular to) and epsilon(diP)(perpendicular to)) of strongly confined water. We reveal that epsilon(perpendicular to el) and epsilon(diP)(perpendicular to) become comparable for water confined in angstrom-scale channels (with a height of less than 15 angstrom) within graphene (GE) and hexagonal boron nitride (hBN) bilayers. Channel height (h) associated with a minimum in both epsilon(e)(l)(perpendicular to) and epsilon(dip)(perpendicular to) is linked to the formation of the ordered structure of ice for h approximate to (7 -7.5) angstrom. The recently measured total dielectric constant epsilon(T)(perpendicular to) of nanoconfined water [L. Fumagalli et al., Science 360, 1339 (2018)] is corroborated by our results. Furthermore, we evaluate the contribution from the encapsulating membranes to the dielectric properties, as a function of the interlayer spacing, i.e., the height of the confining channel for water. Finally, we conduct analysis of the optical properties of both confined water and GE membranes, and show that the electron energy loss function of confined water strongly differs from that of bulk water. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000595856100004 |
Publication Date |
2020-12-04 |
| 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; WoS citing articles |
| Impact Factor |
3.7 |
Times cited |
1 |
Open Access |
|
| Notes |
; This work was supported by the Research Foundation – Flanders (FWO). M.Y. gratefully acknowledges his FWO postdoctoral mandate. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
| Call Number |
UA @ admin @ c:irua:175051 |
Serial |
6695 |
| Permanent link to this record |
| |
|
| |
| Author |
Yagmurcukardes, M.; Qin, Y.; Ozen, S.; Sayyad, M.; Peeters, F.M.; Tongay, S.; Sahin, H. |
| Title |
Quantum properties and applications of 2D Janus crystals and their superlattices |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Applied Physics Reviews |
Abbreviated Journal |
Appl Phys Rev |
| Volume |
7 |
Issue |
1 |
Pages |
011311-11316 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Two-dimensional (2D) Janus materials are a new class of materials with unique physical, chemical, and quantum properties. The name “Janus” originates from the ancient Roman god which has two faces, one looking to the future while the other facing the past. Janus has been used to describe special types of materials which have two faces at the nanoscale. This unique atomic arrangement has been shown to present rather exotic properties with applications in biology, chemistry, energy conversion, and quantum sciences. This review article aims to offer a comprehensive review of the emergent quantum properties of Janus materials. The review starts by introducing 0D Janus nanoparticles and 1D Janus nanotubes, and highlights their difference from classical ones. The design principles, synthesis, and the properties of graphene-based and chalcogenide-based Janus layers are then discussed. A particular emphasis is given to colossal built-in potential in 2D Janus layers and resulting quantum phenomena such as Rashba splitting, skyrmionics, excitonics, and 2D magnetic ordering. More recent theoretical predictions are discussed in 2D Janus superlattices when Janus layers are stacked onto each other. Finally, we discuss the tunable quantum properties and newly predicted 2D Janus layers waiting to be experimentally realized. The review serves as a complete summary of the 2D Janus library and predicted quantum properties in 2D Janus layers and their superlattices. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000519611500001 |
Publication Date |
2020-02-21 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1931-9401 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
15 |
Times cited |
158 |
Open Access |
|
| Notes |
; S.T. acknowledges support from NSF Contract Nos. DMR 1552220, DMR 1904716, and NSF CMMI 1933214. H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 117F095. H.S. acknowledges support from the Turkish Academy of Sciences under the GEBIP program. M.Y. is supported by the Flemish Science Foundation (FWO-Vl) through a postdoctoral fellowship. Part of this work was supported by the FLAG-ERA project TRANS2D-TMD. ; |
Approved |
Most recent IF: 15; 2020 IF: 13.667 |
| Call Number |
UA @ admin @ c:irua:167712 |
Serial |
6591 |
| 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 |
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 |
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| Corporate Author |
|
Thesis |
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| 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 |
Sun, P.Z.; Yagmurcukardes, M.; Zhang, R.; Kuang, W.J.; Lozada-Hidalgo, M.; Liu, B.L.; Cheng, H.-M.; Wang, F.C.; Peeters, F.M.; Grigorieva, I.V.; Geim, A.K. |
| Title |
Exponentially selective molecular sieving through angstrom pores |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Nature Communications |
Abbreviated Journal |
Nat Commun |
| Volume |
12 |
Issue |
1 |
Pages |
7170 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
Two-dimensional crystals with angstrom-scale pores are widely considered as candidates for a next generation of molecular separation technologies aiming to provide extreme, exponentially large selectivity combined with high flow rates. No such pores have been demonstrated experimentally. Here we study gas transport through individual graphene pores created by low intensity exposure to low kV electrons. Helium and hydrogen permeate easily through these pores whereas larger species such as xenon and methane are practically blocked. Permeating gases experience activation barriers that increase quadratically with molecules' kinetic diameter, and the effective diameter of the created pores is estimated as similar to 2 angstroms, about one missing carbon ring. Our work reveals stringent conditions for achieving the long sought-after exponential selectivity using porous two-dimensional membranes and suggests limits on their possible performance. Two-dimensional membranes with angstrom-sized pores are predicted to combine high permeability with exceptional selectivity, but experimental demonstration has been challenging. Here the authors realize angstrom-sized pores in monolayer graphene and demonstrate gas transport with activation barriers increasing quadratically with the molecular kinetic diameter. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000728562700016 |
Publication Date |
2021-12-09 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2041-1723 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
12.124 |
Times cited |
28 |
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 12.124 |
| Call Number |
UA @ admin @ c:irua:184840 |
Serial |
6989 |
| Permanent link to this record |
| |
|
| |
| Author |
Kahraman, Z.; Kandemir, A.; Yagmurcukardes, M.; Sahin, H. |
| Title |
Single-layer Janus-type platinum dichalcogenides and their heterostructures |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
| Volume |
123 |
Issue |
7 |
Pages |
4549-4557 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
Ultrathin two-dimensional Janus-type platinum dichalcogenide crystals formed by two different atoms at opposite surfaces are investigated by performing state-of-the-art density functional theory calculations. First, it is shown that single-layer PtX2 structures (where X = S, Se, or Te) crystallize into the dynamically stable IT phase and are indirect band gap semiconductors. It is also found that the substitutional chalcogen doping in all PtX2 structures is favorable via replacement of surface atoms with a smaller chalcogen atom, and such a process leads to the formation of Janus-type platinum dichalcogenides (XPtY, where X and Y stand for S, Se, or Te) which are novel single-layer crystals. While all Janus structures are indirect band gap semiconductors as their binary analogues, their Raman spectra show distinctive features that stem from the broken out-of-plane symmetry. In addition, it is revealed that the construction of Janus crystals enhances the piezoelectric constants of PtX2 crystals significantly both in the in plane and in the out-of-plane directions. Moreover, it is shown that vertically stacked van der Waals heterostructures of binary and ternary (Janus) platinum dichalcogenides offer a wide range of electronic features by forming bilayer heterojunctions of type-I, type-II, and type-III, respectively. Our findings reveal that Janus-type ultrathin platinum dichalcogenide crystals are quite promising materials for optoelectronic device applications. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000459836900071 |
Publication Date |
2019-01-24 |
| 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 |
20 |
Open Access |
|
| Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. and Z.K. acknowledge financial support from the TUBITAK under the project number 117F095. This work is supported by the Flemish Science Foundation (FWO-Vl) by a post-doctoral fellowship (M.Y.). H.S. acknowledges support from Turkiye Bilimler Akademisi-Turkish Academy of Sciences under the GEBIP program. ; |
Approved |
Most recent IF: 4.536 |
| Call Number |
UA @ admin @ c:irua:158617 |
Serial |
5229 |
| Permanent link to this record |
| |
|
| |
| Author |
Badalov, S.V.; Yagmurcukardes, M.; Peeters, F.M.; Sahin, H. |
| Title |
Enhanced stability of single-layer w-Gallenene through hydrogenation |
Type |
A1 Journal article |
| Year |
2018 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
| Volume |
122 |
Issue |
49 |
Pages |
28302-28309 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
Using density functional theory based first-principles calculations, the effect of surface hydrogenation on the structural, dynamical, electronic, and mechanical properties of monolayer washboard-gallenene (w-gallenene) is investigated. It is found that the dynamically stabilized strained monolayer of w-gallenene has a metallic nonmagnetic ground state. Both one-sided and two-sided hydrogenations of w-gallenene suppress its dynamical instability even when unstrained. Unlike one-sided hydrogenated monolayer w-gallenene (os-w-gallenene), two-sided hydrogenated monolayer w-gallenene (ts-w-gallenene) possesses the same crystal structure as w-gallenene. Electronic band structure calculations reveal that monolayers of hydrogenated derivatives of w-gallenene exhibit also metallic nonmagnetic ground state. Moreover, the linear-elastic constants, in-plane stiffness and Poisson ratio, are enhanced by hydrogenation, which is opposite to the behavior of other hydrogenated monolayer crystals. Furthermore, monolayer w-gallenene and ts-w-gallenene remain dynamically stable up to relatively higher biaxial strains as compared to borophene. With its enhanced dynamical stability, robust metallic character, and enhanced linear-elastic properties, hydrogenated monolayer w-gallenene is a potential candidate for nanodevice applications as a two-dimensional flexible metal. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000453488300053 |
Publication Date |
2018-11-12 |
| 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 |
20 |
Open Access |
|
| Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges support from Turkish Academy of Sciences under the GEBIP program. This work was supported by FLAG-ERA project TRANS-2D-TMD. This work is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: 4.536 |
| Call Number |
UA @ admin @ c:irua:156229 |
Serial |
5210 |
| Permanent link to this record |
| |
|
| |
| Author |
Yagmurcukardes, M.; Peeters, F.M. |
| Title |
Stable single layer of Janus MoSO: strong out-of-plane piezoelectricity |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
| Volume |
101 |
Issue |
15 |
Pages |
155205-155208 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Using density functional theory based first-principles calculations, we predict the dynamically stable 1H phase of a Janus single layer composed of S-Mo-O atomic layers. It is an indirect band gap semiconductor exhibiting strong polarization arising from the charge difference on the two surfaces. In contrast to 1H phases of MoS2 and MoO2, Janus MoSO is found to possess four Raman active phonon modes and a large out-of-plane piezoelectric coefficient which is absent in fully symmetric single layers of MoS2 and MoO2. We investigated the electronic and phononic properties under applied biaxial strain and found an electronic phase transition with tensile strain while the conduction band edge displays a shift when under compressive strain. Furthermore, single-layer MoSO exhibits phononic stability up to 5% of compressive and 11% of tensile strain with significant phonon shifts. The phonon instability is shown to arise from the soft in-plane and out-of-plane acoustic modes at finite wave vector. The large strain tolerance of Janus MoSO is important for nanoelastic applications. In view of the dynamical stability even under moderate strain, we expect that Janus MoSO can be fabricated in the common 1H phase with a strong out-of-plane piezoelectric coefficient. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000528507900003 |
Publication Date |
2020-04-24 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.7 |
Times cited |
66 |
Open Access |
|
| Notes |
; Computational resources were provided by the Flemish Supercomputer Center (VSC). M.Y. is supported by the Flemish Science Foundation (FWO-Vl) through a postdoctoral fellowship. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
| Call Number |
UA @ admin @ c:irua:169566 |
Serial |
6614 |
| Permanent link to this record |
| |
|
| |
| Author |
Yagmurcukardes, M.; Ozen, S.; Iyikanat, F.; Peeters, F.M.; Sahin, H. |
| Title |
Raman fingerprint of stacking order in HfS2-Ca(OH)(2) heterobilayer |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
| Volume |
99 |
Issue |
20 |
Pages |
205405 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Using density functional theory-based first-principles calculations, we investigate the stacking order dependence of the electronic and vibrational properties of HfS2-Ca(OH)(2) heterobilayer structures. It is shown that while the different stacking types exhibit similar electronic and optical properties, they are distinguishable from each other in terms of their vibrational properties. Our findings on the vibrational properties are the following: (i) from the interlayer shear (SM) and layer breathing (LBM) modes we are able to deduce the AB' stacking order, (ii) in addition, the AB' stacking type can also be identified via the phonon softening of E-g(I) and A(g)(III) modes which harden in the other two stacking types, and (iii) importantly, the ultrahigh frequency regime possesses distinctive properties from which we can distinguish between all stacking types. Moreover, the differences in optical and vibrational properties of various stacking types are driven by two physical effects, induced biaxial strain on the layers and the layer-layer interaction. Our results reveal that with both the phonon frequencies and corresponding activities, the Raman spectrum possesses distinctive properties for monitoring the stacking type in novel vertical heterostructures constructed by alkaline-earth-metal hydroxides. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000467387800010 |
Publication Date |
2019-05-06 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
27 |
Open Access |
|
| Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under the Project No. 117F095. H.S. acknowledges support from Turkish Academy of Sciences under the GEBIP program. This work is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: 3.836 |
| Call Number |
UA @ admin @ c:irua:160334 |
Serial |
5226 |
| Permanent link to this record |
| |
|
| |
| Author |
Yagmurcukardes, M.; Peeters, F.M.; Sahin, H. |
| Title |
Electronic and vibrational properties of PbI2: From bulk to monolayer |
Type |
A1 Journal article |
| Year |
2018 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
| Volume |
98 |
Issue |
8 |
Pages |
085431 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Using first-principles calculations, we study the dependence of the electronic and vibrational properties of multilayered PbI2 crystals on the number of layers and focus on the electronic-band structure and the Raman spectrum. Electronic-band structure calculations reveal that the direct or indirect semiconducting behavior of PbI2 is strongly influenced by the number of layers. We find that at 3L thickness there is a direct-to-indirect band gap transition (from bulk-to-monolayer). It is shown that in the Raman spectrum two prominent peaks, A(1g) and E-g, exhibit phonon hardening with an increasing number of layers due to the interlayer van der Waals interaction. Moreover, the Raman activity of the A(1g) mode significantly increases with an increasing number of layers due to the enhanced out-of-plane dielectric constant in the few-layer case. We further characterize rigid-layer vibrations of low-frequency interlayer shear (C) and breathing (LB) modes in few-layer PbI2. A reduced monatomic (linear) chain model (LCM) provides a fairly accurate picture of the number of layers dependence of the low-frequency modes and it is shown also to be a powerful tool to study the interlayer coupling strength in layered PbI2. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
|
| Language |
|
Wos |
000442667200008 |
Publication Date |
2018-08-24 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
41 |
Open Access |
|
| Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 117F095. Part of this work was supported by FLAG-ERA project TRANS-2D-TMD. ; |
Approved |
Most recent IF: 3.836 |
| Call Number |
UA @ lucian @ c:irua:153716UA @ admin @ c:irua:153716 |
Serial |
5097 |
| Permanent link to this record |
| |
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| |
| Author |
Nakhaee, M.; Yagmurcukardes, M.; Ketabi, S.A.; Peeters, F.M. |
| Title |
Single-layer structures of a100- and b010-Gallenene : a tight-binding approach |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
21 |
Issue |
28 |
Pages |
15798-15804 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Using the simplified linear combination of atomic orbitals (LCAO) method in combination with ab initio calculations, we construct a tight-binding (TB) model for two different crystal structures of monolayer gallium: a(100)- and b(010)-Gallenene. The analytical expression for the Hamiltonian and numerical results for the overlap matrix elements between different orbitals of the Ga atoms and for the Slater and Koster (SK) integrals are obtained. We find that the compaction of different structures affects significantly the formation of the orbitals. The results for a(100)-Gallenene can be very well explained with an orthogonal basis set, while for b(010)-Gallenene we have to assume a non-orthogonal basis set in order to construct the TB model. Moreover, the transmission properties of nanoribbons of both monolayers oriented along the AC and ZZ directions are also investigated and it is shown that both AC- and ZZ-b(010)-Gallenene nanoribbons exhibit semiconducting behavior with zero transmission while those of a(100)-Gallenene nanoribbons are metallic. |
| Address |
|
| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
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Editor |
|
| Language |
|
Wos |
000476603700057 |
Publication Date |
2019-06-27 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.123 |
Times cited |
14 |
Open Access |
|
| Notes |
; This work is supported by the Methusalem program of the Flemish government and the FLAG-ERA project TRANS-2D-TMD. This work is supported by the Flemish Science Foundation (FWO-Vl) by a post-doctoral fellowship (M. Y.). M. N. is partially supported by BFO (Uantwerpen). ; |
Approved |
Most recent IF: 4.123 |
| Call Number |
UA @ admin @ c:irua:161881 |
Serial |
5427 |
| Permanent link to this record |
| |
|
| |
| Author |
Eren, I.; Ozen, S.; Sozen, Y.; Yagmurcukardes, M.; Sahin, H. |
| Title |
Vertical van der Waals heterostructure of single layer InSe and SiGe |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
| Volume |
123 |
Issue |
51 |
Pages |
31232-31237 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
We present a first-principles investigation on the stability, electronic structure, and mechanical response of ultrathin heterostructures composed of single layers of InSe and SiGe. First, by performing total energy optimization and phonon calculations, we show that single layers of InSe and SiGe can form dynamically stable heterostructures in 12 different stacking types. Valence and conduction band edges of the heterobilayers form a type-I heterojunction having a tiny band gap ranging between 0.09 and 0.48 eV. Calculations on elastic-stiffness tensor reveal that two mechanically soft single layers form a heterostructure which is stiffer than the constituent layers because of relatively strong interlayer interaction. Moreover, phonon analysis shows that the bilayer heterostructure has highly Raman active modes at 205.3 and 43.7 cm(-1), stemming from the out-of-plane interlayer mode and layer breathing mode, respectively. Our results show that, as a stable type-I heterojunction, ultrathin heterobilayer of InSe/SiGe holds promise for nanoscale device applications. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000505632900050 |
Publication Date |
2019-12-03 |
| 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 |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 4.536 |
| Call Number |
UA @ admin @ c:irua:165718 |
Serial |
6332 |
| Permanent link to this record |
| |
|
| |
| Author |
Yorulmaz, U.; Šabani, D.; Yagmurcukardes, M.; Sevik, C.; Milošević, M.V. |
| Title |
High-throughput analysis of tetragonal transition metal Xenes |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
24 |
Issue |
48 |
Pages |
29406-29412 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We report a high-throughput first-principles characterization of the structural, mechanical, electronic, and vibrational properties of tetragonal single-layer transition metal Xenes (t-TMXs). Our calculations revealed 22 dynamically, mechanically and chemically stable structures among the 96 possible free-standing layers present in the t-TMX family. As a fingerprint for their structural identification, we identified four characteristic Raman active phonon modes, namely three in-plane and one out-of-plane optical branches, with various intensities and frequencies depending on the material in question. Spin-polarized electronic calculations demonstrated that anti-ferromagnetic (AFM) metals, ferromagnetic (FM) metals, AFM semiconductors, and non-magnetic semiconductor materials exist within this family, evidencing the potential of t-TMXs for further use in multifunctional heterostructures. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
|
| Language |
|
Wos |
000892446100001 |
Publication Date |
2022-11-30 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
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Edition |
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| ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.3 |
Times cited |
1 |
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 3.3 |
| Call Number |
UA @ admin @ c:irua:192762 |
Serial |
7310 |
| Permanent link to this record |
| |
|
| |
| Author |
Akbali, B.; Yagmurcukardes, M.; Peeters, F.M.; Lin, H.-Y.; Lin, T.-Y.; Chen, W.-H.; Maher, S.; Chen, T.-Y.; Huang, C.-H. |
| Title |
Determining the molecular orientation on the metal nanoparticle surface through surface-enhanced Raman spectroscopy and density functional theory simulations |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
| Volume |
125 |
Issue |
29 |
Pages |
16289-16295 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
We report here the efficacy of surface-enhanced Raman spectroscopy (SERS) measurements as a probe for molecular orientation. 4-Aminobenzoic acid (PABA) on a surface consisting of silver (Ag) nanoparticles (NPs) is investigated. We find that the orientation of the PABA molecule on the SERS substrate is estimated based on the relative change in the magnitude of the C-H stretching bands on the SERS substrate, and it is found that the molecule assumes a horizontal orientation on the Ag-NP surface. The strong molecule-metal interaction is determined by an abnormal enhanced SERS band appearing at 980 cm(-1), and the peak is assigned to an out-of-plane amine vibrational mode, which is supported by our ab initio calculations. DFT-based Raman activity calculations corroborate the SERS results, revealing that (i) the PABA molecule attaches to the surface of Ag-NPs with its alpha dimers rather than single-molecule binding and (ii) the molecule preserves its alpha dimers in an aqueous environment. Our results demonstrate that SERS can be used to gain deeper insights into the molecular orientation on metal nanoparticle surfaces. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000680445800055 |
Publication Date |
2021-07-19 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
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Edition |
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| ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.536 |
Times cited |
9 |
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 4.536 |
| Call Number |
UA @ admin @ c:irua:180455 |
Serial |
6978 |
| Permanent link to this record |
