On the Properties of Compounds with the ZrSe3 Type Structure.

Brattås, Leif; Kjekshus, Arne; Krogh-Moe, J.; Songstad, Jon; Pilotti, Åke

doi:10.3891/acta.chem.scand.26-3441

Cited by 140 publications

(98 citation statements)

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“…Our optimized values for a and b are 3.41 and 5.02Å, respectively, which are very close to the experimental bulk values (3.40 and 4.96Å) [38] and other theoretical results (3.39 and 4.98Å) [23]. In the present work, two types of ribbons are studied, with their ribbon axis along the a and b axes.…”

Section: Structural Properties and Edge Energeticssupporting

confidence: 68%

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TiS3nanoribbons: Width-independent band gap and strain-tunable electronic properties

et al. 2015

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The electronic properties, carrier mobility, and strain response of TiS 3 nanoribbons (TiS 3 NRs) are investigated by first-principles calculations. We found that the electronic properties of TiS 3 NRs strongly depend on the edge type (a or b). All a-TiS 3 NRs are metallic with a magnetic ground state, while b-TiS 3 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-TiS 3 NR with rough edges, where the ribbon width differs in different regions. The maximum carrier mobility of b-TiS 3 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-TiS 3 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-TiS 3 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-TiS 3 NRs remain unchanged, while the band gap of b-TiS 3 NRs is increased significantly. The robust metallic and ferromagnetic nature of a-TiS 3 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-TiS 3 NRs is of potential importance in many fields of nanoelectronics, such as field-effect devices, optoelectronic applications, and strain sensors.

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Section: Structural Properties and Edge Energeticssupporting

confidence: 68%

“…To further understand the reorganization of edge atoms we also calculate the edge stresses of different TiS 3 NRs using the method in Ref. [38]. 3 NRs because of their larger edge stress.…”

Section: Structural Properties and Edge Energeticsmentioning

confidence: 99%

TiS3nanoribbons: Width-independent band gap and strain-tunable electronic properties

et al. 2015

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“…TiS 3 and related MQ 3 chalcogenides crystallise in monoclinic space group P2 1 /m, forming structures in which chains of MQ 6 polyhedra propagate along the b-axis often resulting in profound anisotropic crystal growth. Such growth is often manifested in the microstructures of the trichalcogenides as elongated ribbons and needles of MQ 3 [11,29]. TEM studies showed that the TiS 3 ribbons shown in Figure 7 are micron size single crystals of nm scale thickness (Figure 10a), which yield well-defined diffraction patterns that can be matched to the monoclinic TiS 3 structure [12] (Figure 10b): the long axis of the ribbon is parallel to [010], and the thinnest direction is parallel to [001].…”

Section: Resultsmentioning

confidence: 99%

“…TiS 2 nanotubes have been investigated for both their hydrogen storage and lithium intercalation capabilities, for example [9,10]. By contrast, the chemistry and physical properties of titanium trisulfide, TiS 3 , are relatively unexplored since earlier work investigating crystal and electronic structure [11,12]. TiS 3 is reported as forming the monoclinic ZrSe 3 structure containing infinite chains of distorted trigonal Ti-S prisms aligned parallel to the monoclinic b axis and is semiconducting with a band gap of 0.9 eV.…”

Section: Introductionmentioning

confidence: 99%

Growth and characterisation of titanium sulphide nanostructures by surface-assisted vapour transport methods; from trisulphide ribbons to disulphide nanosheets

Denholme¹,

Dobson²,

Weaver³

et al. 2012

IJNT

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Surface Assisted Chemical Vapour Transport (SACVT) methods have beenemployed to grow nanostructures of titanium disulfide (TiS 2 ) and titanium trisulfide (TiS 3 ). SACVT reactions occur bewteen titanium and sulfur powders to form TiS x species transported in the vapour phase to grow nanometric flower-like structures on titaniumcoated silica substrates. The evolution of structure and composition has been followed by powder X-ray diffraction, electron microscopy and Raman spectroscopy. At 1:2 Ti:S ratios, the size and shape of the hexagonal 1T-TiS 2 titanium disulfide structures formed can be varied from flower-like growths with "petals" formed from nanosheets 10 nm thick to platelets microns across. Increasing the proportions of sulfur (Ti:S 1:4) enables TiS 3 flower-like structures composed of radiating nanoribbons to grow at elevated temperatures without decomposition to TiS 2 . TEM/SAED suggests that individual trisulfide ribbons grow along the [010] direction. Magnetic properties of the disulfide nanomaterials have been determined using SQUID magnetometry and Raman spectra for disulfides suggest that their crystal and electronic structures may be more complex than expected for bulk, stoichiometric, CdI 2 -structured TiS 2 .Keywords: Titanium, sulfur, synthesis, growth, vapour transport, electron microscopy , structure, Raman spectroscopy, magnetism

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“…These lattice parameters are comparable to the experimental bulk results a 1 = 4.958 Å, a 2 = 3.4006 Å, a 3 = 8.778 Å, and β = 97.32. 19,20 As shown in Figure 1b, the bond distances of Ti atom and two different surface S atoms (red or yellow S atoms) are 2.49 and 2.50 Å, respectively. At the same time, these two surface S atoms are two of the three base S atoms of the trigonal prisms.…”

Section: Pristine Single Layer Tismentioning

confidence: 99%

Vacancy Formation and Oxidation Characteristics of Single Layer TiS₃

et al. 2015

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The structural, electronic, and magnetic properties of pristine, defective, and oxidized monolayer TiS 3 are investigated using first-principles calculations in the framework of density functional theory. We found that a single layer of TiS 3 is a direct band gap semiconductor, and the bonding nature of the crystal is fundamentally different from other transition metal chalcogenides. The negatively charged surfaces of single layer TiS 3 makes this crystal a promising material for lubrication applications. The formation energies of possible vacancies, i.e. S, Ti, TiS, and double S, are investigated via total energy optimization calculations. We found that the formation of a single S vacancy was the most likely one among the considered vacancy types. While a single S vacancy results in a nonmagnetic, semiconducting character with an enhanced band gap, other vacancy types induce metallic behavior with spin polarization of 0.3−0.8 μ B . The reactivity of pristine and defective TiS 3 crystals against oxidation was investigated using conjugate gradient calculations where we considered the interaction with atomic O, O 2 , and O 3 . While O 2 has the lowest binding energy with 0.05−0.07 eV, O 3 forms strong bonds stable even at moderate temperatures. The strong interaction (3.9−4.0 eV) between atomic O and TiS 3 results in dissociative adsorption of some O-containing molecules. In addition, the presence of S-vacancies enhances the reactivity of the surface with atomic O, whereas it had a negative effect on the reactivity with O 2 and O 3 molecules.

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On the Properties of Compounds with the ZrSe3 Type Structure.

Cited by 140 publications

References 0 publications

TiS3nanoribbons: Width-independent band gap and strain-tunable electronic properties

TiS3nanoribbons: Width-independent band gap and strain-tunable electronic properties

Growth and characterisation of titanium sulphide nanostructures by surface-assisted vapour transport methods; from trisulphide ribbons to disulphide nanosheets

Vacancy Formation and Oxidation Characteristics of Single Layer TiS₃

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On the Properties of Compounds with the ZrSe3 Type Structure.

Cited by 140 publications

References 0 publications

TiS3nanoribbons: Width-independent band gap and strain-tunable electronic properties

TiS3nanoribbons: Width-independent band gap and strain-tunable electronic properties

Growth and characterisation of titanium sulphide nanostructures by surface-assisted vapour transport methods; from trisulphide ribbons to disulphide nanosheets

Vacancy Formation and Oxidation Characteristics of Single Layer TiS3

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Vacancy Formation and Oxidation Characteristics of Single Layer TiS₃