A comprehensive study on carrier mobility and artificial photosynthetic properties in group VI B transition metal dichalcogenide monolayers

Rawat, Ashima; Jena, Nityasagar; Dimple, Dimple; Sarkar, Abir De

doi:10.1039/c8ta01943f

Cited by 239 publications

(161 citation statements)

References 63 publications

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“…Figure 4 gives the carrier effective masses and room-temperature mobilities of strained monolayer MS 2 and BN-MS 2 heterostructures. For monolayer MS 2 , the electron and hole mobilities at room-temperature of monolayer MoS 2 and WS 2 are 77.17, 155.79 cm 2 V −1 s −1 , and 163.22, 651.56 cm 2 V −1 s −1 , respectively, and the effective electron and hole masses of monolayer MoS 2 and WS 2 are 0.48, 0.64 m 0 , and 0.30, 0.38 m 0 , respectively, which are in good agreement with previous reports 48,53 . These effective electron masses reduce because either compressive or tensile strains are added to monolayer MS 2 .…”

Section: Resultssupporting

confidence: 92%

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Unusual properties and potential applications of strain BN-MS2 (M = Mo, W) heterostructures

Su¹,

He²,

Zhang³

et al. 2019

Sci Rep

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Heterostructures receive intensive attentions due to their excellent intrinsic properties and wide applications. Here, we investigate the natural physical properties and performances of strain BN-MS 2 (M = Mo, W) heterostructure by density functional theory. Different to compressive monolayer MS 2 , corresponding BN-MS 2 heterostructures keep direct band-gap characters because effects of charge transfer on anti-bonding dz 2 orbitals are stronger than those of Poisson effect. Mexican-hat-like bands without magnetic moments are observed at strain BN-MS 2 heterostructures when the compression is enough. Consequently, electron mobilities of strain BN-MS 2 heterostructures are slightly reduced at first and then enlarged with increasing compressive strain. Note that, strain BN-MS 2 heterostructures reduce the band edges of MS 2 layers and extend their application in photocatalytic water splitting. But just the n-type and p-type Schottky barriers of devices with strain BN-MS 2 heterostructures are reduced and even vanished with the increasing tensile and compressive, respectively. Besides, electron mobilities of strain BN-MoS 2 and BN-WS 2 heterostructures can be enhanced to 1290 and 1926 cm 2 V −1 s −1 , respectively, with increasing tensile strain. Interestingly, the exciton binding energies of strain BN-MS 2 heterostructures exhibit oscillation variations, different to those of strain monolayer MS 2 .

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Section: Resultssupporting

confidence: 92%

“…1a,b), the geometric structures of isolated monolayer BN, MoS 2 , WS 2 were investigated and listed in Table 1. The lattice constants of isolated monolayer BN and MS 2 are in good agreement with previous studies 43–48 . BN-MS 2 heterostructures are constructed by stacking the BN and MS 2 monolayers on top of each other.…”

Section: Resultssupporting

confidence: 91%

Unusual properties and potential applications of strain BN-MS2 (M = Mo, W) heterostructures

Su¹,

He²,

Zhang³

et al. 2019

Sci Rep

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“…17 and Supplementary Table 8 ). These values are ~150% of those for the 2 H -WSe 2 monolayer 58 , 59 , indicating that α 2 -WSi 2 P 4 may have better electronic transport properties than the TMDs monolayers.…”

Section: Resultsmentioning

confidence: 87%

Intercalated architecture of MA2Z4 family layered van der Waals materials with emerging topological, magnetic and superconducting properties

et al. 2021

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The search for new two-dimensional monolayers with diverse electronic properties has attracted growing interest in recent years. Here, we present an approach to construct MA2Z4 monolayers with a septuple-atomic-layer structure, that is, intercalating a MoS2-type monolayer MZ2 into an InSe-type monolayer A2Z2. We illustrate this unique strategy by means of first-principles calculations, which not only reproduce the structures of MoSi2N4 and MnBi2Te4 that were already experimentally synthesized, but also predict 72 compounds that are thermodynamically and dynamically stable. Such an intercalated architecture significantly reconstructs the band structures of the constituents MZ2 and A2Z2, leading to diverse electronic properties for MA2Z4, which can be classified according to the total number of valence electrons. The systems with 32 and 34 valence electrons are mostly semiconductors. Whereas, those with 33 valence electrons can be nonmagnetic metals or ferromagnetic semiconductors. In particular, we find that, among the predicted compounds, (Ca,Sr)Ga2Te4 are topologically nontrivial by both the standard density functional theory and hybrid functional calculations. While VSi2P4 is a ferromagnetic semiconductor and TaSi2N4 is a type-I Ising superconductor. Moreover, WSi2P4 is a direct gap semiconductor with peculiar spin-valley properties, which are robust against interlayer interactions. Our study thus provides an effective way of designing septuple-atomic-layer MA2Z4 with unusual electronic properties to draw immediate experimental interest.

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“…[17,19,38,97] Photon transportation, heat, and mobility of charge carriers are significantly being confined in 2D planes causing electronic and optical properties are considerably changed. [17,98,99] Among all the matchless properties, their tunable bandgap is really complimentary that conveyed by strong PL and high excitonic binding energy, which makes them an exciting choice for a variety of optoelectronics including solar cells, LEDs, photodetectors, phototransistors, and photoelectric modulators. [19,38,43,100] Exemplify as, distinctive properties of MoS 2 comprising direct bandgap (1.8 eV, see Figure 3a), high charge mobility (≈700 cm 2 V −1 s −1 ), high current on/off ratio (≈10 7 -10 8 ), high optical absorption in visible range (≈10 7 m −1 ), and a giant rising of PL phenomenon from direct bandgap in case of a monolayer; consequently it is thoroughly researched for electronics and optoelectronics.…”

Section: Structural Chemistry Of Tmdcsmentioning

confidence: 99%

Advances in Liquid‐Phase and Intercalation Exfoliations of Transition Metal Dichalcogenides to Produce 2D Framework

Raza

Hassan

Ikram

et al. 2021

Adv Materials Inter

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(5 of 46)www.advmatinterfaces.de Figure 3. a) Electronic band structure of various 2D materials. Reproduced under the terms of the CC-BY 4.0 license. [95] Copyright 2016, The Authors, published by MDPI. b) Energy level diagrams of various TMDCs. Reproduced with permission. [19] Copyright 2017, Elsevier B.V. c) Archetypal coordination of TMDCs, octahedral coordination forms 1T structures, while triangular prismatic coordination establishes 2H/3R structures. Reproduced with permission. [82] Copyright 2019, Elsevier. d) Structural top view of various polytypes; in 2H, two layers per repeat, the unit shows trigonal prismatic coordination and in 1T, one layer per repeat unit formed octahedral coordination of TMDCs. Reproduced with permission. [89] Copyright 2012, Springer Nature. e) 3D illustration of typical MX 2 structure having chalcogen (yellow atom) and metal (gray atom). Reproduced with permission. [104] Copyright 2011, Springer Nature. f) Schematic demonstration of phonon active modes and their symmetries of bulks and monolayer in MX 2 structures. Reproduced under the terms of the CC-BY 3.0 license. [105]

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A comprehensive study on carrier mobility and artificial photosynthetic properties in group VI B transition metal dichalcogenide monolayers

Abstract: Artificial photosynthesis in group VI B transition metal dichalcogenide monolayers.

Cited by 239 publications

References 63 publications

Unusual properties and potential applications of strain BN-MS2 (M = Mo, W) heterostructures

Unusual properties and potential applications of strain BN-MS2 (M = Mo, W) heterostructures

Intercalated architecture of MA2Z4 family layered van der Waals materials with emerging topological, magnetic and superconducting properties

Advances in Liquid‐Phase and Intercalation Exfoliations of Transition Metal Dichalcogenides to Produce 2D Framework

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