Hydrogen adsorption on and diffusion through MoS2 monolayer: First-principles study

Koh, Eugene Wai Keong; Chiu, Cheng Hsin; Lim, Yao Kun; Zhang, Yong‐Wei; Pan, Hui

doi:10.1016/j.ijhydene.2012.07.069

Cited by 105 publications

(47 citation statements)

References 42 publications

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“…Hydrogen has been shown to diffuse through 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 MoS2 monolayers under certain circumstances and Li intercalation is commonly used to exfoliate bulk MoS2. 28,29 Moreover, intercalation with various alkali and transition metals is being explored as a strategy for tuning and manipulating electronic, optical, and thermal properties of TMDCs. 30,31,32 On this basis, it is possible for small aliphatic hydrocarbons to intercalate between the sulfur atoms.…”

Section: Water Wettability and Surface Energymentioning

confidence: 99%

Understanding the Intrinsic Water Wettability of Molybdenum Disulfide (MoS₂)

Kozbial¹,

Gong²,

et al. 2015

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2D semiconductors allow for unique and ultrasensitive devices to be fabricated for applications ranging from clinical diagnosis instruments to low-energy light-emitting diodes (LEDs). Graphene has championed research in this field since it was first fabricated; however, its zero bandgap creates many challenges. Transition metal dichalcogenides (TMDCs), e.g., MoS2, have a direct bandgap which alleviates the challenge of creating a bandgap in graphene-based devices. Water wettability of MoS2 is critical to device fabrication/performance and MoS2 has been believed to be hydrophobic. Herein, we report that water contact angle (WCA) of freshly exfoliated MoS2 shows temporal evolution with an intrinsic WCA of 69.0 ± 3.8° that increases to 89.0 ± 3.1° after 1 day exposure to ambient air. ATR-FTIR and ellipsometry show that the fresh, intrinsically mildly hydrophilic MoS2 surface adsorbs hydrocarbons from ambient air and thus becomes hydrophobic.

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Section: Water Wettability and Surface Energymentioning

confidence: 99%

Understanding the Intrinsic Water Wettability of Molybdenum Disulfide (MoS₂)

Kozbial¹,

Gong²,

et al. 2015

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“…Furthermore, adatom adsorption and doping on ML MX 2 is especially achievable by virtue of their 2D surface nature. Both the naturally occurring and chemically or physically introduced point defects in MX 2 will extensively modulate the physical properties such as charge transport, magnetism, optical absorption, and absorbability [17][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33], thus control the applicability of the material. The crucial role of point defects has triggered many studies to investigate their behavior in ML MX 2 .…”

Section: Introductionmentioning

confidence: 99%

Strong spin-orbit splitting and magnetism of point defect states in monolayer WS2

Fang

Huis

2016

Phys. Rev. B

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The spin-orbit coupling (SOC) effect has been known to be profound in monolayer pristine transition metal dichalcogenides (TMDs). Here we show that point defects, which are omnipresent in the TMD membranes, exhibit even stronger SOC effects and change the physics of the host materials drastically. In this article we chose the representative monolayer WS 2 slabs from the TMD family together with seven typical types of point defects including monovacancies, interstitials, and antisites. We calculated the formation energies of these defects, and studied the effect of spin-orbit coupling (SOC) on the corresponding defect states. We found that the S monovacancy (V S ) and S interstitial (adatom) have the lowest formation energies. In the case of V S and both of the W S and W S2 antisites, the defect states exhibit strong splitting up to 296 meV when SOC is considered. Depending on the relative position of the defect state with respect to the conduction band minimum (CBM), the hybrid functional HSE will either increase the splitting by up to 60 meV (far from CBM), or decrease the splitting by up to 57 meV (close to CBM). Furthermore, we found that both the W S and W S2 antisites possess a magnetic moment of 2 μ B localized at the antisite W atom and the neighboring W atoms. The dependence of SOC on the orientation of the magnetic moment for the W S and W S2 antisites is discussed. All these findings provide insights in the defect behavior under SOC and point to possibilities for spintronics applications for TMDs.

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“…Small Li atoms are expected to penetrate into the interlayer space (presumably, through Svacancies in the surface layer, similarly to H atoms [26]) more readily than larger Na and K. Note that Li can be intercalated into bilayer graphene, without any pronounced distortion of the structure [27]. The DFT calculations of Young's modulus for Li-intercalated bilayer and trilayer graphene have shown that the intercalation increases the intrinsic stiffness.…”

Section: Introductionmentioning

confidence: 99%

Metallization and stiffness of the Li-intercalated MoS2 bilayer

Петрова

Yakovkin

Zeze

2015

Applied Surface Science

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Use policyThe full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-prot purposes provided that:• a full bibliographic reference is made to the original source • a link is made to the metadata record in DRO • the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders.Please consult the full DRO policy for further details. The band structures, DOS, and Fermi surfaces for the MoS 2 bilayer with adsorbed (a,c,e) and intercalated (b,d,f) Li (1×1) layer. Graphical Abstract (for review)To Reviewer #1:"1. The authors showed the frequencies of phonon modes at Gamma point. In Fig. 6 -We have to confess that the relationship of the phonon frequencies at Gamma with the topic of the paper is only marginal, and therefore have canceled Table 1, Fig. 6 and Fig. 7 (with the related text), as advised. To our view, as a result, the paper has become more focused. Of course, within LDA, one cannot achieve a "chemical accuracy" of the estimates of the interlayer interaction, but for the purposes of the present study of the role of Li intercalation, it is important to use the same approximation for both (pristine and Li-intercalated) systems, and here LDA is a good choice. It should be noted in this regard that, rigorously speaking, vdW description *Response to Reviewers is valid until wave functions of species do not overlap -otherwise, the exchange interaction must be considered instead. Li concentrations, the character of metallization for the adsorbed layer substantially differs from that of the MoS 2 -Li -MoS 2 layered system. In particular, for the adsorbed (1×1) Li monolayer, the increased density of the layer leads to the nonmetal-to-metal transition, which is evident from the appearance of the band crossing E F with an upward dispersion, pertinent to simple metals. It has been demonstrated that intercalated Li substantially increases the interlayer interaction in MoS 2 .Specifically, the estimated 0.12 eV energy of the interlayer interaction in the MoS 2 bilayer increases to 0.60 eV. This result is also consistent with results of earlier DFT calculations and available experimental results for alkali-intercalated graphene layers, which have demonstrated a substantial increase in the stiffness due to intercalation of alkalis.

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Hydrogen adsorption on and diffusion through MoS2 monolayer: First-principles study

Cited by 105 publications

References 42 publications

Understanding the Intrinsic Water Wettability of Molybdenum Disulfide (MoS₂)

Understanding the Intrinsic Water Wettability of Molybdenum Disulfide (MoS₂)

Strong spin-orbit splitting and magnetism of point defect states in monolayer WS2

Metallization and stiffness of the Li-intercalated MoS2 bilayer

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Hydrogen adsorption on and diffusion through MoS2 monolayer: First-principles study

Cited by 105 publications

References 42 publications

Understanding the Intrinsic Water Wettability of Molybdenum Disulfide (MoS2)

Understanding the Intrinsic Water Wettability of Molybdenum Disulfide (MoS2)

Strong spin-orbit splitting and magnetism of point defect states in monolayer WS2

Metallization and stiffness of the Li-intercalated MoS2 bilayer

Contact Info

Product

Resources

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Understanding the Intrinsic Water Wettability of Molybdenum Disulfide (MoS₂)

Understanding the Intrinsic Water Wettability of Molybdenum Disulfide (MoS₂)