Crystal structure and electrical resistivity of MoS2-NbS2 alloys produced by self-propagating high-temperature synthesis

Kalikhman, V. L.; Golubnichaya, A. A.; Gladchenko, E. P.; Prokudina, V. K.; Shchepinova, L. P.

doi:10.1007/bf00795889

Cited by 9 publications

(4 citation statements)

References 1 publication

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“…10 However, it has been studied that the specic physical properties of LTMDs can be easily modied by low doping levels. [11][12][13] As far as we concerned, doping is one of effective ways to improve material performance in many research elds such as photocatalytic materials, 14 lithium-ion battery materials, 15 information materials, 16 magnetic materials, 17 etc. Over the past decades, a number of experimental and theoretical studies have been dedicated to modify LTMDs' properties through the doping method mainly due to the attractive results brought by the dopants.…”

Section: Introductionmentioning

confidence: 99%

First-principles calculations on structural, electronic properties of V-doped 2H-NbSe2

Chen

Tang

et al. 2014

RSC Adv.

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Doping strategy has been applied in lots of areas holding promising performance for many functions. Here, we systemically report the main trends in structural, electronic properties and chemical bonding for V doped into 2H-NbSe 2 in two types of doping by means of the first-principles PBE-GGA calculations. To investigate the stability of the doped system with changing concentration of V atoms, 2 Â 2 Â 1, 3 Â 3 Â 1 and 4 Â 4 Â 1 2H-NbSe 2 supercells have been taken into consideration. Results show that it is easier to be doped as the concentration of dopant V is lower and the substituted doping structure is more stable than that of the dopant embedded into the interlayer. In addition, it is found that the dopant V atom forms a covalent bond with the surrounding Se atoms in both of the two doping structures, which can explain the variations of the structural parameters after V atom is doped into 2H-NbSe 2 . Moreover, what leads to the variation of the electronic structures is that the asymmetric structure and the more energetic Se atoms firstly near the dopant V atom after V is doped into 2H-NbSe 2 in both of the two doping types. Our calculation results can provide good theoretical knowledge for the subsequent experiments.

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Section: Introductionmentioning

confidence: 99%

First-principles calculations on structural, electronic properties of V-doped 2H-NbSe2

Chen

Tang

et al. 2014

RSC Adv.

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“…According to electrical resistivity measurements, MoS 2 with 5 % of substitutional Nb atoms has an electrical resistivity level similar to that of graphite. 5 Likewise, the mixed Nb x Mo 1−x S 2 nanoparticles are reported to be metallic. 21…”

Section: Higher Dopant Concentration: Mos2-nbs2 Alloymentioning

confidence: 99%

“…4 However, it has been shown that the specific electronic properties of metal dichalcogenides can be easily modified by low doping levels. 5,6 During the past decades, a number of experimental and theoretical studies have been dedicated to these materials, mainly due to the wide prospects of their potential uses. The interest in this class of materials has been recently renewed through the synthesis of number of nanosized forms, such as fullerenes and nanotubes, based on d -metal disulphides.…”

Section: Introductionmentioning

confidence: 99%

“…1,4,17,18 The synthesis of mixed MoS 2 -NbS 2 with no miscibility gap has been reported 19 and for low level Nb-doping of MoS 2 particles, a semiconductor-metal transition has been observed. 5 The catalytic properties of Mo x Nb 1−x S 2 have been studied in hydrogenation and hydrodesulphurization reactions. In contrast with pure MoS 2 , the solid solution Mo x Nb 1−x S 2 (x = 0.4) has benn shown to be insensitive to H 2 S partial pressure, thus suggesting good capabilities for the conversion of high sulphur-loaded gas oils.…”

Section: Introductionmentioning

confidence: 99%

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Ab initio study of bilateral doping within the MoS2-NbS2 system

Ivanovskaya,

Zobelli,

Gloter

et al. 2008

Preprint

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We present a systematic study on the stability and the structural and electronic properties of mixed molybdenum-niobium disulphides. Using density functional theory we investigate bilateral doping with up to 25 % of MoS2 (NbS2) by Nb (Mo) atoms, focusing on the precise arrangement of dopants within the host lattices. We find that over the whole range of considered concentrations, Nb doping of MoS2 occurs through a substitutional mechanism. For Mo in NbS2 both interstitial and substitutional doping can co-exist, depending upon the particular synthesis conditions. The analysis of the structural and electronic modifications of the perfect bulk systems due to the doping is presented. We show that substitutional Nb atoms introduce electron holes to the MoS2, leading to a semiconductor-metal transition. On the other hand, the Mo doping of Nb2, does not alter the metallic behavior of the initial system. The results of the present study are compared with available experimental data on mixed MoS2-NbS2 (bulk and nanoparticles).

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Effect of niobium doping on the properties of molybdenum sulfides as cathode materials

Shin

Doer

Deshpandey

et al. 1988

Surface and Coatings Technology

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Crystal structure and electrical resistivity of MoS2-NbS2 alloys produced by self-propagating high-temperature synthesis

Cited by 9 publications

References 1 publication

First-principles calculations on structural, electronic properties of V-doped 2H-NbSe2

First-principles calculations on structural, electronic properties of V-doped 2H-NbSe2

Ab initio study of bilateral doping within the MoS2-NbS2 system

Effect of niobium doping on the properties of molybdenum sulfides as cathode materials

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