Effect of Pressure and Temperature on Structural Stability of MoS<sub>2</sub>

Bandaru, Nirup; Kumar, Ravhi S.; Sneed, Daniel; Tschauner, Oliver; Baker, Jason; Antonio, Daniel; Luo, Sheng‐Nian; Hartmann, Thomas; Zhao, Yusheng; Venkat, Rama

doi:10.1021/jp410167k

Cited by 119 publications

(116 citation statements)

References 25 publications

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“…Our calculated lattice parameters are also in agreement with the experimental data of Bandaru et al in their X-ray diffraction experiments [30]. Also, in Figure 2, it can be seen that as the pressure increases from 0 to 25 GPa, the c/a ratio decreases by 8.08 %.…”

Section: Crystal Structure and Equation Of Statessupporting

confidence: 90%

First-Principles Study of Electronic and Elastic Properties of Hexagonal Layered Crystal MoS₂ Under Pressure

Yuan

Chen

Zhang

et al. 2015

Zeitschrift Für Naturforschung A

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The structural, electronic, and elastic properties of hexagonal layered crystal MoS 2 under pressure are investigated using first-principles calculations within the local density approximation (LDA). The calculated lattice parameters a 0 , c 0 , and cell volume V 0 of MoS 2 are in good agreement with the available experimental data. Our calculations show that MoS 2 is an indirect band gap semiconductor and there is a vanishing anisotropy in the rate of structural change at around 25 GPa, which is consistent with the experimental result. We also analyse the partial density of states (PDOS) of MoS 2 at 0 and 14 GPa, which indicate that the whole valence bands of MoS 2 are mainly composed by the Mo-4d and S-3s states at 0 GPa, while they are mainly composed by the Mo-4p, Mo-4d, and S-3p states at 14 GPa. The electronic charge density difference maps show the covalent characteristic of Mo-S, and the bonding properties of MoS 2 are investigated by using the Mulliken overlap population. In addition, the elastic constants C ij , bulk modulus B, shear modulus G, Young's modulus Y, the Debye temperature Θ D , and hardness H of MoS 2 are also obtained successfully. It is found that they all increase monotonically with the increasing pressure.

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Section: Crystal Structure and Equation Of Statessupporting

confidence: 90%

First-Principles Study of Electronic and Elastic Properties of Hexagonal Layered Crystal MoS₂ Under Pressure

Yuan

Chen

Zhang

et al. 2015

Zeitschrift Für Naturforschung A

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“…1(a)]. Our XRD data show no structural transition at pressures up to 25 GPa, which is consistent with the reported high pressure XRD results [3][4][5]. We performed Rietveld refinement to obtain detailed structural characteristics from the measured high quality XRD patterns [ Fig [3].…”

supporting

confidence: 86%

“…For example, the bulk MoS 2 , an indirect gap semiconductor, shows a pressure-induced metallization and structural phase transition from 2Hc to 2Ha [3][4][5]. When exfoliated to monolayer, the band gap evolves to a direct band gap [6][7][8].…”

mentioning

confidence: 99%

Structural characteristic correlated to the electronic band gap inMoS2

2016

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“…18 However, most of the optoelectrical prototypes involving 2D layered TMDs have been obtained via either mechanical exfoliation of 1L-TMDs from bulk crystal 2,11 or using CVD grown single flake. 19,20 To advance technology, establishing scalable processes to fabricate large groups of TMD based devices with homogeneous size and architecture is of utmost interest, not only form the scalability point of view, but also to ensure a low device to-device variability.…”

Section: -16mentioning

confidence: 99%

Large array fabrication of high performance monolayer MoS2 photodetectors

Yore

Smithe

Jha

et al. 2017

Applied Physics Letters

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have contributed equally to this work.Scalable fabrication of high quality photodetectors derived from synthetically grown monolayer transition metal dichalcogenides is highly desired and important for wide range of nanophotonics applications. We present here scalable fabrication of monolayer MoS 2 photodetectors on sapphire substrates through an efficient process, which includes growing large scale monolayer MoS 2 via chemical vapor deposition (CVD), and multi-step optical lithography for device patterning and high quality metal electrodes fabrication. In every measured device, we observed the following universal features: (i) negligible dark current (I dark 10f A); (ii) sharp peaks in photocurrent at ∼1.9eV and ∼2.1eV attributable to the optical transitions due to band edge excitons; (iii) a rapid onset of photocurrent above ∼2.5eV peaked at ∼2.9eV due to an excitonic absorption originating from the van Hove singularity of MoS 2 . We observe low ( 300%) device-to-device variation of photoresponsivity. Furthermore, we observe very fast rise time ∼0.5 ms, which is three orders of magnitude faster than other reported CVD grown 1L-MoS 2 based photodetectors. The combination of scalable device fabrication, ultra-high sensitivity and high speed offer a great potential for applications in photonics.Atomically thin monolayer two-dimensional (2D) transition-metal dichalcogenides (TMDs) are attractive materials for next-generation nanoscale optoelectronic applications and have gained tremendous interest in wide range of fields.1-4 TMDs demonstrate several extraordinary properties that make TMDs very attractive for optical, electrical and opto-electronic applications. First, 2D confinement, direct band-gap nature 5 , large surfaceto-volume ratio 6 , and weak screening of charge carriers enhance the light-matter interactions 5,7-10 in these materials that lead to extraordinarily high absorption. Second, strong light-matter interaction creates electron-hole (e-h) pairs and forms two-body bound states, known as excitons (a hydrogenic entity made of an e-h pair).

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Effect of Pressure and Temperature on Structural Stability of MoS₂

Cited by 119 publications

References 25 publications

First-Principles Study of Electronic and Elastic Properties of Hexagonal Layered Crystal MoS₂ Under Pressure

First-Principles Study of Electronic and Elastic Properties of Hexagonal Layered Crystal MoS₂ Under Pressure

Structural characteristic correlated to the electronic band gap inMoS2

Large array fabrication of high performance monolayer MoS2 photodetectors

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Effect of Pressure and Temperature on Structural Stability of MoS2

Cited by 119 publications

References 25 publications

First-Principles Study of Electronic and Elastic Properties of Hexagonal Layered Crystal MoS2 Under Pressure

First-Principles Study of Electronic and Elastic Properties of Hexagonal Layered Crystal MoS2 Under Pressure

Structural characteristic correlated to the electronic band gap inMoS2

Large array fabrication of high performance monolayer MoS2 photodetectors

Contact Info

Product

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Effect of Pressure and Temperature on Structural Stability of MoS₂

First-Principles Study of Electronic and Elastic Properties of Hexagonal Layered Crystal MoS₂ Under Pressure

First-Principles Study of Electronic and Elastic Properties of Hexagonal Layered Crystal MoS₂ Under Pressure