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	Author	Demiroglu, I.; Sevik, C.
	Title	Extraordinary negative thermal expansion of two-dimensional nitrides : a comparative ab initio study of quasiharmonic approximation and molecular dynamics simulations			Type	A1 Journal article
	Year	2021	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	103	Issue	8	Pages	085430
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Thermal expansion behavior of two-dimensional (2D) nitrides and graphene were studied by ab initio molecular dynamics (MD) simulations as well as quasiharmonic approximation (QHA). Anharmonicity of the acoustic phonon modes are related to the unusual negative thermal expansion (NTE) behavior of the nitrides. Our results also hint that direct ab initio MD simulations are a more elaborate method to investigate thermal expansion behavior of 2D materials than the QHA. Nevertheless, giant NTE coefficients are found for h-GaN and h-AlN within the covered temperature range 100-600 K regardless of the chosen computational method. This unusual NTE of 2D nitrides is reasoned with the out-of-plane oscillations related to the rippling behavior of the monolayers.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000620346100007	Publication Date	2021-02-22
	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		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.836
	Call Number	UA @ admin @ c:irua:176671			Serial	7956
Permanent link to this record



	Author	Kocabas, T.; Cakir, D.; Sevik, C.
	Title	First-principles discovery of stable two-dimensional materials with high-level piezoelectric response			Type	A1 Journal article
	Year	2021	Publication	Journal Of Physics-Condensed Matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	33	Issue	11	Pages	115705
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The rational design of two-dimensional (2D) piezoelectric materials has recently garnered great interest due to their increasing use in technological applications, including sensor technology, actuating devices, energy harvesting, and medical applications. Several materials possessing high piezoelectric response have been reported so far, but a high-throughput first-principles approach to estimate the piezoelectric potential of layered materials has not been performed yet. In this study, we systematically investigated the piezoelectric (e(11), d(11)) and elastic (C-11 and C-12) properties of 128 thermodynamically stable 2D semiconductor materials by employing first-principle methods. Our high-throughput approach demonstrates that the materials containing Group-V elements produce significantly high piezoelectric strain constants, d(11) > 40 pm V-1, and 49 of the materials considered have the e(11) coefficient higher than MoS2 insomuch as BrSSb has one of the largest d(11) with a value of 373.0 pm V-1. Moreover, we established a simple empirical model in order to estimate the d(11) coefficients by utilizing the relative ionic motion in the unit cell and the polarizability of the individual elements in the compounds.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000605852800001	Publication Date	2020-12-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.649
	Call Number	UA @ admin @ c:irua:193761			Serial	7971
Permanent link to this record



	Author	Sarikurt, S.; Kocabas, T.; Sevik, C.
	Title	High-throughput computational screening of 2D materials for thermoelectrics			Type	A1 Journal article
	Year	2020	Publication	Journal Of Materials Chemistry A	Abbreviated Journal	J Mater Chem A
	Volume	8	Issue	37	Pages	19674-19683
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	High-performance thermoelectric materials are critical in recuperating the thermal losses in various machinery and promising in renewable energy applications. In this respect, the search for novel thermoelectric materials has attracted considerable attention. In particular, low dimensional materials have been proposed as potential candidates due to their unique and controllable thermal and electronic transport properties. The considerable potential of several two-dimensional materials as thermoelectric devices has already been uncovered and many new candidates that merit further research have been suggested. In this regard, we comprehensively investigate the thermoelectric coefficients and electronic fitness function (EFF) of a large family of structurally isotropic and anisotropic two-dimensional layered materials using density functional theory combined with semi-classical Boltzmann transport theory. With this high-throughput screening, we bring to light additional 2D crystals that haven't been previously classified as favorable TE materials. We predict that Pb2Se2, GeS2, As-2, NiS2, Hf2O6, Zr2O6, AsBrS, ISbTe, ISbSe, AsISe, and AsITe are promising isotropic thermoelectric materials due to their considerably high EFF values. In addition to these materials, Hf2Br4, Zr2Br4, Hf2Cl4, Zr2Cl4, Hf2O6, Zr(2)O(6)and Os(2)O(4)exhibit strong anisotropy and possess prominently high EFF values.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000573889000046	Publication Date	2020-08-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2050-7488; 2050-7496	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	11.9	Times cited		Open Access
	Notes				Approved	Most recent IF: 11.9; 2020 IF: 8.867
	Call Number	UA @ admin @ c:irua:193778			Serial	8039
Permanent link to this record



	Author	Karaaslan, Y.; Haskins, J.B.; Yapicioglu, H.; Sevik, C.
	Title	Influence of randomly distributed vacancy defects on thermal transport in two-dimensional group-III nitrides			Type	A1 Journal article
	Year	2021	Publication	Journal Of Applied Physics	Abbreviated Journal	J Appl Phys
	Volume	129	Issue	22	Pages	224304
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Efficient thermal transport control is a fundamental issue for electronic device applications such as information, communication, and energy storage technologies in modern electronics in order to achieve desired thermal conditions. Structural defects in materials provide a mechanism to adjust the thermal transport properties of these materials on demand. In this context, the effect of structural defects on lattice thermal conductivities of two-dimensional hexagonal binary group-III nitride (XN, X = B, Al, and Ga) semiconductors is systematically investigated by means of classical molecular dynamics simulations performed with recently developed transferable inter-atomic potentials accurately describing defect energies. Here, two different Green-Kubo based approaches and another approach based on non-equilibrium molecular dynamics are compared in order to get an overall understanding. Our investigation clearly shows that defect concentrations of 3% decrease the thermal conductivity of systems containing these nitrites up to 95%. Results hint that structural defects can be used as effective adjustment parameters in controlling thermal transport properties in device applications associated with these materials. Published under an exclusive license by AIP Publishing.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000692024300001	Publication Date	2021-06-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979; 1089-7550	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.068
	Call Number	UA @ admin @ c:irua:181618			Serial	8096
Permanent link to this record



	Author	Saiz, F.; Karaaslan, Y.; Rurali, R.; Sevik, C.
	Title	Interatomic potential for predicting the thermal conductivity of zirconium trisulfide monolayers with molecular dynamics			Type	A1 Journal article
	Year	2021	Publication	Journal Of Applied Physics	Abbreviated Journal	J Appl Phys
	Volume	129	Issue	15	Pages	155105
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We present here a new interatomic potential parameter set to predict the thermal conductivity of zirconium trisulfide monolayers. The generated Tersoff-type force field is parameterized using data collected with first-principles calculations. We use non-equilibrium molecular dynamics simulations to predict the thermal conductivity. The generated parameters result in very good agreement in structural, mechanical, and dynamical parameters. The room temperature lattice thermal conductivity ( kappa) of the considered crystal is predicted to be kappa x x = 25.69Wm – 1K – 1 and kappa y y = 42.38Wm – 1K – 1, which both agree well with their corresponding first-principles values with a discrepancy of less than 5%. Moreover, the calculated kappa variation with temperature (200 and 400 K) are comparable within the framework of the accuracy of both first-principles and molecular dynamics simulations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000641993600001	Publication Date	2021-04-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979; 1089-7550	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.068
	Call Number	UA @ admin @ c:irua:178234			Serial	8112
Permanent link to this record



	Author	Torun, E.; Paleari, F.; Milošević, M.V.; Wirtz, L.; Sevik, C.
	Title	Intrinsic control of interlayer exciton generation in Van der Waals materials via Janus layers			Type	A1 Journal article
	Year	2023	Publication	Nano letters	Abbreviated Journal
	Volume	23	Issue	8	Pages	3159-3166
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	We demonstrate the possibility of engineering the optical properties of transition metal dichalcogenide heterobilayers when one of the constitutive layers has a Janus structure. We investigate different MoS2@Janus layer combinations using first-principles methods including excitons and exciton-phonon coupling. The direction of the intrinsic electric field from the Janus layer modifies the electronic band alignments and, consequently, the energy separation between dark interlayer exciton states and bright in-plane excitons. We find that in-plane lattice vibrations strongly couple the two states, so that exciton-phonon scattering may be a viable generation mechanism for interlayer excitons upon light absorption. In particular, in the case of MoS2@WSSe, the energy separation of the low-lying interlayer exciton from the in-plane exciton is resonant with the transverse optical phonon modes (40 meV). We thus identify this heterobilayer as a prime candidate for efficient generation of charge-separated electron-hole pairs.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000969732100001	Publication Date	2023-04-10
	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	10.8	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 10.8; 2023 IF: 12.712
	Call Number	UA @ admin @ c:irua:196034			Serial	8118
Permanent link to this record



	Author	Korkmaz, Y.A.; Bulutay, C.; Sevik, C.
	Title	k · p parametrization and linear and circular dichroism in strained monolayer (Janus) transition metal dichalcogenides from first-principles			Type	A1 Journal article
	Year	2021	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
	Volume	125	Issue	13	Pages	7439-7450
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Semiconductor monolayer transition metal dichalcogenides (TMDs) have brought a new paradigm by introducing optically addressable valley degree of freedom. Concomitantly, their high flexibility constitutes a unique platform that links optics to mechanics via valleytronics. With the intention to expedite the research in this direction, we investigated ten TMDs, namely MoS2, MoSe2, MoTe2, WS2, WSe2, WTe2, MoSSe, MoSeTe, WSSe, and WSeTe, which particularly includes their so-called janus types (JTMDs). First, we obtained their electronic band structures using regular and hybrid density functional theory (DFT) calculations in the presence of the spin-orbit coupling and biaxial or uniaxial strain. Our DFT results indicated that against the expectations based on their reported piezoelectric behavior, JTMDs typically interpolated between the standard band properties of the constituent TMDs without producing a novel feature. Next, by fitting to our DFT data we generated both spinless and spinful k center dot p parameter sets which are quite accurate over the K valley where the optical activity occurs. As an important application of this parametrization, we considered the circular and linear dichroism under strain. Among the studied (J)TMDs, WTe2 stood out with its largest linear dichroism under uniaxial strain because of its narrower band gap and large K valley uniaxial deformation potential. This led us to suggest WTe2 monolayer membranes for optical polarization-based strain measurements, or conversely, as strain tunable optical polarizers.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000639044400045	Publication Date	2021-03-26
	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	OpenAccess
	Notes				Approved	Most recent IF: 4.536
	Call Number	UA @ admin @ c:irua:178264			Serial	8136
Permanent link to this record



	Author	Sar, H.; Ozden, A.; Demiroglu, I.; Sevik, C.; Perkgoz, N.K.; Ay, F.
	Title	Long-Term Stability Control of CVD-Grown Monolayer MoS2			Type	A1 Journal article
	Year	2019	Publication	Physica status solidi: rapid research letters	Abbreviated Journal
	Volume	13	Issue	7	Pages	1800687
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The structural stability of 2D transition metal dichalcogenide (TMD) formations is of particular importance for their reliable device performance in nano-electronics and opto-electronics. Recent observations show that the CVD-grown TMD monolayers are likely to encounter stability problems such as cracking or fracturing when they are kept under ambient conditions. Here, two different growth configurations are investigated and a favorable growth geometry is proposed, which also sheds light onto the growth mechanism and provides a solution for the stability and fracture formation issues for TMDs specifically for MoS2 monolayers. It is shown that 18 months naturally and thermally aged MoS2 monolayer flakes grown using specifically developed conditions, retain their stability. To understand the mechanism of the structural deterioration, two possible effective mechanisms, S vacancy defects and growth-induced tensile stress, are assessed by the first principle calculations where the role of S vacancy defects in obtaining oxidation resistant MoS2 monolayer flakes is revealed to be rather more critical. Hence, these simulations, time-dependent observations and thermal aging experiments show that durability and stability of 2D MoS2 flakes can be controlled by CVD growth configuration.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000477671800009	Publication Date	2019-03-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1862-6254	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:193784			Serial	8184
Permanent link to this record



	Author	Demirtas, M.; Odaci, C.; Perkgoz, N.K.; Sevik, C.; Ay, F.
	Title	Low Loss Atomic Layer Deposited Al2O3 Waveguides for Applications in On-Chip Optical Amplifiers			Type	A1 Journal article
	Year	2018	Publication	IEEE journal of selected topics in quantum electronics	Abbreviated Journal
	Volume	24	Issue	4	Pages	3100508
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We present the growth and optimization of ultralow loss Si-based Al2O3 planar waveguides, which have a high potential to boost the performance of rare-earth ion doped waveguide devices operating at visible and C-band wavelength ranges. The planar waveguide structures are grown using thermal atomic layer deposition. Systematic characterization of the obtained thin films is performed by spectroscopic ellipsometry, X-ray diffraction, Fourier transform infrared spectroscopy, and X-ray photoelectron spectroscopy analyses, and the optimum parameters are identified. The optical loss measurements for both transverse electric (TE) and transverse magnetic polarized light at 633, 829, and 1549 nm are performed. The lowest propagation loss value of 0.04 +/- 0.02 dB/cm for the Al2O3 waveguides for TE polarization at 1549 nm is demonstrated.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000431396300001	Publication Date	2018-04-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1077-260x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:193780			Serial	8187
Permanent link to this record



	Author	Sun, J.; Li, Y.; Karaaslan, Y.; Sevik, C.; Chen, Y.
	Title	Misfit dislocation structure and thermal boundary conductance of GaN/AlN interfaces			Type	A1 Journal article
	Year	2021	Publication	Journal Of Applied Physics	Abbreviated Journal	J Appl Phys
	Volume	130	Issue	3	Pages	035301
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The structure and thermal boundary conductance of the wurtzite GaN/AlN (0001) interface are investigated using molecular dynamics simulation. Simulation results with three different empirical interatomic potentials have produced similar misfit dislocation networks and dislocation core structures. Specifically, the misfit dislocation network at the GaN/AlN interface is found to consist of pure edge dislocations with a Burgers vector of 1/3(1 (2) over bar 10) and the misfit dislocation core has an eight-atom ring structure. Although different interatomic potentials lead to different dislocation properties and thermal conductance values, all have demonstrated a significant effect of misfit dislocations on the thermal boundary conductance of the GaN/AlN (0001) interface. Published under an exclusive license by AIP Publishing.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000694725800001	Publication Date	2021-07-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979; 1089-7550	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.068
	Call Number	UA @ admin @ c:irua:181623			Serial	8254
Permanent link to this record



	Author	Bulut, P.; Beceren, B.; Yildirim, S.; Sevik, C.; Gurel, T.
	Title	Promising room temperature thermoelectric conversion efficiency of zinc-blende AgI from first principles			Type	A1 Journal article
	Year	2021	Publication	Journal Of Physics-Condensed Matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	33	Issue	1	Pages	015501
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The theoretical investigation on structural, vibrational, and electronic properties of zinc-blende (ZB) AgI were carried out employing first principles density functional theory calculations. Thermoelectric properties then were predicted through semi-classical Boltzmann transport equations within the constant relaxation time approximation. Equilibrium lattice parameter, bulk modulus, elastic constants, and vibrational properties were calculated by using generalized gradient approximation. Calculated properties are in good agreement with available experimental values. Electronic and thermoelectric properties were investigated both with and without considering spin-orbit coupling (SOC) effect which is found to have a strong influence on p-type Seebeck coefficient as well as the power factor of the ZB-AgI. By inclusion of SOC, a reduction of the band-gap and p-type Seebeck coefficients as well as the power factor was found which is the indication of that spin-orbit interaction cannot be ignored for p-type thermoelectric properties of the ZB-AgI. By using deformation potential theory for electronic relaxation time and experimentally predicted lattice thermal conductivity, we obtained aZTvalue 1.69 (0.89) at 400 K for n-type (p-type) carrier concentration of 1.5 x 10(18)(4.6 x10(19)) cm(-3)that makes ZB-AgI as a promising room temperature thermoelectric material.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000577217600001	Publication Date	2020-09-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	2.649	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.649
	Call Number	UA @ admin @ c:irua:193762			Serial	8425
Permanent link to this record



	Author	Sevik, C.; Çakir, D.
	Title	Tailoring Storage Capacity and Ion Kinetics in Ti2CO2/Graphene Heterostructures by Functionalization of Graphene			Type	A1 Journal article
	Year	2019	Publication	Physical review applied	Abbreviated Journal
	Volume	12	Issue	1	Pages	014001
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using first-principles calculations, we evaluate the electrochemical performance of heterostructures made up of Ti2CO2 and chemically modified graphene for Li batteries. We find that heteroatom doping and molecule intercalation have a significant impact on the storage capacity and Li migration barrier energies. While N and S doping do not improve the storage capacity, B doping together with molecule interaction make it possible to intercalate two layers of Li, which stick separately to the surface of Ti2CO2 and B-doped graphene. The calculated diffusion-barrier energies (E-diff), which are between 0.3 and 0.4 eV depending on Li concentration, are quite promising for fast charge and discharge rates. Besides, the predicted E-diff as much as 2 eV for the diffusion of the Li atom from the Ti2CO2 surface to the B-doped graphene surface significantly suppresses the interlayer Li migration, which diminishes the charge and discharge rates. The calculated volume and lattice parameter changes indicate that Ti2CO2/graphene hybrid structures exhibit cyclic stability against Li loading and unloading. Consequently, first-principles calculations we perform evidently highlight the favorable effect of molecular intercalation on the capacity improvement of ion batteries.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000473312000001	Publication Date	2019-07-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2331-7019	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:193755			Serial	8640
Permanent link to this record



	Author	Mobaraki, A.; Sevik, C.; Yapicioglu, H.; Cakir, D.; Gulseren, O.
	Title	Temperature-dependent phonon spectrum of transition metal dichalcogenides calculated from the spectral energy density: Lattice thermal conductivity as an application			Type	A1 Journal article
	Year	2019	Publication	Physical review B	Abbreviated Journal
	Volume	100	Issue	3	Pages	035402
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Predicting the mechanical and thermal properties of quasi-two-dimensional (2D) transition metal dichalco-genides (TMDs) is an essential task necessary for their implementation in device applications. Although rigorous density-functional-theory-based calculations are able to predict mechanical and electronic properties, mostly they are limited to zero temperature. Classical molecular dynamics facilitates the investigation of temperature-dependent properties, but its performance highly depends on the potential used for defining interactions between the atoms. In this study, we calculated temperature-dependent phonon properties of single-layer TMDs, namely, MoS2, MoSe2, WS2, and WSe2, by utilizing Stillinger-Weber-type potentials with optimized sets of parameters with respect to the first-principles results. The phonon lifetimes and contribution of each phonon mode in thermal conductivities in these monolayer crystals are systematically investigated by means of the spectralenergy-density method based on molecular dynamics simulations. The obtained results from this approach are in good agreement with previously available results from the Green-Kubo method. Moreover, detailed analysis of lattice thermal conductivity, including temperature-dependent mode decomposition through the entire Brillouin zone, shed more light on the thermal properties of these 2D crystals. The LA and TA acoustic branches contribute most to the lattice thermal conductivity, while ZA mode contribution is less because of the quadratic dispersion around the Brillouin zone center, particularly in MoSe2 due to the phonon anharmonicity, evident from the redshift, especially in optical modes, by increasing temperature. For all the considered 2D crystals, the phonon lifetime values are compelled by transition metal atoms, whereas the group velocity spectrum is dictated by chalcogen atoms. Overall, the lattice thermal conductivity is linearly proportional with inverse temperature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000473536400003	Publication Date	2019-07-02
	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		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:193764			Serial	8645
Permanent link to this record



	Author	Sarikurt, S.; Çakir, D.; Keceli, M.; Sevik, C.
	Title	The influence of surface functionalization on thermal transport and thermoelectric properties of MXene monolayers			Type	A1 Journal article
	Year	2018	Publication	Nanoscale	Abbreviated Journal
	Volume	10	Issue	18	Pages	8859-8868
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The newest members of a two-dimensional material family, involving transition metal carbides and nitrides (called MXenes), have garnered increasing attention due to their tunable electronic and thermal properties depending on the chemical composition and functionalization. This flexibility can be exploited to fabricate efficient electrochemical energy storage (batteries) and energy conversion (thermoelectric) devices. In this study, we calculated the Seebeck coefficients and lattice thermal conductivity values of oxygen terminated M2CO2 (where M = Ti, Zr, Hf, Sc) monolayer MXene crystals in two different functionalization configurations (model-II (MD-II) and model-III (MD-III)), using density functional theory and Boltzmann transport theory. We estimated the thermoelectric figure-of-merit, zT, of these materials by two different approaches, as well. First of all, we found that the structural model (i.e. adsorption site of oxygen atom on the surface of MXene) has a paramount impact on the electronic and thermoelectric properties of MXene crystals, which can be exploited to engineer the thermoelectric properties of these materials. The lattice thermal conductivity kappa(l), Seebeck coefficient and zT values may vary by 40% depending on the structural model. The MD-III configuration always has the larger band gap, Seebeck coefficient and zT, and smaller kappa(l) as compared to the MD-II structure due to a larger band gap, highly flat valence band and reduced crystal symmetry in the former. The MD-III configuration of Ti2CO2 and Zr2CO2 has the lowest kappa(l) as compared to the same configuration of Hf2CO2 and Sc2CO2. Among all the considered structures, the MD-II configuration of Hf2CO2 has the highest kappa(l), and Ti2CO2 and Zr2CO2 in the MD-III configuration have the lowest kappa(l). For instance, while the band gap of the MD-II configuration of Ti2CO2 is 0.26 eV, it becomes 0.69 eV in MD-III. The zT(max) value may reach up to 1.1 depending on the structural model of MXene.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000432096400055	Publication Date	2018-04-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2040-3364; 2040-3372	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:193788			Serial	8654
Permanent link to this record



	Author	Kandemir, A.; Ozden, A.; Cagin, T.; Sevik, C.
	Title	Thermal conductivity engineering of bulk and one-dimensional Si-Ge nanoarchitectures			Type	A1 Journal article
	Year	2017	Publication	Science and technology of advanced materials	Abbreviated Journal
	Volume	18	Issue	1	Pages	187-196
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Various theoretical and experimental methods are utilized to investigate the thermal conductivity of nanostructured materials; this is a critical parameter to increase performance of thermoelectric devices. Among these methods, equilibrium molecular dynamics (EMD) is an accurate technique to predict lattice thermal conductivity. In this study, by means of systematic EMD simulations, thermal conductivity of bulk Si-Ge structures (pristine, alloy and superlattice) and their nanostructured one dimensional forms with square and circular cross-section geometries (asymmetric and symmetric) are calculated for different crystallographic directions. A comprehensive temperature analysis is evaluated for selected structures as well. The results show that one-dimensional structures are superior candidates in terms of their low lattice thermal conductivity and thermal conductivity tunability by nanostructuring, such as by diameter modulation, interface roughness, periodicity and number of interfaces. We find that thermal conductivity decreases with smaller diameters or cross section areas. Furthermore, interface roughness decreases thermal conductivity with a profound impact. Moreover, we predicted that there is a specific periodicity that gives minimum thermal conductivity in symmetric superlattice structures. The decreasing thermal conductivity is due to the reducing phonon movement in the system due to the effect of the number of interfaces that determine regimes of ballistic and wave transport phenomena. In some nanostructures, such as nanowire superlattices, thermal conductivity of the Si/Ge system can be reduced to nearly twice that of an amorphous silicon thermal conductivity. Additionally, it is found that one crystal orientation, <100>, is better than the <111> crystal orientation in one-dimensional and bulk SiGe systems. Our results clearly point out the importance of lattice thermal conductivity engineering in bulk and nanostructures to produce high-performance thermoelectric materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000405949800001	Publication Date	2017-03-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1468-6996; 1878-5514	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:193772			Serial	8662
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	Author	Mobaraki, A.; Kandemir, A.; Yapicioglu, H.; Gulseren, O.; Sevik, C.
	Title	Validation of inter-atomic potential for WS2 and WSe2 crystals through assessment of thermal transport properties			Type	A1 Journal article
	Year	2018	Publication	Computational materials science	Abbreviated Journal
	Volume	144	Issue		Pages	92-98
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In recent years, transition metal dichalcogenides (TMDs) displaying astonishing properties are emerged as a new class of two-dimensional layered materials. The understanding and characterization of thermal transport in these materials are crucial for efficient engineering of 2D TMD materials for applications such as thermoelectric devices or overcoming general overheating issues. In this work, we obtain accurate Stillinger-Weber type empirical potential parameter sets for single-layer WS2 and WSe2 crystals by utilizing particle swarm optimization, a stochastic search algorithm. For both systems, our results are quite consistent with first-principles calculations in terms of bond distances, lattice parameters, elastic constants and vibrational properties. Using the generated potentials, we investigate the effect of temperature on phonon energies and phonon linewidth by employing spectral energy density analysis. We compare the calculated frequency shift with respect to temperature with corresponding experimental data, clearly demonstrating the accuracy of the generated inter-atomic potentials in this study. Also, we evaluate the lattice thermal conductivities of these materials by means of classical molecular dynamics simulations. The predicted thermal properties are in very good agreement with the ones calculated from first-principles. (C) 2017 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000424902300013	Publication Date	2017-12-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0927-0256	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:193774			Serial	8729
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	Author	Espinosa, I.M.P.; Karaaslan, Y.; Sevik, C.; Martini, A.
	Title	Atomistic model of the anisotropic response of ortho-Mo₂C to indentation			Type	A1 Journal article
	Year	2023	Publication	AIP advances	Abbreviated Journal
	Volume	13	Issue	6	Pages	065125-65127
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Molybdenum carbide has various applications for which studying the material using classical molecular dynamics simulations would be valuable. Here, we develop an empirical potential within the Tersoff formalism using particle swarm optimization for the orthorhombic phase of Mo2C. The developed potential is shown to predict lattice constants, elastic properties, and equation of state results that are consistent with current and previously reported results from experiments and first principles calculations. We demonstrate the potential with simulations of indentation using multiple indenter sizes that load and unload in three different directions relative to the crystallographic lattice of orthorhombic Mo2C. Direction-dependent force-displacement trends are analyzed and explained in terms of the spatial distributions of stress and strain within the material during indentation. This study reveals the anisotropic elasticity of orthorhombic Mo2C and, more generally, provides researchers with a new empirical potential that can be used to explore the properties and behavior of the material going forward.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001016472500005	Publication Date	2023-06-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2158-3226	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:198333			Serial	8834
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	Author	Kocabas, T.; Keceli, M.; Vazquez-Mayagoitia, A.; Sevik, C.
	Title	Gaussian approximation potentials for accurate thermal properties of two-dimensional materials			Type	A1 Journal article
	Year	2023	Publication	Nanoscale	Abbreviated Journal
	Volume	15	Issue	19	Pages	8772-8780
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Two-dimensional materials (2DMs) continue to attract a lot of attention, particularly for their extreme flexibility and superior thermal properties. Molecular dynamics simulations are among the most powerful methods for computing these properties, but their reliability depends on the accuracy of interatomic interactions. While first principles approaches provide the most accurate description of interatomic forces, they are computationally expensive. In contrast, classical force fields are computationally efficient, but have limited accuracy in interatomic force description. Machine learning interatomic potentials, such as Gaussian Approximation Potentials, trained on density functional theory (DFT) calculations offer a compromise by providing both accurate estimation and computational efficiency. In this work, we present a systematic procedure to develop Gaussian approximation potentials for selected 2DMs, graphene, buckled silicene, and h-XN (X = B, Al, and Ga, as binary compounds) structures. We validate our approach through calculations that require various levels of accuracy in interatomic interactions. The calculated phonon dispersion curves and lattice thermal conductivity, obtained through harmonic and anharmonic force constants (including fourth order) are in excellent agreement with DFT results. HIPHIVE calculations, in which the generated GAP potentials were used to compute higher-order force constants instead of DFT, demonstrated the first-principles level accuracy of the potentials for interatomic force description. Molecular dynamics simulations based on phonon density of states calculations, which agree closely with DFT-based calculations, also show the success of the generated potentials in high-temperature simulations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000976615200001	Publication Date	2023-04-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2040-3364; 2040-3372	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; 2023 IF: 7.367
	Call Number	UA @ admin @ c:irua:196722			Serial	8873
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	Author	Sevik, C.; Bekaert, J.; Milošević, M.V.
	Title	Superconductivity in functionalized niobium-carbide MXenes			Type	A1 Journal article
	Year	2023	Publication	Nanoscale	Abbreviated Journal
	Volume	15	Issue	19	Pages	8792-8799
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	We detail the effects of Cl and S functionalization on the superconducting properties of layered (bulk) and monolayer niobium carbide (Nb2C) MXene crystals, based on first-principles calculations combined with Eliashberg theory. For bulk layered Nb2CCl2, the calculated superconducting transition temperature (T-c) is in very good agreement with the recently measured value of 6 K. We show that T-c is enhanced to 10 K for monolayer Nb2CCl2, due to an increase in the density of states at the Fermi level, and the corresponding electron-phonon coupling. We further demonstrate feasible gate- and strain-induced enhancements of T-c for both bulk-layered and monolayer Nb2CCl2 crystals, resulting in T-c values of around 38 K. In the S-functionalized Nb2CCl2 crystals, our calculations reveal the importance of phonon softening in understanding their superconducting properties. Finally, we predict that Nb3C2S2 in bulk-layered and monolayer forms is also superconducting, with a T-c of around 28 K. Considering that Nb2C is not superconducting in pristine form, our findings promote functionalization as a pathway towards robust superconductivity in MXenes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000976973900001	Publication Date	2023-04-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2040-3364; 2040-3372	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.7	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 6.7; 2023 IF: 7.367
	Call Number	UA @ admin @ c:irua:196711			Serial	8938
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	Author	Zuniga-Puelles, E.; Levytskyi, V.; Özden, A.; Guerel, T.; Bulut, N.; Himcinschi, C.; Sevik, C.; Kortus, J.; Gumeniuk, R.
	Title	Thermoelectric properties and scattering mechanisms in natural PbS			Type	A1 Journal article
	Year	2023	Publication	Physical review B	Abbreviated Journal
	Volume	107	Issue	19	Pages	195203-195215
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	X-ray diffraction and energy dispersive x-ray spectroscopic analyses showed a natural galena (PbS) crystal from Freiberg in Saxony (Germany) to be a single phase specimen [rock salt (NaCl) structure type, space group Fm3m, a = 5.932(1) angstrom] with stoichiometric composition and an enhanced dislocation density (8 approximate to 1011 cm-2). The latter parameter leads to an increase of the electrical resistivity in the high-temperature regime, as well as to the appearance of phonon resonance with a characteristic frequency coPR = 3.8(1) THz. Being in the same range (i.e., 3-5.5 THz) with the sulfur optical modes of highest group velocities, it results in a drastic reduction (by similar to 75%) of thermal conductivity (K) at lower temperatures (i.e., < 100 K), as well as in the appearance of a characteristic minimum in K at T approximate to 30 K. Furthermore, the studied galena is characterized by phonon-drag behavior and by temperature dependent switch of the charge carrier scattering mechanism regime (i.e., scattering on dislocations for T < 100 K, on acoustic phonons for 100 K < T < 170 K and on both acoustic and optical phonons for 170 K < T < 300 K). The combined theoretical calculation and optical spectroscopic study confirm this mineral to be a direct gap degenerate semiconductor. The possible origins of the second-order Raman spectrum are discussed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001009980400008	Publication Date	2023-05-30
	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		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.7; 2023 IF: 3.836
	Call Number	UA @ admin @ c:irua:197808			Serial	8943
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	Author	Akande, S.O.; Samanta, B.; Sevik, C.; Cakir, D.
	Title	First-principles investigation of mechanical and thermal properties of M Al B (M = Mo, W), Cr₂ AlB₂, and Ti₂ In B₂			Type	A1 Journal article
	Year	2023	Publication	Physical review applied	Abbreviated Journal
	Volume	20	Issue	4	Pages	044064-17
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The atomically laminated layered ternary transition-metal borides (the MAB phases) have demonstrated outstanding properties and have been applied in various fields. Understanding their thermal and mechanical properties is critical to determining their applicability in various fields such as high-temperature applications. To achieve this, we conducted first-principles calculations based on density-functional theory and the quasiharmonic approximation to determine the thermal expansion coefficients, Gruneisen parameters, bulk moduli, hardness, thermal conductivity, electron-phonon coupling parameters, and the structural and vibrational properties of MoAlB, WAlB, Cr2AlB2, and Ti2InB2. We found varying degrees of anisotropy in the thermal expansion and mechanical properties in spite of similarities in their crystal structures. MoAlB has a mild degree of anisotropy in its thermal expansion coefficient (TEC), while Cr2AlB2 and WAlB display the highest level of TEC anisotropy. We assessed various empirical models to calculate hardness and thermal conductivity, and correlated the calculated values with the material properties such as elastic moduli, Gruneisen parameter, Debye temperature, and type of bonding. Owing to their higher Gruneisen parameters, implying a greater degree of anharmonicity in lattice vibrations and lower phonon group velocities, MoAlB and WAlB have significantly lower lattice thermal conductivity values than those of Cr2AlB2 and Ti2InB2. The hardness and lattice thermal conductivity of MAB phases can be predicted with high accuracy if one utilizes an appropriate model.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001106456600003	Publication Date	2023-10-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2331-7019	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:202078			Serial	9037
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	Author	Zamani, M.; Yapicioglu, H.; Kara, A.; Sevik, C.
	Title	Statistical analysis of porcelain tiles' technical properties : full factorial design investigation on oxide ratios and temperature			Type	A1 Journal article
	Year	2023	Publication	Physica scripta	Abbreviated Journal
	Volume	98	Issue	12	Pages	125953-18
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	This study focuses on optimizing the composition and firing temperature of porcelain tiles using statistical analysis techniques. A full factorial design, including model adequacy checking, analysis of variance, Pareto charts, interaction plots, regression model, and response optimizer is employed. The key factors were the Seger ratios of SiO2/Al2O3, Na2O/K2O, MgO/CaO, and firing temperature. The response variables investigated were bulk density, water absorption, linear shrinkage, coefficient of thermal expansion (at 500 degrees C), and strength. The statistical analysis revealed highly significant results, which were further validated, confirming their reliability for practical use in the production of porcelain tiles. The study demonstrated the effectiveness of utilizing Seger formulas and properties of typical raw materials to accurately predict the final properties of ceramic tiles. By employing SiO2/Al2O3 = 5.2, Na2O/K2O = 1.50, MgO/CaO = 3.0, and firing temperature of 1180 degrees C, optimized properties, such as maximum strength, maximum bulk density, and minimum water absorption, was achieved with a composite desirability of 0.9821.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001105879800001	Publication Date	2023-11-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0031-8949; 1402-4896	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:202033			Serial	9097
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	Author	Sargin, G.O.; Sarikurt, S.; Sevincli, H.; Sevik, C.
	Title	The peculiar potential of transition metal dichalcogenides for thermoelectric applications : a perspective on future computational research			Type	A1 Journal article
	Year	2023	Publication	Journal of applied physics	Abbreviated Journal
	Volume	133	Issue	15	Pages	150902-150937
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The peculiar potential transition metal dichalcogenides in regard to sensor and device applications have been exhibited by both experimental and theoretical studies. The use of these materials, thermodynamically stable even at elevated temperatures, particularly in nano- and optoelectronic technology, is about to come true. On the other hand, the distinct electronic and thermal transport properties possessing unique coherency, which may result in higher thermoelectric efficiency, have also been reported. However, exploiting this potential in terms of power generation and cooling applications requires a deeper understanding of these materials in this regard. This perspective study, concentrated with this intention, summarizes thermoelectric research based on transition metal dichalcogenides from a broad perspective and also provides a general evaluation of future theoretical investigations inevitable to shed more light on the physics of electronic and thermal transport in these materials and to lead future experimental research.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001079329000001	Publication Date	2023-04-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979; 1089-7550	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:200351			Serial	9105
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	Author	Aierken, Y.; Çakır, D.; Sevik, C.; Peeters, F.M.
	Title	Thermal properties of black and blue phosphorenes from a first-principles quasiharmonic approach			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	081408
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Different allotropes of phosphorene are possible of which black and blue phosphorus are the most stable. While blue phosphorus has isotropic properties, black phosphorus is strongly anisotropic in its electronic and optical properties due to its anisotropic crystal structure. In this work, we systematically investigated the lattice thermal properties of black and blue phosphorene by using first-principles calculations based on the quasiharmonic approximation approach. Similar to the optoelectronic and electronic properties, we predict that black phosphorene has highly anisotropic thermal properties, in contrast to the blue phase. The linear thermal expansion coefficients along the zigzag and armchair direction differ up to 20% in black phosphorene. The armchair direction of black phosphorene is more expandable as compared to the zigzag direction and the biaxial expansion of blue phosphorene under finite temperature. Our comparative analysis reveals that the inclusion of finite-temperature effects makes the blue phase thermodynamically more stable over the black phase above 135 K.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000359860700005	Publication Date	2015-08-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	124	Open Access
	Notes	This work was supported by the Flemish Science Founda- tion (FWO-Vl) and the Methusalem foundation of the Flem- ish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Comput- ing 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. C.S. acknowledges the support from Anadolu University (BAP-1407F335), and Turkish Academy of Sciences (TUBA-GEBIP).			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:127754			Serial	4034
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	Author	Alyörük, M.M.; Aierken, Y.; Çakır, D.; Peeters, F.M.; Sevik, C.
	Title	Promising Piezoelectric Performance of Single Layer Transition-Metal Dichalcogenides and Dioxides			Type	A1 Journal article
	Year	2015	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	119	Issue	119	Pages	23231-23237
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Piezoelectricity is a unique material property that allows one to convert mechanical energy into electrical one or vice versa. Transition metal dichalcogenides (TMDC) and transition metal dioxides (TMDO) are expected to have great potential for piezoelectric device applications due to their noncentrosymmetric and two-dimensional crystal structure. A detailed theoretical investigation of the piezoelectric stress (e 11 ) and piezoelectric strain (d 11 ) coefficients of single layer TMDCs and TMDOs with chemical formula MX 2 (where M= Cr, Mo, W, Ti, Zr, Hf, Sn and X = O, S, Se, Te) is presented by using first-principles calculations based on density func- tional theory. We predict that not only the Mo- and W-based members of this family but also the other materials with M= Cr, Ti, Zr and Sn exhibit highly promising piezoelectric properties. CrTe 2 has the largest e 11 and d 11 coefficients among the group VI elements (i.e., Cr, Mo, and W). In addition, the relaxed-ion e 11 and d 11 coefficients of SnS 2 are almost the same as those of CrTe 2 . Furthermore, TiO 2 and ZrO 2 pose comparable or even larger e 11 coefficients as compared to Mo- and W-based TMDCs and TMDOs. Our calculations reveal that TMDC and TMDO structures are strong candidates for future atomically thin piezoelectric applications such as transducers, sensors, and energy harvesting devices due to their piezoelectric coefficients that are comparable (even larger) to currently used bulk piezoelectric materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000362702100054	Publication Date	2015-09-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	134	Open Access
	Notes	M.M.A and C.S. acknowledges the support from Scientific and Technological Research Council of Turkey (TUBITAK- 113F333). C.S. acknowledges support from Anadolu University (BAP-1407F335, -1505F200), and Turkish Academy of Sciences (TUBA-GEBIP). 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.			Approved	Most recent IF: 4.536; 2015 IF: 4.772
	Call Number	c:irua:129418			Serial	4035
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	Author	Sevik, C.; Bekaert, J.; Petrov, M.; Milošević, M.V.
	Title	High-temperature multigap superconductivity in two-dimensional metal borides			Type	A1 Journal article
	Year	2022	Publication	Physical review materials	Abbreviated Journal	Phys. Rev. Materials
	Volume	6	Issue	2	Pages	024803
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000766666300003	Publication Date	2022-02-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.4	Times cited	4	Open Access	Not_Open_Access
	Notes	Universiteit Antwerpen; Türkiye Bilimsel ve Teknolojik Araştirma Kurumu, COST-118F187 ; Air Force Office of Scientific Research, FA9550-19-1-7048 ; Fonds Wetenschappelijk Onderzoek;			Approved	Most recent IF: 3.4
	Call Number	CMT @ cmt @c:irua:187126			Serial	7047
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