Molybdenum and Niobium Sulphides

Jellinek, F.; Bräuer, G.; Müller, Horst

doi:10.1038/185376a0

Cited by 263 publications

(119 citation statements)

References 3 publications

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“…10,[17][18][19] We note that the lattice constants a and c of the three structures are all slightly underestimated in our LDA calculations. But the calculated c/a values are all in good agreement with experiments.…”

Section: Resultsmentioning

confidence: 87%

Novel high pressure structures and superconductivity of niobium disulfide

Liu

Cai²,

Zhang

2014

Journal of Alloys and Compounds

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We have investigated the pressure-induced phase transition and superconducting properties of niobium disulfide (NbS2) based on the density functional theory. The structures of NbS2 at pressures from 0 to 200 GPa were predicted using the multi-algorithm collaborative (MAC) structure prediction technique. The previously known 1T -, 2H-, and 3R-NbS2 were successfully reproduced. In addition, many metastable structures which are potential to be synthesized were also discovered. Based on the enthalpy calculations, we found that at 26 GPa NbS2 transits from the doublehexagonal (2H) structure to the tetragonal I4/mmm structure with a 10.6% volume reduction. The calculated elastic constants and phonon dispersion curves of I4/mmm-NbS2 confirm its mechanical and dynamical stability at high pressure. More interestingly, the coordination number of Nb in I4/mmm structure is eight which is larger than that in the traditional metal dichalcogenides, indicating a new type of bondings of Nb and S atoms. In the new Nb-S bondings, one Nb atom and neighboring eight S atoms form a [NbS8] hexahedron unit. Furthermore, I4/mmm-NbS2 exhibits a higher superconducting critical temperature than 2H-NbS2, as is resulted from the stronger electron-phonon coupling coefficients.

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Section: Resultsmentioning

confidence: 87%

Novel high pressure structures and superconductivity of niobium disulfide

Liu

Cai²,

Zhang

2014

Journal of Alloys and Compounds

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“…As shown in Figure 2b, there are three known common MoS2 structures. The 2H and 3R structures both occur in nature, and have trigonal prismatic coordination [20]. The 3R type has rhombohedra symmetry with three S-Mo-S units.…”

Section: Crystal Structurementioning

confidence: 99%

Recent Advancement on the Optical Properties of Two-Dimensional Molybdenum Disulfide (MoS2) Thin Films

et al. 2015

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Abstract:The emergence of two-dimensional (2D) materials has led to tremendous interest in the study of graphene and a series of mono-and few-layered transition metal dichalcogenides (TMDCs). Among these TMDCs, the study of molybdenum disulfide (MoS2) has gained increasing attention due to its promising optical, electronic, and optoelectronic properties. Of particular interest is the indirect to direct band-gap transition from bulk and few-layered structures to mono-layered MoS2, respectively. In this review, the study of these properties is summarized. The use of Raman and Photoluminescence (PL) spectroscopy of MoS2 has become a reliable technique for differentiating the number of molecular layers in 2D MoS2.

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“…The AC layer with the generalized composition [MX 2 ] is found in a very diverse range of materials such as metal sulfides MS 2 (M = Ti, Mo, Nb, Ta), [21,22] metal selenides MSe 2 (M = Mo, Ta), [23] divalent halides MX 2 (M = Ca, Mg, Fe, Co, Ni, Cd), [24,25] metal hydroxides M(OH) 2 (M = Mg, Ni, Co), [26,27] birnessite-type oxides MO 2 (M = Mn), [28,29] lithium oxides LiMO 2 [30,31] and basic salts M(OH) 2-x A x (M = Ni, Co; x = 0.66-0.25; A = Cl, NO 3 ). [32][33][34] We therefore call the AC layer a 'structural synthon', the term "structural" is used to describe the extended nature of the AC layer, as opposed to the sub.-molecular synthon originally proposed by Corey [35] and the supramolecular synthon of Desiraju [36,37] which are entities of finite dimension.…”

Section: Structural Synthon Approach To Predicting the Polytypesmentioning

confidence: 99%

Structural Synthon Approach to Predict the Possible Polytypes of Layered Double Hydroxides

Radha

Kamath

2012

Zeitschrift anorg allge chemie

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Abstract. The complete universe of possible polytypes of layered double hydroxides (LDH) is predicted on the basis of symmetry arguments. A single [MX 2 ] (X = OH) layer, also defined as a structural synthon, belongs to the layer group P32/m1. These layers can be stacked in such a way as to conserve the unique 3-axis of the layer in the resultant crystal. The different stacking sequences that facilitate symmetry conservation, yield the different possible polytypes of rhombohedral and hexagonal symmetries. More polytypes can be envisaged by including stacking sequences that systematically destroy the princi-

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Molybdenum and Niobium Sulphides

Cited by 263 publications

References 3 publications

Novel high pressure structures and superconductivity of niobium disulfide

Novel high pressure structures and superconductivity of niobium disulfide

Recent Advancement on the Optical Properties of Two-Dimensional Molybdenum Disulfide (MoS2) Thin Films

Structural Synthon Approach to Predict the Possible Polytypes of Layered Double Hydroxides

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