Neutron diffraction investigation of ordered structures in the titanium-oxygen system

Kornilov, I.I.; Vavilova, V. V.; Fykin, L. E.; Ozerov, R. P.; Solowiev, S. P.; Smirnov, V. P.

doi:10.1007/bf03038386

Cited by 42 publications

(12 citation statements)

References 2 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In contrast, Ti is a transition metal with a high abundance in the earth’s crust and multifarious uses in modern-day technologies. It is worthwhile to note that the bulk Ti 2 O phase in a hexagonal lattice has been accessed in experiments since 1970, , motivating us to explore the existence of SL or few-layer Ti 2 O with atomic thickness. Addressing this issue would not only open the door to a new family of MXenes (i.e., metal-shrouded 2D transition-metal oxides) but also potentially enrich the physics of 2D materials.…”

mentioning

confidence: 99%

Single-Layer Dititanium Oxide Ti₂O MOene: Multifunctional Promises for Electride, Anode Materials, and Superconductor

Luo

Tang

Wang

et al. 2020

J. Phys. Chem. Lett.

View full text Add to dashboard Cite

Using the first-principles calculations, we report the existence of the single-layer (SL) dititanium oxide Ti2O (labeled as MOene) that constructs a novel family of MXene based on transition-metal oxides. This MOene material strongly contrasts the conventional ones consisting of transition-metal carbides and/or nitrides. SL Ti2O has high thermal and dynamical stabilities because of the strong Ti–O ionic bonding interactions. Moreover, this material is an intrinsic electride and exhibits extremely low diffusion barriers of ∼12.0 and 6.3 meV for Li and Na diffusion, respectively. When applied as anode materials in lithium-ion batteries and sodium-ion batteries, it possesses a high energy storage capacity (960.23 mAhg–1), surpassing the traditional MXenes-based anodes. The superb electrochemical performance stems from the existing anionic electron on Ti2O surface. Astonishingly, SL Ti2O is also determined to be a superconductor with a superconducting transition temperature (T c) of ∼9.8 K, which originates from the soft-mode of the first acoustic phonon branch and enhanced electron–phonon coupling in the low-frequency region. Furthermore, this soft-mode behaves much softer upon applying a compressive strain of 2%, leading to a higher T c of 11.9 K. Our finding broadens the family of MXenes and could facilitate more experimental efforts toward future nanodevices.

show abstract

mentioning

confidence: 99%

Single-Layer Dititanium Oxide Ti₂O MOene: Multifunctional Promises for Electride, Anode Materials, and Superconductor

Luo

Tang

Wang

et al. 2020

J. Phys. Chem. Lett.

View full text Add to dashboard Cite

show abstract

“…Fortu-nately, bulk Ti 2 O with hexagonal crystal have been established through neutron diffraction studies of the suboxides of titanium in 1970. 63 In recent, 1T-Ti 2 O particles with high conductivity have been prepared by a molten salt electrochemical synthesis process. 64 The metallic films of 1T-Ti 2 O have been successfully grown on commercial (0001)-oriented α-Al 2 O 3 single crystalline substrates.…”

Section: Resultsmentioning

confidence: 99%

Halogenation induced transition of superconductor-to-semiconductor in MXene-like MOene with direct band gap and long carrier lifetime

Luo¹,

xue²,

Zhang³

et al. 2022

Preprint

View full text Add to dashboard Cite

Traditional MXenes with intriguing mechanical and electronic properties, together with the fertilities of elemental compositions and chemical decorations have aroused much attentions. However, the semiconducting traits with direc band gap are extremetely rare among reported MXenes. Thus, broadening the family of MXene beyond carbides and nitrides with unique behaviors is still an extraordinary and fascinating field. By using the first-principles calculations, the most stable single-layer (SL) dititanium oxide Ti 2 O with edge-sharing trigonal prisms (labled as 1H-Ti 2 O) has been obtained with particle-swarm optimization methods. Similar to the SL 1T-Ti 2 O MOene proposed in our previous work, here, 1H-Ti 2 O monolayer is also an electride material that anionic electron existis on its surface, and an intrinsic Ising superconductor with transition temperature T c of ∼ 4.7 K. Moreover, the electronic properties of SL 1Hand 1T-Ti 2 O are strongly assocated with the functional groups. In particular, halogenated 1H-and 1T-Ti 2 O monolayers, namely, 1H-and 1T-Ti 2 OX 2 (X=F, Cl) are semiconductors with direct band gap of 0.58−1.18 eV, indicating their attractive performance in optoelectronic and photovoltaic fields. The absorption spectra indicate that SL 1H-and 1T-Ti 2 OX 2 have strong light harvest ability from ultraviolet to nearinfrared region, favoing their potential applications in solar cells and infrared detectors. Furthermore, via the ab initio nonadiabatic molecular dynamics, the carrier lifetimes of 1H-and 1T-Ti 2 OF 2 monolayer are evaluated to be 0.39 and 2.8 ns, respectively, which are comparable to that of MoS 2 monolayer (0.39 ns) and multilayer halide perovskites (0.65−1.04 ns). Here, the SL 1T-Ti 2 OF 2 with a larger band gap and a weaker nonradiative coupling exhibits a prolonged electron-hole recombination when compared with 1H-Ti 2 OF 2 monolayer. This finding further broadens the family of traditional MXenes to MOenes with multifunctional and adjustable properties, and would motivate more efforts in theories and experiments about MOenes family.

show abstract

“…Zr 3 O, which is important for slowing down hydrogen diffusion inside the bulk of the Zr alloy, 10 has also been identified at the oxide-metal interface in Zr alloys. 11,12 The closely related Ti-O system has six stable oxide phases: P31c-Ti 6 O, 13 P% 31c-Ti 3 O, 14 P% 3m1-Ti 2 O, 14 Fm% 3m-TiO, 15 R% 3c-Ti 2 O 3 15 and rutile P4 2 mnm-TiO 2 , 16 while the Hf-O system has only one known stable phase: monoclinic P2 1 /c-HfO 2 17 at 0 GPa. Can other compounds be stable in the Zr-O system?…”

Section: Introductionmentioning

confidence: 99%

Novel compounds in the Zr–O system, their crystal structures and mechanical properties

Zhang

Oganov

et al. 2015

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

With the motivation of exploring new high-strength ceramics, ab initio evolutionary simulations are performed to search for all the stable compounds in the Zr-O system. We have found that not only the traditional compound ZrO2, but also the ordered suboxides R3̅-Zr6O, R3̅c-Zr3O, P3̅1m-Zr2O and P6̅2m-ZrO are stable at zero pressure. The crystal structure of semimetallic P6̅2m-ZrO consists of Zr-graphene layers and can be described as an intercalated version of the ω-Zr structure. An interesting massive Dirac cone is found in the three-dimensional (3D) band structure of P6̅2m-ZrO at the Γ-point. The elastic properties, the hardness and the correlation between the mechanical properties of Zr-O compounds and the oxygen content have been systematically investigated. Surprisingly, the hardest zirconium oxide is not ZrO2, but ZrO. Both P6̅2m-ZrO and P3̅1m-Zr2O exhibit relatively high hardness values of 14 GPa and 10 GPa, respectively. The anisotropic Young's modulus E, torsion shear modulus Gt and linear compressibility β have been derived for P6̅2m-ZrO and P3̅1m-Zr2O. Further analyses of the density of states, the band structure and the crystal orbital Hamilton population indicate that the electronic structure of Zr-O compounds is directly related to their mechanical properties. The simultaneous occurrence of the 3D-framework of Zr-O and the strong Zr-Zr bonds in P6̅2m-ZrO explains its high hardness.

show abstract

Neutron diffraction investigation of ordered structures in the titanium-oxygen system

Cited by 42 publications

References 2 publications

Single-Layer Dititanium Oxide Ti₂O MOene: Multifunctional Promises for Electride, Anode Materials, and Superconductor

Single-Layer Dititanium Oxide Ti₂O MOene: Multifunctional Promises for Electride, Anode Materials, and Superconductor

Halogenation induced transition of superconductor-to-semiconductor in MXene-like MOene with direct band gap and long carrier lifetime

Novel compounds in the Zr–O system, their crystal structures and mechanical properties

Contact Info

Product

Resources

About

Neutron diffraction investigation of ordered structures in the titanium-oxygen system

Cited by 42 publications

References 2 publications

Single-Layer Dititanium Oxide Ti2O MOene: Multifunctional Promises for Electride, Anode Materials, and Superconductor

Single-Layer Dititanium Oxide Ti2O MOene: Multifunctional Promises for Electride, Anode Materials, and Superconductor

Halogenation induced transition of superconductor-to-semiconductor in MXene-like MOene with direct band gap and long carrier lifetime

Novel compounds in the Zr–O system, their crystal structures and mechanical properties

Contact Info

Product

Resources

About

Single-Layer Dititanium Oxide Ti₂O MOene: Multifunctional Promises for Electride, Anode Materials, and Superconductor

Single-Layer Dititanium Oxide Ti₂O MOene: Multifunctional Promises for Electride, Anode Materials, and Superconductor