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	Author	Kang, J.; Sahin, H.; Ozaydin, H.D.; Senger, R.T.; Peeters, F.M.
	Title	TiS₃ nanoribbons : width-independent band gap and strain-tunable electronic properties			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	075413
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The electronic properties, carrier mobility, and strain response of TiS3 nanoribbons (TiS3 NRs) are investigated by first-principles calculations. We found that the electronic properties of TiS3 NRs strongly depend on the edge type (a or b). All a-TiS3 NRs are metallic with a magnetic ground state, while b-TiS3 NRs are direct band gap semiconductors. Interestingly, the size of the band gap and the band edge position are almost independent of the ribbon width. This feature promises a constant band gap in a b-TiS3 NR with rough edges, where the ribbon width differs in different regions. The maximum carrier mobility of b-TiS3 NRs is calculated by using the deformation potential theory combined with the effective mass approximation and is found to be of the order 10(3) cm(2) V-1 s(-1). The hole mobility of the b-TiS3 NRs is one order of magnitude lower, but it is enhanced compared to the monolayer case due to the reduction in hole effective mass. The band gap and the band edge position of b-TiS3 NRs are quite sensitive to applied strain. In addition we investigate the termination of ribbon edges by hydrogen atoms. Upon edge passivation, the metallic and magnetic features of a-TiS3 NRs remain unchanged, while the band gap of b-TiS3 NRs is increased significantly. The robust metallic and ferromagnetic nature of a-TiS3 NRs is an essential feature for spintronic device applications. The direct, width-independent, and strain-tunable band gap, as well as the high carrier mobility, of b-TiS3 NRs is of potential importance in many fields of nanoelectronics, such as field-effect devices, optoelectronic applications, and strain sensors.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000359344100014	Publication Date	2015-08-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121; 1550-235x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	55	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. H.S. is supported by a FWO Pegasus-Long Marie Curie Fellowship, and J.K. is supported by a FWO Pegasus-Short Marie Curie Fellowship. H.S. and R.T.S. acknowledge support from TUBITAK through Project No. 114F397. ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	UA @ lucian @ c:irua:127760			Serial	4259
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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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000360961400004	Publication Date	2015-09-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121; 1550-235x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	37	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, 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
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	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
	Corporate Author				Thesis
	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
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	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				Thesis
	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
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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
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000383780500012	Publication Date	2016-07-05
	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	2	Open Access
	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
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	Author	Yagmurcukardes, M.; Torun, E.; Senger, R.T.; Peeters, F.M.; Sahin, H.
	Title	Mg(OH)₂-WS₂ van der Waals heterobilayer : electric field tunable band-gap crossover			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	94	Issue	94	Pages	195403
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Magnesium hydroxide [Mg(OH)(2)] has a layered brucitelike structure in its bulk form and was recently isolated as a new member of two-dimensional monolayer materials. We investigated the electronic and optical properties of monolayer crystals of Mg(OH)(2) and WS2 and their possible heterobilayer structure by means of first-principles calculations. It was found that both monolayers of Mg(OH)(2) and WS2 are direct-gap semiconductors and these two monolayers form a typical van der Waals heterostructure with a weak interlayer interaction and a type-II band alignment with a staggered gap that spatially separates electrons and holes. We also showed that an out-of-plane electric field induces a transition from a staggered to a straddling-type heterojunction. Moreover, by solving the Bethe-Salpeter equation on top of single-shot G(0)W(0) calculations, we show that the low-energy spectrum of the heterobilayer is dominated by the intralyer excitons of the WS2 monolayer. Because of the staggered interfacial gap and the field-tunable energy-band structure, the Mg(OH)(2)-WS2 heterobilayer can become an important candidate for various optoelectronic device applications in nanoscale.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000386769400007	Publication Date	2016-11-03
	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	38	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, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. is supported by a FWOPegasus Long Marie Curie Fellowship. H.S. and R.T.S. acknowledge support from TUBITAK through Project No. 114F397. H.S. acknowledges support from Bilim Akademisi – The Science Academy, Turkey, under the BAGEP program. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:138205			Serial	4364
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	Author	Iyikanat, F.; Senger, R.T.; Peeters, F.M.; Sahin, H.
	Title	Quantum-Transport Characteristics of a p-n Junction on Single-Layer TiS3			Type	A1 Journal article
	Year	2016	Publication	ChemPhysChem : a European journal of chemical physics and physical chemistry	Abbreviated Journal	Chemphyschem
	Volume	17	Issue	17	Pages	3985-3991
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	By using density functional theory and non-equilibrium Green's function-based methods, we investigated the electronic and transport properties of a TiS3 monolayer p-n junction. We constructed a lateral p-n junction on a TiS3 monolayer using Li and F adatoms. An applied bias voltage caused significant variability in the electronic and transport properties of the TiS3 p-n junction. In addition, the spin-dependent current-volt-age characteristics of the constructed TiS3 p-n junction were analyzed. Important device characteristics were found, such as negative differential resistance and rectifying diode behaviors for spin-polarized currents in the TiS3 p-n junction. These prominent conduction properties of the TiS3 p-n junction offer remarkable opportunities for the design of nanoelectronic devices based on a recently synthesized single-layered material.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000389534800018	Publication Date	2016-09-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1439-4235	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.075	Times cited	12	Open Access
	Notes	; This work was supported by the bilateral project between TUBITAK (through Grant No. 113T050) and the Flemish Science Foundation (FWO-Vl). The calculations were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). FI, HS, and RTS acknowledge the support from TUBITAK Project No 114F397. H.S. acknowledges support from Bilim Akademisi-The Science Academy, Turkey under the BAGEP program. ;			Approved	Most recent IF: 3.075
	Call Number	UA @ lucian @ c:irua:140245			Serial	4458
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	Author	Zhang, S.; Sahin, H.; Torun, E.; Peeters, F.; Martien, D.; DaPron, T.; Dilley, N.; Newman, N.
	Title	Fundamental mechanisms responsible for the temperature coefficient of resonant frequency in microwave dielectric ceramics			Type	A1 Journal article
	Year	2017	Publication	Journal of the American Ceramic Society	Abbreviated Journal	J Am Ceram Soc
	Volume	100	Issue	100	Pages	1508-1516
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The temperature coefficient of resonant frequency ((f)) of a microwave resonator is determined by three materials parameters according to the following equation: (f)=-(1/2 (epsilon) + 1/2 + (L)), where (L), (epsilon), and are defined as the linear temperature coefficients of the lattice constant, dielectric constant, and magnetic permeability, respectively. We have experimentally determined each of these parameters for Ba(Zn1/3Ta2/3)O-3, 0.8 at.% Ni-doped Ba(Zn1/3Ta2/3)O-3, and Ba(Ni1/3Ta2/3)O-3 ceramics. These results, in combination with density functional theory calculations, have allowed us to develop a much improved understanding of the fundamental physical mechanisms responsible for the temperature coefficient of resonant frequency, (f).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Columbus, Ohio	Editor
	Language		Wos	000399610800034	Publication Date	2017-02-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0002-7820	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.841	Times cited	6	Open Access
	Notes	; ;			Approved	Most recent IF: 2.841
	Call Number	UA @ lucian @ c:irua:143682			Serial	4597
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	Author	Wu, K.; Torun, E.; Sahin, H.; Chen, B.; Fan, X.; Pant, A.; Wright, D.P.; Aoki, T.; Peeters, F.M.; Soignard, E.; Tongay, S.
	Title	Unusual lattice vibration characteristics in whiskers of the pseudo-one-dimensional titanium trisulfide TiS3			Type	A1 Journal article
	Year	2016	Publication	Nature communications	Abbreviated Journal	Nat Commun
	Volume	7	Issue		Pages	12952
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Transition metal trichalcogenides form a class of layered materials with strong in-plane anisotropy. For example, titanium trisulfide (TiS3) whiskers are made out of weakly interacting TiS3 layers, where each layer is made of weakly interacting quasi-one-dimensional chains extending along the b axis. Here we establish the unusual vibrational properties of TiS3 both experimentally and theoretically. Unlike other two-dimensional systems, the Raman active peaks of TiS3 have only out-of-plane vibrational modes, and interestingly some of these vibrations involve unique rigid-chain vibrations and S-S molecular oscillations. High-pressure Raman studies further reveal that the A(g)(S-S) S-S molecular mode has an unconventional negative pressure dependence, whereas other peaks stiffen as anticipated. Various vibrational modes are doubly degenerate at ambient pressure, but the degeneracy is lifted at high pressures. These results establish the unusual vibrational properties of TiS3 with strong in-plane anisotropy, and may have relevance to understanding of vibrational properties in other anisotropic two-dimensional material systems.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000385444300004	Publication Date	2016-09-22
	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	50	Open Access
	Notes	; S.T. acknowledges support from the National Science Foundation (DMR-1552220) and (CMMI-1561839). F.M.P., H.S. and E.T. were supported by the Flemish Science Foundation (FWO-Vl). Computational resources were partially 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 programme. F.P. acknowledges the funding from Flemish Science Foundation (FWO-Vl). K.W. acknowledges helpful discussions with H. Cai, W. Kong and X. Meng. We gratefully acknowledge the use of facilities within the LeRoy Eyring Center for Solid State Science at Arizona State University. ;			Approved	Most recent IF: 12.124
	Call Number	UA @ lucian @ c:irua:144662			Serial	4700
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	Author	Iyikanat, F.; Yagmurcukardes, M.; Senger, R.T.; Sahin, H.
	Title	Tuning electronic and magnetic properties of monolayer \alpha-RuCl₃ by in-plane strain			Type	A1 Journal article
	Year	2018	Publication	Journal of materials chemistry C : materials for optical and electronic devices	Abbreviated Journal	J Mater Chem C
	Volume	6	Issue	8	Pages	2019-2025
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	By employing density functional theory-based methods, the structural, vibrational, electronic, and magnetic properties of monolayer -RuCl3 were investigated. It was demonstrated that ferromagnetic (FM) and zigzag-antiferromagnetic (ZZ-AFM) spin orders in the material have very close total energies with the latter being the ground state. We found that each Ru atom possesses a magnetic moment of 0.9 (B) and the material exhibits strong magnetic anisotropy. While both phases exhibit indirect gaps, the FM phase is a magnetic semiconductor and the ZZ-AFM phase is a non-magnetic semiconductor. The structural stability of the material was confirmed by phonon calculations. Moreover, dynamical analysis revealed that the magnetic order in the material can be monitored via Raman measurements of the crystal structure. In addition, the magnetic ground state of the material changes from ZZ-AFM to FM upon certain applied strains. Valence and conduction band-edges of the material vary considerably under in-plane strains. Owing to the stable lattice structure and unique and controllable magnetic properties, monolayer -RuCl3 is a promising material in nanoscale device applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000426483800015	Publication Date	2018-01-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2050-7526; 2050-7534	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.256	Times cited	16	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 TUBITAK under project number 116C073. H. S. also acknowledges support from Bilim Akademisi-The Science Academy, Turkey, under the BAGEP program. ;			Approved	Most recent IF: 5.256
	Call Number	UA @ lucian @ c:irua:149900UA @ admin @ c:irua:149900			Serial	4952
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	Author	Kandemir, A.; Peeters, F.M.; Sahin, H.
	Title	Monitoring the effect of asymmetrical vertical strain on Janus single layers of MoSSe via spectrum			Type	A1 Journal article
	Year	2018	Publication	The journal of chemical physics	Abbreviated Journal	J Chem Phys
	Volume	149	Issue	8	Pages	084707
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using first principles calculations, we study the structural and phononic properties of the recently synthesized Janus type single layers of molybdenum dichalcogenides. The Janus MoSSe single layer possesses 2H crystal structure with two different chalcogenide sides that lead to out-of-plane anisotropy. By virtue of the asymmetric structure of the ultra-thin Janus type crystal, we induced the out-of-plane anisotropy to show the distinctive vertical pressure effect on the vibrational properties of the Janus material. It is proposed that for the corresponding Raman active optical mode of the Janus structure, the phase modulation and the magnitude ratio of the strained atom and its first neighbor atom adjust the distinctive change in the eigen-frequencies and Raman activity. Moreover, a strong variation in the Raman activity of the Janus structure is obtained under bivertical and univertical strains. Not only eigen-frequency shifts but also Raman activities of the optical modes of the Janus structure exhibit distinguishable features. This study reveals that the vertical anisotropic feature of the Janus structure under Raman measurement allows us to distinguish which side of the Janus crystal interacts with the externals (substrate, functional adlayers, or dopants). Published by AIP Publishing.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000444035800044	Publication Date	2018-08-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9606	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.965	Times cited	11	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 TUBITAK under Project No. 117F095. F.M.P. was supported by the FLAG-ERA-TRANS<INF>2D</INF>TMD. ;			Approved	Most recent IF: 2.965
	Call Number	UA @ lucian @ c:irua:153711UA @ admin @ c:irua:153711			Serial	5115
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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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000415227000128	Publication Date	2017-09-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0169-4332	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.387	Times cited	2	Open Access
	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
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	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
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	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	23	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
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	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
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	Author	Sreepal, V.; Yagmurcukardes, M.; Vasu, K.S.; Kelly, D.J.; Taylor, S.F.R.; Kravets, V.G.; Kudrynskyi, Z.; Kovalyuk, Z.D.; Patane, A.; Grigorenko, A.N.; Haigh, S.J.; Hardacre, C.; Eaves, L.; Sahin, H.; Geim, A.K.; Peeters, F.M.; Nair, R.R.
	Title	Two-dimensional covalent crystals by chemical conversion of thin van der Waals materials			Type	A1 Journal article
	Year	2019	Publication	Nano letters	Abbreviated Journal	Nano Lett
	Volume	19	Issue	9	Pages	6475-6481
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Most of the studied two-dimensional (2D) materials have been obtained by exfoliation of van der Waals crystals. Recently, there has been growing interest in fabricating synthetic 2D crystals which have no layered bulk analogues. These efforts have been focused mainly on the surface growth of molecules in high vacuum. Here, we report an approach to making 2D crystals of covalent solids by chemical conversion of van der Waals layers. As an example, we used 2D indium selenide (InSe) obtained by exfoliation and converted it by direct fluorination into indium fluoride (InF3), which has a nonlayered, rhombohedral structure and therefore cannot possibly be obtained by exfoliation. The conversion of InSe into InF3 is found to be feasible for thicknesses down to three layers of InSe, and the obtained stable InF3 layers are doped with selenium. We study this new 2D material by optical, electron transport, and Raman measurements and show that it is a semiconductor with a direct bandgap of 2.2 eV, exhibiting high optical transparency across the visible and infrared spectral ranges. We also demonstrate the scalability of our approach by chemical conversion of large-area, thin InSe laminates obtained by liquid exfoliation, into InF3 films. The concept of chemical conversion of cleavable thin van der Waals crystals into covalently bonded noncleavable ones opens exciting prospects for synthesizing a wide variety of novel atomically thin covalent crystals.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000486361900083	Publication Date	2019-08-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1530-6984	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.712	Times cited	32	Open Access
	Notes	; This work was supported by the Royal Society, the European Research Council (contract 679689 and EvoluTEM 715502), and Engineering and Physical Sciences Research Council, U.K. (EP/N013670/1), The authors acknowledge the use of the facilities at the Henry Royce Institute for Advanced Materials and associated support services. H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 117F095. M.Y. acknowledges the Flemish Science Foundation (FWO-Vl) for a postdoctoral fellowship. S.J.H. and D.J.K. acknowledge support from EPSRC (EP/P009050/1) and the NowNANO CDT. ;			Approved	Most recent IF: 12.712
	Call Number	UA @ admin @ c:irua:162818			Serial	5431
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	Author	Ozcan, M.; Ozen, S.; Yagmurcukardes, M.; Sahin, H.
	Title	Structural, electronic and vibrational properties of ultra-thin octahedrally coordinated structure of EuO₂			Type	A1 Journal article
	Year	2020	Publication	Journal Of Magnetism And Magnetic Materials	Abbreviated Journal	J Magn Magn Mater
	Volume	493	Issue	493	Pages	165668
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Novel stable ultra-thin phases of europium oxide are investigated by means of state-of-the-art first principles calculations. Total energy calculations show that single layers of EuO2 and Eu(OH)(2) can be stabilized in an octahedrally coordinated (1T) atomic structure. However, phonon calculations reveal that although both structures are energetically feasible, only the 1T-EuO2 phase has dynamical stability. The phonon spectrum of 1T-EuO2 displays three Raman active modes; a non-degenerate out-of-plane A(1g) mode at 353.5 cm(-1) and two doubly-degenerate in-plane E-g modes at 304.3 cm(-1). Furthermore, magnetic ground state and electronic band dispersion calculations show that the single layer EuO2 is a metal with net magnetic moment of 5(mu B) per unitcell resulting in a half-metallic ferrimagnetic behavior. Moreover, robustness of the half-metallic ferrimagnetic characteristics of EuO2 is confirmed by the application of electric field and charging. Single layer 1T-EuO2, with its stable ultra-thin structure and half-metallic ferrimagnetic feature, is a promising novel material for nanoscale electronic and spintronic applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000486397800003	Publication Date	2019-08-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0304-8853	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.7	Times cited	1	Open Access
	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 117F095. MY is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. ;			Approved	Most recent IF: 2.7; 2020 IF: 2.63
	Call Number	UA @ admin @ c:irua:162755			Serial	6323
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	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
	Corporate Author				Thesis
	Publisher		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
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	Author	Kahraman, Z.; Yagmurcukardes, M.; Sahin, H.
	Title	Functionalization of single-layer TaS₂ and formation of ultrathin Janus structures			Type	A1 Journal article
	Year	2020	Publication	Journal Of Materials Research	Abbreviated Journal	J Mater Res
	Volume	35	Issue	11	Pages	1397-1406
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Ab initio calculations are performed to investigate the structural, vibrational, electronic, and piezoelectric properties of functionalized single layers of TaS2. We find that single-layer TaS2 is a suitable host material for functionalization via fluorination and hydrogenation. The one-side fluorinated (FTaS2) and hydrogenated (HTaS2) single layers display indirect gap semiconducting behavior in contrast to bare metallic TaS2. On the other hand, it is shown that as both surfaces of TaS2 are saturated anti-symmetrically, the formed Janus structure is a dynamically stable metallic single layer. In addition, it is revealed that out-of-plane piezoelectricity is created in all anti-symmetric structures. Furthermore, the Janus-type single-layer has the highest specific heat capacity to which longitudinal and transverse acoustical phonon modes have contribution at low temperatures. Our findings indicate that single-layer TaS2 is suitable for functionalization via H and F atoms that the formed, anti-symmetric structures display distinctive electronic, vibrational, and piezoelectric properties.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000540764300005	Publication Date	2020-04-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0884-2914	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.7	Times cited	1	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 TUBITAK under the project number 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 post-doctoral fellowship (M.Y.). ;			Approved	Most recent IF: 2.7; 2020 IF: 1.673
	Call Number	UA @ admin @ c:irua:170185			Serial	6525
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	Author	Sozen, Y.; Eren, I.; Ozen, S.; Yagmurcukardes, M.; Sahin, H.
	Title	Interaction of Ge with single layer GaAs : from Ge-island nucleation to formation of novel stable monolayers			Type	A1 Journal article
	Year	2020	Publication	Applied Surface Science	Abbreviated Journal	Appl Surf Sci
	Volume	505	Issue		Pages	144218-7
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In this study, reactivity of single-layer GaAs against Ge atoms is studied by means of ab initio density functional theory calculations. Firstly, it is shown that Ge atoms interact quite strongly with the GaAs layer which allows the formation of Ge islands while it hinders the growth of detached germanene monolayers. It is also predicted that adsorption of Ge atoms on GaAs single-layer lead to formation of two novel stable single-layer crystal structures, namely 1H-GaGeAs and 1H(A)-GaGeAs. Both the total energy optimizations and the calculated vibrational spectra indicate the dynamical stability of both single layer structures. Moreover, although both structures crystallize in 1H phase, 1H-GaGeAs and 1H(A)-GaGeAs exhibit distinctive vibrational features in their Raman spectra which is quite important for distinguishing the structures. In contrast to the semiconducting nature of single-layer GaAs, both polytypes of GaGeAs exhibit metallic behavior confirmed by the electronic band dispersions. Furthermore, the linear-elastic constants, in-plane stiffness and Poisson ratio, reveal the ultrasoft nature of the GaAs and GaGeAs structures and the rigidity of GaAs is found to be slightly enhanced via Ge adsorption. With their stable, ultra-thin and metallic properties, predicted single-layer GaGeAs structures can be promising candidates for nanoscale electronic and mechanical applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000510846500026	Publication Date	2019-11-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0169-4332	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	6.7	Times cited		Open Access
	Notes	; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid eInfrastructure). H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under the project number 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: 6.7; 2020 IF: 3.387
	Call Number	UA @ admin @ c:irua:167733			Serial	6548
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	Author	Plumadore, R.; Baskurt, M.; Boddison-Chouinard, J.; Lopinski, G.; Modarresi, M.; Potasz, P.; Hawrylak, P.; Sahin, H.; Peeters, F.M.; Luican-Mayer, A.
	Title	Prevalence of oxygen defects in an in-plane anisotropic transition metal dichalcogenide			Type	A1 Journal article
	Year	2020	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	102	Issue	20	Pages	205408
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Atomic scale defects in semiconductors enable their technological applications and realization of different quantum states. Using scanning tunneling microscopy and spectroscopy complemented by ab initio calculations we determine the nature of defects in the anisotropic van der Waals layered semiconductor ReS2. We demonstrate the in-plane anisotropy of the lattice by directly visualizing chains of rhenium atoms forming diamond-shaped clusters. Using scanning tunneling spectroscopy we measure the semiconducting gap in the density of states. We reveal the presence of lattice defects and by comparison of their topographic and spectroscopic signatures with ab initio calculations we determine their origin as oxygen atoms absorbed at lattice point defect sites. These results provide an atomic-scale view into the semiconducting transition metal dichalcogenides, paving the way toward understanding and engineering their properties.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000587595800007	Publication Date	2020-11-09
	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	6	Open Access
	Notes	; The authors acknowledge funding from National Sciences and Engineering Research Council (NSERC) Discovery Grant No. RGPIN-2016-06717. We also acknowledge the support of the Natural Sciences and Engineering Research Council of Canada (NSERC) through QC2DM Strategic Project No. STPGP 521420. P.H. thanks uOttawa Research Chair in Quantum Theory of Materials for support. P.P. acknowledges partial financial support from National Science Center (NCN), Poland, Grant Maestro No. 2014/14/A/ST3/00654, and calculations were performed in theWroclaw Center for Networking and Supercomputing. H.S. acknowledges financial support from TUBITAK under Project No. 117F095 and from Turkish Academy of Sciences under the GEBIP program. Our computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid eInfrastructure). ;			Approved	Most recent IF: 3.7; 2020 IF: 3.836
	Call Number	UA @ admin @ c:irua:173525			Serial	6584
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	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
	Corporate Author				Thesis
	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	107	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
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	Author	Baskurt, M.; Yagmurcukardes, M.; Peeters, F.M.; Sahin, H.
	Title	Stable single-layers of calcium halides (CaX₂, X = F, Cl, Br, I)			Type	A1 Journal article
	Year	2020	Publication	Journal Of Chemical Physics	Abbreviated Journal	J Chem Phys
	Volume	152	Issue	16	Pages	164116-164118
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	By means of density functional theory based first-principles calculations, the structural, vibrational, and electronic properties of 1H- and 1T-phases of single-layer CaX2 (X = F, Cl, Br, or I) structures are investigated. Our results reveal that both the 1H- and 1T-phases are dynamically stable in terms of their phonon band dispersions with the latter being the energetically favorable phase for all single-layers. In both phases of single-layer CaX2 structures, significant phonon softening occurs as the atomic radius increases. In addition, each structural phase exhibits distinctive Raman active modes that enable one to characterize either the phase or the structure via Raman spectroscopy. The electronic band dispersions of single-layer CaX2 structures reveal that all structures are indirect bandgap insulators with a decrease in bandgaps from fluorite to iodide crystals. Furthermore, the calculated linear elastic constants, in-plane stiffness, and Poisson ratio indicate the ultra-soft nature of CaX2 single-layers, which is quite important for their nanoelastic applications. Overall, our study reveals that with their dynamically stable 1T- and 1H-phases, single-layers of CaX2 crystals can be alternative ultra-thin insulators.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000531819100001	Publication Date	2020-04-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9606	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.4	Times cited	10	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 TUBITAK under Project No. 117F095. H.S. acknowledges support from the Turkish Academy of Sciences under the GEBIP program. M.Y. was supported by a postdoctoral fellowship from the Flemish Science Foundation (FWO-Vl). ;			Approved	Most recent IF: 4.4; 2020 IF: 2.965
	Call Number	UA @ admin @ c:irua:169543			Serial	6615
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	Author	Baskurt, M.; Eren, I.; Yagmurcukardes, M.; Sahin, H.
	Title	Vanadium dopant- and strain-dependent magnetic properties of single-layer VI₃			Type	A1 Journal article
	Year	2020	Publication	Applied Surface Science	Abbreviated Journal	Appl Surf Sci
	Volume	508	Issue		Pages	144937-6
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Motivated by the recent synthesis of two-dimensional VI3 [Kong et al. Adv. Mater. 31, 1808074 (2019)], we investigate the effect of V doping on the magnetic and electronic properties of monolayer VI3 by means of first-principles calculations. The dynamically stable semiconducting ferromagnetic (FM) and antiferromagnetic (AFM) phases of monolayer VI3 are found to display distinctive vibrational features that the magnetic state can be distinguished by Raman spectroscopy. In order to clarify the effect of experimentally observed excessive V atoms, the magnetic and electronic properties of the V-doped VI3 structures are analyzed. Our findings indicate that partially doped VI3 structures display FM ground state while the fully-doped structure exhibits AFM ground state. The fully-doped monolayer VI3 is found to be a semiconductor with a relatively larger band gap than its pristine structure. In addition, strain-dependent electronic and magnetic properties of fully- and partially-doped VI3 structures reveal that pristine monolayer displays a FM-to-AFM phase transition with robust semiconducting nature for 5% of compressive strain, while fully-doped monolayer VI3 structure possesses AFM-to-FM semiconducting transition at tensile strains larger than 4%. In contrast, the partially-doped VI3 monolayers are found to display robust FM ground state under biaxial strain. Its dopant and strain tunable electronic and magnetic nature makes monolayer VI3 a promising material for applications in nanoscale spintronic devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000516818700040	Publication Date	2019-12-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0169-4332	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.7	Times cited	10	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 TUBITAK under the project number 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: 6.7; 2020 IF: 3.387
	Call Number	UA @ admin @ c:irua:168595			Serial	6652
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	Author	Ceyhan, E.; Yagmurcukardes, M.; Peeters, F.M.; Sahin, H.
	Title	Electronic and magnetic properties of single-layer FeCl₂ with defects			Type	A1 Journal article
	Year	2021	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	103	Issue	1	Pages	014106
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The formation of lattice defects and their effect on the electronic properties of single-layer FeCl2 are investigated by means of first-principles calculations. Among the vacancy defects, namely mono-, di-, and three-Cl vacancies and mono-Fe vacancy, the formation of mono-Cl vacancy is the most preferable. Comparison of two different antisite defects reveals that the formation of the Fe-antisite defect is energetically preferable to the Cl-antisite defect. While a single Cl vacancy leads to a 1 mu(B) decrease in the total magnetic moment of the host lattice, each Fe vacant site reduces the magnetic moment by 4 mu(B). However, adsorption of an excess Cl atom on the surface changes the electronic structure to a ferromagnetic metal or to a ferromagnetic semiconductor depending on the adsorption site without changing the ferromagnetic state of the host lattice. Both Cl-antisite and Fe-antisite defected domains change the magnetic moment of the host lattice by -1 mu(B) and +3 mu(B), respectively. The electronic ground state of defected structures reveals that (i) single-layer FeCl2 exhibits half-metallicity under the formation of vacancy and Cl-antisite defects; (ii) ferromagnetic metallicity is obtained when a single Cl atom is adsorbed on upper-Cl and Fe sites, respectively; and (iii) ferromagnetic semiconducting behavior is found when a Cl atom is adsorbed on a lower-Cl site or a Fe-antisite defect is formed. Simulated scanning electron microscope images show that atomic-scale identification of defect types is possible from their electronic charge density. Further investigation of the periodically Fe-defected structures reveals that the formation of the single-layer FeCl3 phase, which is a dynamically stable antiferromagnetic semiconductor, is possible. Our comprehensive analysis on defects in single-layer FeCl2 will complement forthcoming experimental observations.
	Address
	Corporate Author				Thesis
	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	5	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
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	Author	Kahraman, Z.; Baskurt, M.; Yagmurcukardes, M.; Chaves, A.; Sahin, H.
	Title	Stable Janus TaSe₂ single-layers via surface functionalization			Type	A1 Journal article
	Year	2021	Publication	Applied Surface Science	Abbreviated Journal	Appl Surf Sci
	Volume	538	Issue		Pages	148064
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	First-principles calculations are performed in order to investigate the formation of Janus structures of single layer TaSe2. The structural optimizations and phonon band dispersions reveal that the formation and stability of hydrogenated (HTaSe2), fluorinated (FTaSe2), and the one-side hydrogenated and one-side fluorinated (Janus-HTaSe2F) single-layers are feasible in terms of their phonon band dispersions. It is shown that bare metallic single-layer TaSe2 can be turned into a semiconductor as only one of its surface is functionalized while it remains as a metal via its two surfaces functionalization. In addition, the semiconducting nature of single-layers HTaSe2 and FTaSe2 and the metallic behavior of Janus TaSe2 are found to be robust under applied uniaxal strains. Further analysis on piezoelectric properties of the predicted single-layers reveal the enhanced in-plane and out of-plane piezoelectricity via formed Janus-HTaSe2F. Our study indicates that single-layer TaSe2 is a suitable host material for surface functionalization via fluorination and hydrogenation which exhibit distinctive electronic and vibrational properties.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000595860900001	Publication Date	2020-10-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0169-4332	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.387	Times cited		Open Access	Not_Open_Access
	Notes	; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid eInfrastructure). HS acknowledges support from Turkiye Bilimler Akademisi -Turkish Academy of Sciences under the GEBIP program. This work was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ;			Approved	Most recent IF: 3.387
	Call Number	UA @ admin @ c:irua:174964			Serial	6699
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	Author	Yayak, Y.O.; Sozen, Y.; Tan, F.; Gungen, D.; Gao, Q.; Kang, J.; Yagmurcukardes, M.; Sahin, H.
	Title	First-principles investigation of structural, Raman and electronic characteristics of single layer Ge3N4			Type	A1 Journal article
	Year	2022	Publication	Applied surface science	Abbreviated Journal	Appl Surf Sci
	Volume	572	Issue		Pages	151361
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	By means of density functional theory-based first-principle calculations, the structural, vibrational and electronic properties of single-layer Ge3N4 are investigated. Structural optimizations and phonon band dispersions reveal that single-layer ultrathin form of Ge3N4 possesses a dynamically stable buckled structure with large hexagonal holes. Predicted Raman spectrum of single-layer Ge3N4 indicates that the buckled holey structure of the material exhibits distinctive vibrational features. Electronic band dispersion calculations indicate the indirect band gap semiconducting nature of single-layer Ge3N4. It is also proposed that single-layer Ge3N4 forms type-II vertical heterostructures with various planar and puckered 2D materials except for single-layer GeSe which gives rise to a type-I band alignment. Moreover, the electronic properties of single-layer Ge3N4 are investigated under applied external in-plane strain. It is shown that while the indirect gap behavior of Ge3N4 is unchanged by the applied strain, the energy band gap increases (decreases) with tensile (compressive) strain.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000723664000006	Publication Date	2021-10-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0169-4332	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.7	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 6.7
	Call Number	UA @ admin @ c:irua:184752			Serial	6993
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	Author	Yagmurcukardes, M.; Sozen, Y.; Baskurt, M.; Peeters, F.M.; Sahin, H.
	Title	Interface-dependent phononic and optical properties of GeO/MoSO heterostructures			Type	A1 Journal article
	Year	2021	Publication	Nanoscale	Abbreviated Journal	Nanoscale
	Volume		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	2	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 7.367
	Call Number	UA @ admin @ c:irua:184722			Serial	6998
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	Author	Baskurt, M.; Nair, R.R.; Peeters, F.M.; Sahin, H.
	Title	Ultra-thin structures of manganese fluorides : conversion from manganese dichalcogenides by fluorination			Type	A1 Journal article
	Year	2021	Publication	Physical Chemistry Chemical Physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	23	Issue	17	Pages	10218-10224
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In this study, it is predicted by density functional theory calculations that graphene-like novel ultra-thin phases of manganese fluoride crystals, that have nonlayered structures in their bulk form, can be stabilized by fluorination of manganese dichalcogenide crystals. First, it is shown that substitution of fluorine atoms with chalcogens in the manganese dichalcogenide host lattice is favorable. Among possible crystal formations, three stable ultra-thin structures of manganese fluoride, 1H-MnF2, 1T-MnF2 and MnF3, are found to be stable by total energy optimization calculations. In addition, phonon calculations and Raman activity analysis reveal that predicted novel single-layers are dynamically stable crystal structures displaying distinctive characteristic peaks in their vibrational spectrum enabling experimental determination of the corresponding phases. Differing from 1H-MnF2 antiferromagnetic (AFM) large gap semiconductor, 1T-MnF2 and MnF3 single-layers are semiconductors with ferromagnetic (FM) ground state.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000641719700001	Publication Date	2021-04-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	1	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:178252			Serial	7043
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	Author	Sozen, Y.; Yagmurcukardes, M.; Sahin, H.
	Title	Vibrational and optical identification of GeO₂ and GeO single layers : a first-principles study			Type	A1 Journal article
	Year	2021	Publication	Physical Chemistry Chemical Physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	23	Issue	37	Pages	21307-21315
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In the present work, the identification of two hexagonal phases of germanium oxides (namely GeO2 and GeO) through the vibrational and optical properties is reported using density functional theory calculations. While structural optimizations show that single-layer GeO2 and GeO crystallize in 1T and buckled phases, phonon band dispersions reveal the dynamical stability of each structure. First-order off-resonant Raman spectral predictions demonstrate that each free-standing single-layer possesses characteristic peaks that are representative for the identification of the germanium oxide phase. On the other hand, electronic band dispersion analysis shows the insulating and large-gap semiconducting nature of single-layer GeO2 and GeO, respectively. Moreover, optical absorption, reflectance, and transmittance spectra obtained by means of G(0)W(0)-BSE calculations reveal the existence of tightly bound excitons in each phase, displaying strong optical absorption. Furthermore, the excitonic gaps are found to be at deep UV and visible portions of the spectrum, for GeO2 and GeO crystals, with energies of 6.24 and 3.10 eV, respectively. In addition, at the prominent excitonic resonances, single-layers display high reflectivity with a zero transmittance, which is another indication of the strong light-matter interaction inside the crystal medium.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000697364300001	Publication Date	2021-09-02
	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	Not_Open_Access
	Notes				Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:181571			Serial	7044
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