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Halim, J., Palisaitis, J., Lu, J., Thörnberg, J., E. J., M., M., P., . . . Rosén, J. (2018). Synthesis of Two-Dimensional Nb1.33C (MXene) with Randomly Distributed Vacancies by Etching of the Quaternary Solid Solution (Nb2/3Sc1/3)2AlC MAX Phase. ACS Applied Nano Materials, 1(6), 2455-2460
Open this publication in new window or tab >>Synthesis of Two-Dimensional Nb1.33C (MXene) with Randomly Distributed Vacancies by Etching of the Quaternary Solid Solution (Nb2/3Sc1/3)2AlC MAX Phase
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2018 (English)In: ACS Applied Nano Materials, ISSN 2574-0970, Vol. 1, no 6, p. 2455-2460Article in journal (Refereed) Published
Abstract [en]

Introducing point defects in two-dimensional (2D) materials can alter or enhance their properties. Here, we demonstrate how etching a laminated (Nb2/3Sc1/3)2AlC MAX phase (solid solution) of both the Sc and Al atoms results in a 2D Nb1.33C material (MXene) with a large number of vacancies and vacancy clusters. This method is applicable to any quaternary, or higher, MAX phase, wherein one of the transition metals is more reactive than the other and could be of vital importance in applications such as catalysis and energy storage. We also report, for the first time, on the existence of solid solution (Nb2/3Sc1/3)3AlC2 and (Nb2/3Sc1/3)4AlC3 phases.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2018
Keywords
2D material; electronic properties; MXene; synthesis; transition-metal carbide
National Category
Materials Chemistry
Identifiers
urn:nbn:se:liu:diva-151667 (URN)10.1021/acsanm.8b00332 (DOI)
Available from: 2018-09-28 Created: 2018-09-28 Last updated: 2018-10-19Bibliographically approved
Zhou, J., Zha, X., Chen, F. Y., Ye, Q., Eklund, P., Du, S. & Huang, Q. (2016). A Two-Dimensional Zirconium Carbide by Selective Etching of Al3C3 from Nanolaminated Zr3Al3C5. Angewandte Chemie International Edition, 55(16), 5008-5013
Open this publication in new window or tab >>A Two-Dimensional Zirconium Carbide by Selective Etching of Al3C3 from Nanolaminated Zr3Al3C5
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2016 (English)In: Angewandte Chemie International Edition, ISSN 1433-7851, E-ISSN 1521-3773, Vol. 55, no 16, p. 5008-5013Article in journal (Refereed) Published
Abstract [en]

The room-temperature synthesis of a new two-dimensional (2D) zirconium-containing carbide, Zr3C2Tz MXene is presented. In contrast to traditional preparation of MXene, the layered ternary Zr3Al3C5 material instead of MAX phases is used as source under hydrofluoric acid treatment. The structural, mechanical, and electronic properties of the synthesized 2D carbide are investigated, combined with first-principles density functional calculations. A comparative study on the structrual stability of our obtained 2D Zr3C2Tz and Ti3C2Tz MXenes at elevated temperatures is performed. The obtained 2D Zr3C2Tz exhibits relatively better ability to maintain 2D nature and strucural integrity compared to Ti-based Mxene. The difference in structural stability under high temperature condition is explained by a theoretical investigation on binding energy.

Place, publisher, year, edition, pages
Wiley-Blackwell, 2016
Keywords
carbides; layered structures; nanosheets; selective extraction; thermal stability
National Category
Physical Sciences
Identifiers
urn:nbn:se:liu:diva-127775 (URN)10.1002/anie.201510432 (DOI)000374496100024 ()26959082 (PubMedID)
Note

Funding Agencies|National Natural Science Foundation of China [91226202, 91426304]; Chinese Academy of Sciences [XDA02040105, XDA03010305]; CAS Interdisciplinary Innovation Team Project; Ministry of Science and Technology of China [2015ZX06004-001]

Available from: 2016-05-12 Created: 2016-05-12 Last updated: 2017-11-30
Kerdsongpanya, S., Eriksson, F., Jensen, J., Lu, J., Sun, B., Kan Koh, Y., . . . Eklund, P. (2016). Experimental and Theoretical Investigation of Cr1-xScxN Solid Solutions for Thermoelectric Applications. Journal of Applied Physics, 120(21), Article ID 215103.
Open this publication in new window or tab >>Experimental and Theoretical Investigation of Cr1-xScxN Solid Solutions for Thermoelectric Applications
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2016 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 120, no 21, article id 215103Article in journal (Refereed) Published
Abstract [en]

We investigate the trends in mixing thermodynamics of Cr1-xScxN solid solutions in the cubic B1 structure and their electronic density of state by first-principle calculations, and thin-film synthesis of Cr1-xScxN solid solutions by reactive dc magnetron sputtering. Films with the composition Cr0.92Sc0.08N exhibit a thermoelectric power factor of about 8x10-4 Wm-1K-2at 770 K, similar to CrN. The results show that the disordered Cr1-xScxN solid solutions is thermodynamically stable in B1 solid solutions at T = 800°C rather than in the B1- L11 ordered solid solutions stable at 0 K. The calculated electronic density of state (DOS) indicates a positive bowing parameter for the electronic band gap of Cr1-xScxN solid solutions. The calculated DOS suggest possible improvement of power factor due to Sc 3d orbital delocalization on Cr 3d orbital gives decreasing electrical resistivity with retained Seebeck coefficient in Cr-rich regime, consistent with the experimentally observed high power factor for the solid solution.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2016
Keywords
Chromium nitride, Scandium nitride, Thermoelectrics, First-principles calculations, Solid solutions
National Category
Physical Sciences
Identifiers
urn:nbn:se:liu:diva-117757 (URN)10.1063/1.4968570 (DOI)000390602600026 ()
Note

Funding agencies: European Research Council under the European Communitys Seventh Framework Programme [335383]; Swedish Research Council (VR) [621-2012-4430, 621-2011-4417, 330-2014-6336]; Marie Sklodowska Curie Actions [INCA 60098]; Linnaeus Strong Research Environment Li

Available from: 2015-05-08 Created: 2015-05-08 Last updated: 2017-12-04Bibliographically approved
Lapauw, T., Lambrinou, K., Cabioch, T., Halim, J., Lu, J., Pesach, A., . . . Vleugels, J. (2016). Synthesis of the new MAX phase Zr2AlC. Journal of the European Ceramic Society, 36(8), 1847-1853
Open this publication in new window or tab >>Synthesis of the new MAX phase Zr2AlC
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2016 (English)In: Journal of the European Ceramic Society, ISSN 0955-2219, E-ISSN 1873-619X, Vol. 36, no 8, p. 1847-1853Article in journal (Refereed) Published
Abstract [en]

This study reports on the first experimental evidence of the existence of the Zr2AlC MAX phase, synthesised by means of reactive hot pressing of a ZrH2, Al and C powder mixture. The crystal structure of this compound was investigated by X-ray and neutron diffraction. The lattice parameters were determined and confirmed by high-resolution transmission electron microscopy. The effect of varying the synthesis temperature was investigated, indicating a relatively narrow temperature window for the synthesis of Zr2AlC. ZrC was always present as a secondary phase by hot pressing in the 1475-1575 degrees C range.

Place, publisher, year, edition, pages
ELSEVIER SCI LTD, 2016
Keywords
MAX phase ceramics; Diffraction analysis; Reactive hot pressing
National Category
Inorganic Chemistry
Identifiers
urn:nbn:se:liu:diva-127738 (URN)10.1016/j.jeurceramsoc.2016.02.044 (DOI)000374082900001 ()
Note

Funding Agencies|Agency for Innovation by Science and Technology (IWT), Flanders, Belgium [131081]; European Atomic Energy Communitys (Euratom) Seventh Framework Programme FP7 [604862]; EERA (European Energy Research Alliance) Joint Programme on Nuclear Materials (JPNM); Hercules Foundation [ZW09-09]; Swedish Foundation for Strategic Research through the Synergy Grant FUNCASE; Swedish Foundation for Strategic Research through the Future Research Leaders 5 program

Available from: 2016-05-12 Created: 2016-05-12 Last updated: 2018-03-21
Cabioch, T., Alkazaz, M., Beaufort, M.-F., Nicolai, J., Eyidi, D. & Eklund, P. (2016). Ti2AlN thin films synthesized by annealing of (Ti plus Al)/AlN multilayers. Materials research bulletin, 80, 58-63
Open this publication in new window or tab >>Ti2AlN thin films synthesized by annealing of (Ti plus Al)/AlN multilayers
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2016 (English)In: Materials research bulletin, ISSN 0025-5408, E-ISSN 1873-4227, Vol. 80, p. 58-63Article in journal (Refereed) Published
Abstract [en]

Single-phase Ti2AlN thin films were obtained by annealing in vacuum of (Ti + Al)/AIN multilayers deposited at room temperature by magnetron sputtering onto single-crystalline (0001) 4H-SiC and (0001) Al2O3 substrates. In-situ X-ray diffraction experiments combined with ex-situ cross-sectional transmission electron microscopy observations reveal that interdiffusion processes occur in the multilayer at a temperature of similar to 400 degrees C leading to the formation of a (Ti, Al, N) solid solution, having the hexagonal structure of alpha-Ti, whereas the formation of Ti2AlN occurs at 550-600 degrees C. Highly oriented (0002) Ti2AlN thin films can be obtained after an annealing at 750 degrees C. (C) 2016 Elsevier Ltd. All rights reserved.

Place, publisher, year, edition, pages
PERGAMON-ELSEVIER SCIENCE LTD, 2016
Keywords
Annealing; MAX phases; Thin films; Multilayer
National Category
Inorganic Chemistry
Identifiers
urn:nbn:se:liu:diva-130056 (URN)10.1016/j.materresbull.2016.03.031 (DOI)000377230900008 ()
Note

Funding Agencies|University of Poitiers; European Research Council under the European Communitys Seventh Framework Programme/ERC [335383]; Swedish Foundation for Strategic Research through the Future Leaders 5 program

Available from: 2016-07-06 Created: 2016-07-06 Last updated: 2017-11-28
Yu, H., Suo, X., Gong, Y., Zhu, Y., Zhou, J., Li, H., . . . Huang, Q. (2016). Ti3AlC2 coatings deposited by liquid plasma spraying. Surface & Coatings Technology, 299, 123-128
Open this publication in new window or tab >>Ti3AlC2 coatings deposited by liquid plasma spraying
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2016 (English)In: Surface & Coatings Technology, ISSN 0257-8972, E-ISSN 1879-3347, Vol. 299, p. 123-128Article in journal (Refereed) Published
Abstract [en]

Ti3AlC2 tends to partially decompose into TiC phase during deposition by traditional thermal spray techniques, preventing their use in surface anti-corrosion applications. Here, Ti3AlC2 coatings were synthesized using liquid plasma spraying (LPS). Although the average temperature of particles measured in LPS was higher than 2200 K, enough to decompose Ti3AlC2 phase, the resulting sprayed Ti3AlC2 particles were intact. This is probably due to formation of a protective oxide on the surface in the high-temperature steam. The phase purity of Ti3AlC2 coating was high when using water as solvent, but low with a solvent of a mixture of water and alcohol. Different pH values of the solutions influence the phase purity of Ti3AlC2 coatings. The alkaline solutions show detrimental effect on the conservation of Ti3AlC2 phase. The mechanism of improved structural integrity of Ti3AlC2 phase at high temperature through LPS was revealed by microstructural and compositional analysis. (C) 2016 Elsevier B.V. All rights reserved.

Place, publisher, year, edition, pages
ELSEVIER SCIENCE SA, 2016
Keywords
Liquid plasma spraying; Ti3AlC2; Decomposition
National Category
Manufacturing, Surface and Joining Technology
Identifiers
urn:nbn:se:liu:diva-130257 (URN)10.1016/j.surfcoat.2016.04.076 (DOI)000378664900016 ()
Note

Funding Agencies|National Natural Science Foundation of China [91226202, 91426304]; Chinese Academy of Sciences [XDA 02040105, XDA03010305]; Ministry of Science and Technology of China [2015 ZX06004-001]; Swedish Foundation for Strategic Research (SSF); Synergy Grant FUNCASE

Available from: 2016-08-01 Created: 2016-07-28 Last updated: 2017-11-28
Eklund, P., Kerdsongpanya, S. & Alling, B. (2016). Transition-metal-nitride-based thin films as novel energy harvesting materials. Journal of Materials Chemistry C, 4(18), 3905-3914
Open this publication in new window or tab >>Transition-metal-nitride-based thin films as novel energy harvesting materials
2016 (English)In: Journal of Materials Chemistry C, ISSN 2050-7526, E-ISSN 2050-7534, Vol. 4, no 18, p. 3905-3914Article in journal (Refereed) Published
Abstract [en]

The last few years have seen a rise in the interest in early transition-metal and rare-earth nitrides, primarily based on ScN and CrN, for energy harvesting by thermoelectricity and piezoelectricity. This is because of a number of important advances, among those the discoveries of exceptionally high piezoelectric coupling coefficient in (Sc,Al)N alloys and of high thermoelectric power factors of ScN-based and CrN-based thin films. These materials also constitute well-defined model systems for investigating thermodynamics of mixing for alloying and nanostructural design for optimization of phase stability and band structure. These features have implications for and can be used for tailoring of thermoelectric and piezoelectric properties. In this highlight article, we review the ScN-and CrN-based transition-metal nitrides for thermoelectrics, and drawing parallels with piezoelectricity. We further discuss these materials as a models systems for general strategies for tailoring of thermoelectric properties by integrated theoretical-experimental approaches.

Place, publisher, year, edition, pages
ROYAL SOC CHEMISTRY, 2016
National Category
Physical Sciences
Identifiers
urn:nbn:se:liu:diva-128981 (URN)10.1039/c5tc03891j (DOI)000375694900003 ()
Note

Funding Agencies|European Research Council under the European Communitys Seventh Framework Programme/ERC [335383]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009 00971]; Swedish Foundation for Strategic Research (SSF) through the Future Research Leaders 5 program; Swedish Research Council (VR) [621-2012-4430, 621-2011-4417, 330-2014-6336]

Available from: 2016-06-09 Created: 2016-06-07 Last updated: 2017-11-30
Halim, J., Cook, K. M., Naguib, M., Eklund, P., Gogotsi, Y., Rosén, J. & Barsoum, M. (2016). X-ray photoelectron spectroscopy of select multi-layered transition metal carbides (MXenes). Applied Surface Science, 362, 406-417
Open this publication in new window or tab >>X-ray photoelectron spectroscopy of select multi-layered transition metal carbides (MXenes)
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2016 (English)In: Applied Surface Science, ISSN 0169-4332, E-ISSN 1873-5584, Vol. 362, p. 406-417Article in journal (Refereed) Published
Abstract [en]

In this work, a detailed high resolution X-ray photoelectron spectroscopy (XPS) analysis is presented for select MXenes a recently discovered family of two-dimensional (2D) carbides and carbonitrides. Given their 2D nature, understanding their surface chemistry is paramount. Herein we identify and quantify the surface groups present before, and after, sputter-cleaning as well as freshly prepared vs. aged multi layered cold pressed discs. The nominal compositions of the MXenes studied here are Ti-3 C2Tx,Ti3CNTx, Nb2CTx and Nb4C3Tx where T represents surface groups that this work attempts to quantify. In all the cases, the presence of three surface terminations, O, OH and F, in addition to OH-terminations relatively strongly bonded to H2O molecules, was confirmed. From XPS peak fits, it was possible to establish the average sum of the negative charges of the terminations for the aforementioned MXenes. Based on this work, it is now possible to quantify the nature of the surface terminations. This information can, in turn, be used to better design and tailor these novel 2D materials for various applications. Published by Elsevier B.V.

Place, publisher, year, edition, pages
ELSEVIER SCIENCE BV, 2016
Keywords
MXene; XPS; Metal carbides
National Category
Manufacturing, Surface and Joining Technology Other Chemistry Topics Physical Chemistry
Identifiers
urn:nbn:se:liu:diva-125310 (URN)10.1016/j.apsusc.2015.11.089 (DOI)000368657900056 ()
Note

Funding Agencies|Swedish Research Council (VR) [642-2013-8020]; European Research Council under the European Communities/ERC [258509]; KAW Fellowship program; Swedish Foundation for Strategic Research (SSF) through the synergy grant FUNCASE; Future Research Leaders 5 program; Laboratory Directed Research and Development Program of Oak Ridge National Laboratory

Available from: 2016-02-24 Created: 2016-02-19 Last updated: 2017-11-30
Fashandi, H., Ivády, V., Eklund, P., Lloyd Spetz, A., Katsnelson, M. I. & Abrikosov, I. A. (2015). Dirac points with giant spin-orbit splitting in the electronic structure of two-dimensional transition-metal carbides. Physical Review B. Condensed Matter and Materials Physics, 92(15)
Open this publication in new window or tab >>Dirac points with giant spin-orbit splitting in the electronic structure of two-dimensional transition-metal carbides
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2015 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 92, no 15Article in journal (Refereed) Published
Abstract [en]

We investigated the structural and electrical properties of 2D MXene sheets by means of firstprinciples density functional theory (DFT) calculations. To describe the Kohn-Sham states, plane wave basis set and projector augmented wave method (PAW) were used as implemented in the Vienna ab initio Simulation Package (VASP). We applied PBE parameterization of the generalized gradient approximation of the exchange and correlation energy functional to account for many-body effects of the interacting electron system. Convergent sampling of the Brillouin-zone was achieved by a Γ-centered 15×15×1 grid. In order to model a single sheet of MXene we ensured at least 30 Å vacuum between the periodically repeated sheets. For the structural optimization 1×10−3 eV/Å force criteria was used. The relativistic spin-orbit coupling effects were also included in our simulations regarding band structure and density of states.

Keywords
Cone-point, MAX phase, MXene, Dirac fermion, Spin-orbit coupling
National Category
Physical Sciences
Identifiers
urn:nbn:se:liu:diva-113761 (URN)10.1103/PhysRevB.92.155142 (DOI)000363512700002 ()
Available from: 2015-05-01 Created: 2015-01-30 Last updated: 2017-12-05Bibliographically approved
Anasori, B., Dahlqvist, M., Halim, J., Ju Moon, E., Lu, J., Hosler, B. C., . . . Barsoum, M. W. (2015). Experimental and theoretical characterization of ordered MAX phases Mo2TiAlC2 and Mo2Ti2AlC3. Journal of Applied Physics, 118(9), 094304
Open this publication in new window or tab >>Experimental and theoretical characterization of ordered MAX phases Mo2TiAlC2 and Mo2Ti2AlC3
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2015 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 118, no 9, p. 094304-Article in journal (Refereed) Published
Abstract [en]

Herein, we report on the phase stabilities and crystal structures of two newly discovered ordered, quaternary MAX phases-Mo2TiAlC2 and Mo2Ti2AlC3-synthesized by mixing and heating different elemental powder mixtures of mMo:(3-m) Ti:1.1Al:2C with 1.5 less than= m less than= 2.2 and 2Mo: 2Ti:1.1Al:2.7C to 1600 degrees C for 4 h under Ar flow. In general, for m greater than= 2 an ordered 312 phase, (Mo2Ti) AlC2, was the majority phase; for mless than 2, an ordered 413 phase (Mo2Ti2)AlC3, was the major product. The actual chemistries determined from X-ray photoelectron spectroscopy (XPS) are Mo2TiAlC1.7 and Mo2Ti1.9Al0.9C2.5, respectively. High resolution scanning transmission microscopy, XPS and Rietveld analysis of powder X-ray diffraction confirmed the general ordered stacking sequence to be Mo-Ti-Mo-Al-Mo-Ti-Mo for Mo2TiAlC2 and Mo-Ti-Ti-Mo-Al-Mo-Ti-Ti-Mo for Mo2Ti2AlC3, with the carbon atoms occupying the octahedral sites between the transition metal layers. Consistent with the experimental results, the theoretical calculations clearly show that M layer ordering is mostly driven by the high penalty paid in energy by having the Mo atoms surrounded by C in a face-centered configuration, i.e., in the center of the Mn+1Xn blocks. At 331 GPa and 367 GPa, respectively, the Youngs moduli of the ordered Mo2TiAlC2 and Mo2Ti2AlC3 are predicted to be higher than those calculated for their ternary end members. Like most other MAX phases, because of the high density of states at the Fermi level, the resistivity measurement over 300 to 10K for both phases showed metallic behavior. (C) 2015 AIP Publishing LLC.

Place, publisher, year, edition, pages
AMER INST PHYSICS, 2015
National Category
Physical Sciences
Identifiers
urn:nbn:se:liu:diva-121746 (URN)10.1063/1.4929640 (DOI)000360926500020 ()
Note

Funding Agencies|U.S. Army Research Office [W911NF-12-1-0132, W911NF-11-1-0283]; Swedish Research Council [621-2011-4420, 642-2013-8020, 621-2014-4890]; Swedish Foundation for Strategic Research through the Synergy Grant FUNCASE Functional Carbides for Advanced Surface Engineering; Future Research Leaders 5 Program; ERC [258509]; Knut and Alice Wallenberg Foundation

Available from: 2015-10-07 Created: 2015-10-05 Last updated: 2017-12-01
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ORCID iD: ORCID iD iconorcid.org/0000-0003-1785-0864

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