Records |
Author |
Bacaksiz, C.; Sahin, H.; Ozaydin, H.D.; Horzum, S.; Senger, R.T.; Peeters, F.M. |
Title |
Hexagonal A1N : dimensional-crossover-driven band-gap transition |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
91 |
Issue |
91 |
Pages |
085430 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Motivated by a recent experiment that reported the successful synthesis of hexagonal (h) AlN [Tsipas et al., Appl. Phys. Lett. 103, 251605 (2013)], we investigate structural, electronic, and vibrational properties of bulk, bilayer, and monolayer structures of h-AlN by using first-principles calculations. We show that the hexagonal phase of the bulk h-AlN is a stable direct-band-gap semiconductor. The calculated phonon spectrum displays a rigid-layer shear mode at 274 cm(-1) and an E-g mode at 703 cm(-1), which are observable by Raman measurements. In addition, single-layer h-AlN is an indirect-band-gap semiconductor with a nonmagnetic ground state. For the bilayer structure, AA'-type stacking is found to be the most favorable one, and interlayer interaction is strong. While N-layered h-AlN is an indirect-band-gap semiconductor for N = 1 – 9, we predict that thicker structures (N >= 10) have a direct band gap at the Gamma point. The number-of-layer-dependent band-gap transitions in h-AlN is interesting in that it is significantly different from the indirect-to-direct crossover obtained in the transition-metal dichalcogenides. |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000350319200020 |
Publication Date |
2015-02-27 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
99 |
Open Access |
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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, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). C.B. and R.T.S. acknowledge the support from TUBITAK Project No 114F397. H.S. is supported by a FWO Pegasus Long Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
Call Number |
c:irua:125416 |
Serial |
1421 |
Permanent link to this record |
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Author |
Torun, E.; Sahin, H.; Bacaksiz, C.; Senger, R.T.; Peeters, F.M. |
Title |
Tuning the magnetic anisotropy in single-layer crystal structures |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
92 |
Issue |
92 |
Pages |
104407 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The effect of an applied electric field and the effect of charging are investigated on themagnetic anisotropy (MA) of various stable two-dimensional (2D) crystals such as graphene, FeCl2, graphone, fluorographene, and MoTe2 using first-principles calculations. We found that themagnetocrystalline anisotropy energy of Co-on-graphene and Os-doped-MoTe2 systems change linearly with electric field, opening the possibility of electric field tuningMAof these compounds. In addition, charging can rotate the easy-axis direction ofCo-on-graphene andOs-doped-MoTe2 systems from the out-of-plane (in-plane) to in-plane (out-of-plane) direction. The tunable MA of the studied materials is crucial for nanoscale electronic technologies such as data storage and spintronics devices. Our results show that controlling the MA of the mentioned 2D crystal structures can be realized in various ways, and this can lead to the emergence of a wide range of potential applications where the tuning and switching of magnetic functionalities are important. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000360961400004 |
Publication Date |
2015-09-11 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121; 1550-235x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
37 |
Open Access |
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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, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules Foundation. H.S. is supported by a FWO Pegasus Marie Curie Fellowship. C.B. and R.T.S. acknowledge support from TUBITAK Project No. 111T318. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
Call Number |
UA @ lucian @ c:irua:127838 |
Serial |
4269 |
Permanent link to this record |
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Author |
Bacaksiz, C.; Cahangirov, S.; Rubio, A.; Senger, R.T.; Peeters, F.M.; Sahin, H. |
Title |
Bilayer SnS2 : tunable stacking sequence by charging and loading pressure |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
93 |
Issue |
93 |
Pages |
125403 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Employing density functional theory-based methods, we investigate monolayer and bilayer structures of hexagonal SnS2, which is a recently synthesized monolayer metal dichalcogenide. Comparison of the 1H and 1T phases of monolayer SnS2 confirms the ground state to be the 1T phase. In its bilayer structure we examine different stacking configurations of the two layers. It is found that the interlayer coupling in bilayer SnS2 is weaker than that of typical transition-metal dichalcogenides so that alternative stacking orders have similar structural parameters and they are separated with low energy barriers. A possible signature of the stacking order in the SnS2 bilayer has been sought in the calculated absorbance and reflectivity spectra. We also study the effects of the external electric field, charging, and loading pressure on the characteristic properties of bilayer SnS2. It is found that (i) the electric field increases the coupling between the layers at its preferred stacking order, so the barrier height increases, (ii) the bang gap value can be tuned by the external E field and under sufficient E field, the bilayer SnS2 can become a semimetal, (iii) the most favorable stacking order can be switched by charging, and (iv) a loading pressure exceeding 3 GPa changes the stacking order. The E-field tunable band gap and easily tunable stacking sequence of SnS2 layers make this 2D crystal structure a good candidate for field effect transistor and nanoscale lubricant applications. |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000371405000005 |
Publication Date |
2016-03-03 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9950;2469-9969; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
38 |
Open Access |
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Notes |
; The calculations were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). C.B., H.S., and R.T.S. acknowledge support from TUBITAK Project No. 114F397. H.S. is supported by an FWO Pegasus Marie Curie Fellowship. S.C. and A.R. acknowledge financial support from the Marie Curie grant FP7-PEOPLE-2013-IEF Project No. 628876, the European Research Council (ERC-2010-AdG-267374), and Spanish grant Grupos Consolidados (IT578-13). S.C. acknowledges support from the Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 115F388. ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ lucian @ c:irua:132345 |
Serial |
4144 |
Permanent link to this record |
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Author |
Sahin, H.; Torun, E.; Bacaksiz, C.; Horzum, S.; Kang, J.; Senger, R.T.; Peeters, F.M. |
Title |
Computing optical properties of ultra-thin crystals |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Wiley Interdisciplinary Reviews: Computational Molecular Science |
Abbreviated Journal |
Wires Comput Mol Sci |
Volume |
6 |
Issue |
6 |
Pages |
351-368 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
An overview is given of recent advances in experimental and theoretical understanding of optical properties of ultra-thin crystal structures (graphene, phosphorene, silicene, MoS2 , MoSe2, WS2, WSe2, h-AlN, h-BN, fluorographene, and graphane). Ultra-thin crystals are atomically thick-layered crystals that have unique properties which differ from their 3D counterpart. Because of the difficulties in the synthesis of few-atom-thick crystal structures, which are thought to be the main building blocks of future nanotechnology, reliable theoretical predictions of their electronic, vibrational, and optical properties are of great importance. Recent studies revealed the reliable predictive power of existing theoretical approaches based on density functional theory. (C) 2016 John Wiley & Sons, Ltd WIREs Comput Mol Sci 2016, 6:351-368. doi: 10.1002/wcms.1252 For further resources related to this article, please visit the . |
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Place of Publication |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000379267300002 |
Publication Date |
2016-02-20 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1759-0876 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
14.016 |
Times cited |
14 |
Open Access |
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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, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. is supported by a FWO Pegasus Long Marie Curie Fellowship. J.K. is supported by a FWO Pegasus short Marie Curie Fellowship. ; |
Approved |
Most recent IF: 14.016 |
Call Number |
UA @ lucian @ c:irua:134649 |
Serial |
4155 |
Permanent link to this record |
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Author |
Tomak, A.; Bacaksiz, C.; Mendirek, G.; Sahin, H.; Hur, D.; Gorgun, K.; Senger, R.T.; Birer, O.; Peeters, F.M.; Zareie, H.M. |
Title |
Structural changes in a Schiff base molecular assembly initiated by scanning tunneling microscopy tip |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Nanotechnology |
Abbreviated Journal |
Nanotechnology |
Volume |
27 |
Issue |
27 |
Pages |
335601 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
We report the controlled self-organization and switching of newly designed Schiff base (E)-4-((4-(phenylethynyl) benzylidene) amino) benzenethiol (EPBB) molecules on a Au (111) surface at room temperature. Scanning tunneling microscopy and spectroscopy (STM/STS) were used to image and analyze the conformational changes of the EPBB molecules. The conformational change of the molecules was induced by using the STM tip while increasing the tunneling current. The switching of a domain or island of molecules was shown to be induced by the STM tip during scanning. Unambiguous fingerprints of the switching mechanism were observed via STM/STS measurements. Surface-enhanced Raman scattering was employed, to control and identify quantitatively the switching mechanism of molecules in a monolayer. Density functional theory calculations were also performed in order to understand the microscopic details of the switching mechanism. These calculations revealed that the molecular switching behavior stemmed from the strong interaction of the EPBB molecules with the STM tip. Our approach to controlling intermolecular mechanics provides a path towards the bottom-up assembly of more sophisticated molecular machines. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Bristol |
Editor |
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Language |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000383780500012 |
Publication Date |
2016-07-05 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0957-4484 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.44 |
Times cited |
2 |
Open Access |
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Notes |
; The authors acknowledge financial support from TUBITAK (PROJECT NO: 112T507). This work was also supported by the Flemish Science Foundation (FWO-Vl). Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid-Infrastructure). HS is supported by an FWO Pegasus Long Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.44 |
Call Number |
UA @ lucian @ c:irua:137155 |
Serial |
4363 |
Permanent link to this record |
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Author |
Aydin, H.; Bacaksiz, C.; Yagmurcukardes, N.; Karakaya, C.; Mermer, O.; Can, M.; Senger, R.T.; Sahin, H.; Selamet, Y. |
Title |
Experimental and computational investigation of graphene/SAMs/n-Si Schottky diodes |
Type |
A1 Journal article |
Year |
2018 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
Volume |
428 |
Issue |
428 |
Pages |
1010-1017 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We have investigated the effect of two different self-assembled monolayers (SAMs) on electrical characteristics of bilayer graphene (BLG)/n-Si Schottky diodes. Novel 4“bis(diphenylamino)-1, 1':3”-terpheny1-5' carboxylic acids (TPA) and 4,4-di-9H-carbazol-9-y1-1,1':3'1'-terpheny1-5' carboxylic acid (CAR) aromatic SAMs have been used to modify n-Si surfaces. Cyclic voltammetry (CV) and Kelvin probe force microscopy (KPFM) results have been evaluated to verify the modification of n-Si surface. The current-voltage (I-V) characteristics of bare and SAMs modified devices show rectification behaviour verifying a Schottky junction at the interface. The ideality factors (n) from ln(I)-V dependences were determined as 2.13,1.96 and 2.07 for BLG/n-Si, BLG/TPA/n-Si and BLG/CAR/n-Si Schottky diodes, respectively. In addition, Schottky barrier height (SBH) and series resistance (Rs) of SAMs modified diodes were decreased compared to bare diode due to the formation of a compatible interface between graphene and Si as well as n-n interaction between aromatic SAMs and graphene. The CAR-based device exhibits better diode characteristic compared to the TPA-based device. Computational simulations show that the BLG/CAR system exhibits smaller energy-level-differences than the BLG/TPA, which supports the experimental findings of a lower Schottky barrier and series resistance in BLG/CAR diode. (C) 2017 Elsevier B.V. All rights reserved. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000415227000128 |
Publication Date |
2017-09-29 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0169-4332 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.387 |
Times cited |
2 |
Open Access |
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Notes |
; This work was supported by TUBITAK (The Scientific and Technical Research Council of Turkey) with project number 112T946. We also thank AQuReC (Applied Quantum Research Center) for Raman measurements. 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. ; |
Approved |
Most recent IF: 3.387 |
Call Number |
UA @ lucian @ c:irua:154608UA @ admin @ c:irua:154608 |
Serial |
5101 |
Permanent link to this record |
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Author |
Yagmurcukardes, M.; Bacaksiz, C.; Unsal, E.; Akbali, B.; Senger, R.T.; Sahin, H. |
Title |
Strain mapping in single-layer two-dimensional crystals via Raman activity |
Type |
A1 Journal article |
Year |
2018 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
97 |
Issue |
11 |
Pages |
115427 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
By performing density functional theory-based ab initio calculations, Raman-active phonon modes of single-layer two-dimensional (2D) materials and the effect of in-plane biaxial strain on the peak frequencies and corresponding activities of the Raman-active modes are calculated. Our findings confirm the Raman spectrum of the unstrained 2D crystals and provide expected variations in the Raman-active modes of the crystals under in-plane biaxial strain. The results are summarized as follows: (i) frequencies of the phonon modes soften (harden) under applied tensile (compressive) strains; (ii) the response of the Raman activities to applied strain for the in-plane and out-of-plane vibrational modes have opposite trends, thus, the built-in strains in the materials can be monitored by tracking the relative activities of those modes; (iii) in particular, the A peak in single-layer Si and Ge disappears under a critical tensile strain; (iv) especially in mono-and diatomic single layers, the shift of the peak frequencies is a stronger indication of the strain rather than the change in Raman activities; (v) Raman-active modes of single-layer ReX2 (X = S, Se) are almost irresponsive to the applied strain. Strain-induced modifications in the Raman spectrum of 2D materials in terms of the peak positions and the relative Raman activities of the modes could be a convenient tool for characterization. |
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Corporate Author |
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Thesis |
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Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
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Language |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000427799300006 |
Publication Date |
2018-03-19 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
21 |
Open Access |
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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. 116C073. ; |
Approved |
Most recent IF: 3.836 |
Call Number |
UA @ lucian @ c:irua:150840UA @ admin @ c:irua:150840 |
Serial |
4979 |
Permanent link to this record |
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Author |
Gul, A.; Bacaksiz, C.; Unsal, E.; Akbali, B.; Tomak, A.; Zareie, H.M.; Sahin, H. |
Title |
Theoretical and experimental investigation of conjugation of 1,6-hexanedithiol on MoS2 |
Type |
A1 Journal article |
Year |
2018 |
Publication |
Materials Research Express |
Abbreviated Journal |
Mater Res Express |
Volume |
5 |
Issue |
3 |
Pages |
036415 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We report an experimental and theoretical investigation of conjugation of 1,6-Hexaneditihiol (HDT) on MoS2 which is prepared by mixing MoS2 structure and HDT molecules in proper solvent. Raman spectra and the calculated phonon bands reveal that the HDT molecules bind covalently to MoS2. Surface morphology of MoS2/HDTstructure is changed upon conjugation ofHDTon MoS2 and characterized by using Scanning Electron Microscope (SEM). Density Functional Theory (DFT) based calculations show that HOMO-LUMO band gap of HDT is altered after the conjugation and two-S binding (handle-like) configuration is energetically most favorable among three different structures. This study displays that the facile thiol functionalization process of MoS2 is promising strategy for obtaining solution processable MoS2. |
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Corporate Author |
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Thesis |
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Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
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Language |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000428781400003 |
Publication Date |
2018-03-07 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2053-1591 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.068 |
Times cited |
2 |
Open Access |
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Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). HS acknowledges financial support from the TUBITAK under the project number 116C073. HS acknowledges support from Bilim Akademisi-The Science Academy, Turkey under the BAGEP program. ; |
Approved |
Most recent IF: 1.068 |
Call Number |
UA @ lucian @ c:irua:154607UA @ admin @ c:irua:154607 |
Serial |
5133 |
Permanent link to this record |
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Author |
Mogg, L.; Hao, G.-P.; Zhang, S.; Bacaksiz, C.; Zou, Y.; Haigh, S.J.; Peeters, F.M.; Geim, A.K.; Lozada-Hidalgo, M. |
Title |
Atomically thin micas as proton-conducting membranes |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Nature nanotechnology |
Abbreviated Journal |
Nat Nanotechnol |
Volume |
14 |
Issue |
10 |
Pages |
962-+ |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Monolayers of graphene and hexagonal boron nitride (hBN) are highly permeable to thermal protons1,2. For thicker two-dimensional (2D) materials, proton conductivity diminishes exponentially, so that, for example, monolayer MoS2 that is just three atoms thick is completely impermeable to protons1. This seemed to suggest that only one-atom-thick crystals could be used as proton-conducting membranes. Here, we show that few-layer micas that are rather thick on the atomic scale become excellent proton conductors if native cations are ion-exchanged for protons. Their areal conductivity exceeds that of graphene and hBN by one to two orders of magnitude. Importantly, ion-exchanged 2D micas exhibit this high conductivity inside the infamous gap for proton-conducting materials3, which extends from ∼100 °C to 500 °C. Areal conductivity of proton-exchanged monolayer micas can reach above 100 S cm−2 at 500 °C, well above the current requirements for the industry roadmap4. We attribute the fast proton permeation to ~5-Å-wide tubular channels that perforate micas’ crystal structure, which, after ion exchange, contain only hydroxyl groups inside. Our work indicates that there could be other 2D crystals5 with similar nanometre-scale channels, which could help close the materials gap in proton-conducting applications. |
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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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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000488977100016 |
Publication Date |
2019-09-02 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1748-3387; 1748-3395 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
38.986 |
Times cited |
44 |
Open Access |
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Notes |
; The work was supported by the Lloyd's Register Foundation, the Engineering and Physical Sciences Research Council (EPSRC)-EP/N010345/1, EP/M010619/1 and EP/ P009050/1, the European Research Council, the Graphene Flagship and the Royal Society. M.L.-H. acknowledges a Leverhulme Early Career Fellowship, G.-P.H. acknowledges a Marie Curie International Incoming Fellowship, and L.M. acknowledges the EPSRC NOWNano programme for funding. Y.Z. acknowledges the assistance of Eric Prestat in TEM specimen preparation. Computational resources were provided by the TUBITAK ULAKBIM High Performance and Grid Computing Center (TR-Grid e-Infrastructure). ; |
Approved |
Most recent IF: 38.986 |
Call Number |
UA @ admin @ c:irua:163589 |
Serial |
5407 |
Permanent link to this record |
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Author |
Li, L.L.; Bacaksiz, C.; Nakhaee, M.; Pentcheva, R.; Peeters, F.M.; Yagmurcukardes, M. |
Title |
Single-layer Janus black arsenic-phosphorus (b-AsP): optical dichroism, anisotropic vibrational, thermal, and elastic properties |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
101 |
Issue |
13 |
Pages |
134102-134109 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
By using density functional theory (DFT) calculations, we predict a puckered, dynamically stable Janus single-layer black arsenic-phosphorus (b-AsP), which is composed of two different atomic sublayers, arsenic and phosphorus atoms. The calculated phonon spectrum reveals that Janus single-layer b-AsP is dynamically stable with either pure or coupled optical phonon branches arising from As and P atoms. The calculated Raman spectrum indicates that due to the relatively strong P-P bonds, As atoms have no contribution to the highfrequency optical vibrations. In addition, the orientation-dependent isovolume heat capacity reveals anisotropic contributions of LA and TA phonon branches to the low-temperature thermal properties. Unlike pristine single layers of b-As and b-P, Janus single-layer b-AsP exhibits additional out-of-plane asymmetry which leads to important consequences for its electronic, optical, and elastic properties. In contrast to single-layer b-As, Janus single-layer b-AsP is found to possess a direct band gap dominated by the P atoms. Moreover, real and imaginary parts of the dynamical dielectric function, including excitonic effects, reveal the highly anisotropic optical feature of the Janus single-layer. A tight-binding (TB) model is also presented for Janus single-layer b-AsP, and it is shown that, with up to seven nearest hoppings, the TB model reproduces well the DFT band structure in the low-energy region around the band gap. This TB model can be used in combination with the Green's function approach to study, e.g., quantum transport in finite systems based on Janus single-layer b-AsP. Furthermore, the linear-elastic properties of Janus single-layer b-AsP are investigated, and the orientation-dependent in-plane stiffness and Poisson ratio are calculated. It is found that the Janus single layer exhibits strong in-plane anisotropy in its Poisson ratio much larger than that of single-layer b-P. This Janus single layer is relevant for promising applications in optical dichroism and anisotropic nanoelasticity. |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000524531900001 |
Publication Date |
2020-04-09 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
39 |
Open Access |
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Notes |
; This work was supported by the German Science Foundation (DFG) within SFB/TRR80 (project G3) and the FLAGERA project TRANS-2D-TMD. M.Y. was supported by a postdoctoral fellowship from the Flemish Science Foundation (FWO-Vl). Computational resources were provided by the Flemish Supercomputer Center (VSC) and Leibniz Supercomputer Centrum (project pr87ro). ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:168554 |
Serial |
6602 |
Permanent link to this record |
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Author |
Bacaksiz, C.; Yagmurcukardes, M.; Peeters, F.M.; Milošević, M.V. |
Title |
Hematite at its thinnest limit |
Type |
A1 Journal article |
Year |
2020 |
Publication |
2d Materials |
Abbreviated Journal |
2D Mater |
Volume |
7 |
Issue |
2 |
Pages |
025029 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Motivated by the recent synthesis of two-dimensional alpha-Fe2O3 (Balan et al 2018 Nat. Nanotechnol. 13 602), we analyze the structural, vibrational, electronic and magnetic properties of single- and few-layer alpha-Fe2O3 compared to bulk, by ab initio and Monte-Carlo simulations. We reveal how monolayer alpha-Fe2O3 (hematene) can be distinguished from the few-layer structures, and how they all differ from bulk through observable Raman spectra. The optical spectra exhibit gradual shift of the prominent peak to higher energy, as well as additional features at lower energy when alpha-Fe2O3 is thinned down to a monolayer. Both optical and electronic properties have strong spin asymmetry, meaning that lower-energy optical and electronic activities are allowed for the single-spin state. Finally, our considerations of magnetic properties reveal that 2D hematite has anti-ferromagnetic ground state for all thicknesses, but the critical temperature for Morin transition increases with decreasing sample thickness. On all accounts, the link to available experimental data is made, and further measurements are prompted. |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000537341000002 |
Publication Date |
2020-01-20 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2053-1583 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
5.5 |
Times cited |
12 |
Open Access |
|
Notes |
; This work was supported by Research Foundation-Flanders (FWO-Vlaanderen). Computational resources were provided by Flemish Supercomputer Center(VSC), and TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). Part of this work was also supported by FLAG-ERA project TRANS-2D-TMD and TOPBOF-UAntwerp. MY was supported by a postdoctoral fellowship from the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 5.5; 2020 IF: 6.937 |
Call Number |
UA @ admin @ c:irua:170301 |
Serial |
6533 |
Permanent link to this record |
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Author |
Griffin, E.; Mogg, L.; Hao, G.-P.; Kalon, G.; Bacaksiz, C.; Lopez-Polin, G.; Zhou, T.Y.; Guarochico, V.; Cai, J.; Neumann, C.; Winter, A.; Mohn, M.; Lee, J.H.; Lin, J.; Kaiser, U.; Grigorieva, I., V; Suenaga, K.; Ozyilmaz, B.; Cheng, H.-M.; Ren, W.; Turchanin, A.; Peeters, F.M.; Geim, A.K.; Lozada-Hidalgo, M. |
Title |
Proton and Li-Ion permeation through graphene with eight-atom-ring defects |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Acs Nano |
Abbreviated Journal |
Acs Nano |
Volume |
14 |
Issue |
6 |
Pages |
7280-7286 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Defect-free graphene is impermeable to gases and liquids but highly permeable to thermal protons. Atomic-scale defects such as vacancies, grain boundaries, and Stone-Wales defects are predicted to enhance graphene's proton permeability and may even allow small ions through, whereas larger species such as gas molecules should remain blocked. These expectations have so far remained untested in experiment. Here, we show that atomically thin carbon films with a high density of atomic-scale defects continue blocking all molecular transport, but their proton permeability becomes similar to 1000 times higher than that of defect-free graphene. Lithium ions can also permeate through such disordered graphene. The enhanced proton and ion permeability is attributed to a high density of eight-carbon-atom rings. The latter pose approximately twice lower energy barriers for incoming protons compared to that of the six-atom rings of graphene and a relatively low barrier of similar to 0.6 eV for Li ions. Our findings suggest that disordered graphene could be of interest as membranes and protective barriers in various Li-ion and hydrogen technologies. |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000543744100086 |
Publication Date |
2020-05-19 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
1936-0851 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
17.1 |
Times cited |
53 |
Open Access |
|
Notes |
; The work was supported by the Lloyd's Register Foundation, EPSRC-EP/N010345/1, the European Research Council, the Graphene Flagship, the Deutsche Forschungsgemeinschaft project TRR 234 “CataLight” (Project B7, Grant No. 364549901), and the research infrastructure Grant No. INST 275/25 7-1 FUGG. E.G. and L.M. acknowledge the EPSRC NowNANO programme for funding. ; |
Approved |
Most recent IF: 17.1; 2020 IF: 13.942 |
Call Number |
UA @ admin @ c:irua:170708 |
Serial |
6586 |
Permanent link to this record |
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Author |
Sabani, D.; Bacaksiz, C.; Milošević, M.V. |
Title |
Ab initio methodology for magnetic exchange parameters: Generic four-state energy mapping onto a Heisenberg spin Hamiltonian |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
102 |
Issue |
1 |
Pages |
014457-14458 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The recent development in the field of two-dimensional magnetic materials urges reliable theoretical methodology for determination of magnetic properties. Among the available methods, ab initio four-state energy mapping based on density functional theory stands out as a powerful technique to calculate the magnetic exchange interaction in the Heisenberg spin model. Although the required formulas were explained in earlier works, the considered Hamiltonian in those studies always corresponded to the specific case that the off-diagonal part of J matrix is antisymmetric, which may be misleading in other cases. Therefore, using the most general form of the Heisenberg spin Hamiltonian, we here derive the generic formulas. With a proper choice of four different magnetic states, a single formula governs all elements of the exchange interaction matrix for any considered pair of spin sites. |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000554409500002 |
Publication Date |
2020-07-31 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
13 |
Open Access |
|
Notes |
; This work was supported by the Research Foundation-Flanders (FWO-Vlaanderen) and the Special Research Funds of the University of Antwerp (TOPBOF). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO-Vlaanderen) and the Flemish Government, Department EWI. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
Call Number |
UA @ admin @ c:irua:171203 |
Serial |
6448 |
Permanent link to this record |
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Author |
Vanherck, J.; Bacaksiz, C.; Sorée, B.; Milošević, M.V.; Magnus, W. |
Title |
2D ferromagnetism at finite temperatures under quantum scrutiny |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Applied Physics Letters |
Abbreviated Journal |
Appl Phys Lett |
Volume |
117 |
Issue |
5 |
Pages |
052401 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Recent years have seen a tremendous rise of two-dimensional (2D) magnetic materials, several of which were verified experimentally. However, most of the theoretical predictions to date rely on ab initio methods, at zero temperature and fluctuation-free, while one certainly expects detrimental quantum fluctuations at finite temperatures. Here, we present the solution of the quantum Heisenberg model for honeycomb/hexagonal lattices with anisotropic exchange interaction up to third nearest neighbors and in an applied field in arbitrary direction, which answers the question whether long-range magnetization can indeed survive in the ultrathin limit of materials, up to which temperature, and what the characteristic excitation (magnon) frequencies are, all essential to envisaged applications of magnetic 2D materials. We find that long-range magnetic order persists at finite temperature for materials with overall easy-axis anisotropy. We validate the calculations on the examples of monolayers CrI3, CrBr3, and MnSe2. Moreover, we provide an easy-to-use tool to calculate Curie temperatures of new 2D computational materials. |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000559330100001 |
Publication Date |
2020-08-03 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0003-6951; 1077-3118 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4 |
Times cited |
8 |
Open Access |
|
Notes |
; This work was supported by the Research Foundation-Flanders (FWO) and the special research funds of the University of Antwerp (BOF-UA). ; |
Approved |
Most recent IF: 4; 2020 IF: 3.411 |
Call Number |
UA @ admin @ c:irua:171176 |
Serial |
6445 |
Permanent link to this record |
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Author |
González-García, A.; López-Pérez, W.; González-Hernández, R.; Bacaksiz, C.; Šabani, D.; Milošević, M.V.; Peeters, F.M. |
Title |
Transition-metal adatoms on 2D-GaAs: a route to chiral magnetic 2D materials by design |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
33 |
Issue |
14 |
Pages |
145803 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using relativistic density-functional calculations, we examine the magneto-crystalline anisotropy and exchange properties of transition-metal atoms adsorbed on 2D-GaAs. We show that single Mn and Mo atom (Co and Os) strongly bind on 2D-GaAs, and induce local out-of-plane (in-plane) magnetic anisotropy. When a pair of TM atoms is adsorbed on 2D-GaAs in a close range from each other, magnetisation properties change (become tunable) with respect to concentrations and ordering of the adatoms. In all cases, we reveal presence of strong Dzyaloshinskii–Moriya interaction. These results indicate novel pathways towards two-dimensional chiral magnetic materials by design, tailored for desired applications in magneto-electronics. |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000626453600001 |
Publication Date |
2021-04-07 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984 |
ISBN |
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Additional Links |
UA library record; WoS full record |
Impact Factor |
2.649 |
Times cited |
1 |
Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: 2.649 |
Call Number |
CMT @ cmt @c:irua:177483 |
Serial |
6755 |
Permanent link to this record |
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Author |
Bacaksiz, C.; Šabani, D.; Menezes, R.M.; Milošević, M.V. |
Title |
Distinctive magnetic properties of CrI3 and CrBr3 monolayers caused by spin-orbit coupling |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
103 |
Issue |
12 |
Pages |
125418 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
After the discovery of magnetism in monolayer CrI3, the magnetic properties of different 2D materials from the chromium-trihalide family are intuitively assumed to be similar, yielding magnetic anisotropy from the spin-orbit coupling on halide ligands. Here we reveal significant differences between the CrI3 and CrBr3 magnetic monolayers in their magnetic anisotropy, resulting Curie temperature, hysteresis in external magnetic field, and evolution of magnetism with strain, all predominantly attributed to distinctly different interplay of atomic contributions to spin-orbit coupling in two materials. |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000646179300003 |
Publication Date |
2021-03-17 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
18 |
Open Access |
OpenAccess |
Notes |
Fonds Wetenschappelijk Onderzoek; Universiteit Antwerpen; |
Approved |
Most recent IF: 3.836 |
Call Number |
CMT @ cmt @c:irua:177506 |
Serial |
6756 |
Permanent link to this record |
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Author |
Zou, Y.-C.; Mogg, L.; Clark, N.; Bacaksiz, C.; Milanovic, S.; Sreepal, V.; Hao, G.-P.; Wang, Y.-C.; Hopkinson, D.G.; Gorbachev, R.; Shaw, S.; Novoselov, K.S.; Raveendran-Nair, R.; Peeters, F.M.; Lozada-Hidalgo, M.; Haigh, S.J. |
Title |
Ion exchange in atomically thin clays and micas |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Nature Materials |
Abbreviated Journal |
Nat Mater |
Volume |
20 |
Issue |
12 |
Pages |
1677-1682 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The physical properties of clays and micas can be controlled by exchanging ions in the crystal lattice. Atomically thin materials can have superior properties in a range of membrane applications, yet the ion-exchange process itself remains largely unexplored in few-layer crystals. Here we use atomic-resolution scanning transmission electron microscopy to study the dynamics of ion exchange and reveal individual ion binding sites in atomically thin and artificially restacked clays and micas. We find that the ion diffusion coefficient for the interlayer space of atomically thin samples is up to 10(4) times larger than in bulk crystals and approaches its value in free water. Samples where no bulk exchange is expected display fast exchange at restacked interfaces, where the exchanged ions arrange in islands with dimensions controlled by the moire superlattice dimensions. We attribute the fast ion diffusion to enhanced interlayer expandability resulting from weaker interlayer binding forces in both atomically thin and restacked materials. This work provides atomic scale insights into ion diffusion in highly confined spaces and suggests strategies to design exfoliated clay membranes with enhanced performance. Layered clays are of interest for membranes and many other applications but their ion-exchange dynamics remain unexplored in atomically thin materials. Here, using electron microscopy, it is found that the ion diffusion for few-layer two-dimensional clays approaches that of free water and that superlattice cation islands can form in twisted and restacked materials. |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000689664000001 |
Publication Date |
2021-09-21 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1476-1122; 1476-4660 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
39.737 |
Times cited |
2 |
Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: 39.737 |
Call Number |
UA @ admin @ c:irua:181691 |
Serial |
6999 |
Permanent link to this record |
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Author |
Menezes, R.M.; Šabani, D.; Bacaksiz, C.; de Souza Silva, C.C.; Milošević, M.V. |
Title |
Tailoring high-frequency magnonics in monolayer chromium trihalides |
Type |
A1 Journal article |
Year |
2022 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
Volume |
9 |
Issue |
2 |
Pages |
025021 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Monolayer chromium-trihalides, the archetypal two-dimensional (2D) magnetic materials, are readily suggested as a promising platform for high-frequency magnonics. Here we detail the spin-wave properties of monolayer CrBr<sub>3</sub>and CrI<sub>3</sub>, using spin-dynamics simulations parametrized from the first principles. We reveal that spin-wave dispersion can be tuned in a broad range of frequencies by strain, paving the way towards flexo-magnonic applications. We further show that ever-present halide vacancies in these monolayers host sufficiently strong Dzyaloshinskii-Moriya interaction to scatter spin-waves, which promotes design of spin-wave guides by defect engineering. Finally we discuss the spectra of spin-waves propagating across a moiré-periodic modulation of magnetic parameters in a van der Waals heterobilayer, and show that the nanoscale moiré periodicities in such samples are ideal for realization of a magnonic crystal in the terahertz frequency range. Recalling the additional tunability of magnetic 2D materials by electronic gating, our results situate these systems among the front-runners for prospective high-frequency magnonic applications. |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000771735500001 |
Publication Date |
2022-04-01 |
Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2053-1583 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
5.5 |
Times cited |
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Open Access |
OpenAccess |
Notes |
Fundação de Amparo à Ciência e Tecnologia do Estado de Pernambuco; Special Research Funds of the University of Antwerp; Conselho Nacional de Desenvolvimento Científico e Tecnológico; Fonds Wetenschappelijk Onderzoek; Coordenação de Aperfeiçoamento de Pessoal de Nível Superior; |
Approved |
Most recent IF: 5.5 |
Call Number |
CMT @ cmt @c:irua:187125 |
Serial |
7048 |
Permanent link to this record |
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Author |
Soenen, M.; Bacaksiz, C.; Menezes, R.M.; Milošević, M.V. |
Title |
Stacking-dependent topological magnons in bilayer CrI₃ |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Physical review materials |
Abbreviated Journal |
|
Volume |
7 |
Issue |
2 |
Pages |
024421-10 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Motivated by the potential of atomically thin magnets towards achieving tunable high-frequency magnonics, we detail the spin-wave dispersion of bilayer CrI3. We demonstrate that the magnonic behavior of the bilayer strongly depends on its stacking configuration and the interlayer magnetic ordering, where a topological band gap opens in the dispersion caused by the Dzyaloshinskii-Moriya and Kitaev interactions, classifying bilayer CrI3 as a topological magnon insulator. We further reveal that both the size and the topology of the band gap in a CrI3 bilayer with an antiferromagnetic interlayer ordering are tunable by an external magnetic field. |
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Wos ![sorted by Wos field, ascending order (up)](img/sort_asc.gif) |
000943169600001 |
Publication Date |
2023-02-28 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2475-9953 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.4 |
Times cited |
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Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: 3.4; 2023 IF: NA |
Call Number |
UA @ admin @ c:irua:195179 |
Serial |
7338 |
Permanent link to this record |