Adsorption of NO2, NH3 on monolayer MoS2 doped with Al, Si, and P: A first-principles study

Luo, Hao; Cao, Yingbin; Zhou, Jing; Feng, Jumeng; Cao, Jiamu; Guo, Hai

doi:10.1016/j.cplett.2015.10.077

Cited by 142 publications

(52 citation statements)

References 31 publications

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“…and Luo et al have shown that it is energetically favorable for Al to occupy a Mo site. 71 , 72 On the other hand, extrapolating the DFT simulations by Zhao et al for Sc through Zn doping of the related MoSe 2 would suggest that Al could occupy an interstitial site. 73 It is not straightforward to determine the doping efficiency as it is not yet known how Al dopes with MoS 2 combined with the fact that Al can assume different dopant multiplicities (from Al 1+ up to the Al 3+ state).…”

Section: Results and Discussionmentioning

confidence: 99%

Atomic Layer Deposition of Al-Doped MoS₂: Synthesizing a p-type 2D Semiconductor with Tunable Carrier Density

Vandalon

Verheijen

Kessels

et al. 2020

ACS Appl. Nano Mater.

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Extrinsically doped two-dimensional (2D) semiconductors are essential for the fabrication of high-performance nanoelectronics among many other applications. Herein, we present a facile synthesis method for Al-doped MoS 2 via plasma-enhanced atomic layer deposition (ALD), resulting in a particularly sought-after p -type 2D material. Precise and accurate control over the carrier concentration was achieved over a wide range (10 17 up to 10 21 cm –3 ) while retaining good crystallinity, mobility, and stoichiometry. This ALD-based approach also affords excellent control over the doping profile, as demonstrated by a combined transmission electron microscopy and energy-dispersive X-ray spectroscopy study. Sharp transitions in the Al concentration were realized and both doped and undoped materials had the characteristic 2D-layered nature. The fine control over the doping concentration, combined with the conformality and uniformity, and subnanometer thickness control inherent to ALD should ensure compatibility with large-scale fabrication. This makes Al:MoS 2 ALD of interest not only for nanoelectronics but also for photovoltaics and transition-metal dichalcogenide-based catalysts.

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Section: Results and Discussionmentioning

confidence: 99%

Atomic Layer Deposition of Al-Doped MoS₂: Synthesizing a p-type 2D Semiconductor with Tunable Carrier Density

Vandalon

Verheijen

Kessels

et al. 2020

ACS Appl. Nano Mater.

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“…The representative examples are the defective and transition metal decorated 2D layered materials. For instance, CO and NO can be effectively captured in Au‐, Pt‐, Pd‐, or Ni‐doped MoS 2 as evidenced by the formation of chemical bonds between C/N and transition metals (Ma et al, ); NH 3 and NO 2 were captured by monolayer MoS 2 doped with Al, Si, and P (Luo et al, ); and CO, NO, and NO 2 strongly interacts with the defective graphene (Zhang et al, ). Due to the presence of strong chemical active surface, monolayers such as silicene, gemanene, and stanene can also act as the gas capture materials, especially for NO and NO 2 , the adsorption energy is large as 0.73 (NO) or 1.3 eV (NO 2 ) on silicene (Prasongkit et al, ), indicating the strong chemisorption.…”

Section: Two‐dimensional Materials For Gas Capturementioning

confidence: 99%

Gas sensing and capturing based on two‐dimensional layered materials: Overview from theoretical perspective

Tang

Kou

2018

WIREs Comput Mol Sci

123

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Toxic gas detection and capture are two important topics, which are highly related with human health and environments. Recently, theoretical simulations based on first‐principles calculations have suggested two‐dimensional (2D) materials to be as ideal candidates for gas sensing and capturing due to the large surface–volume ratio and reactive surface. Starting from graphene, which was firstly proposed for 2D gas sensing, the family currently has been extended to transition metal dichalcogenides, phosphorene, silicene, germanene, MXene, and so on. In this review, we give a comprehensive overview of recent progress in computational investigations of 2D gas sensing/capture materials. We then offer perspectives on possible directions for further fundamental exploration of gas sensor and caption based on 2D materials, which are expected to offer tremendous new opportunities for future research and development. This article is categorized under: Structure and Mechanism > Computational Materials Science

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“…Previous researches have shown that graphene is a candidate material which can be used for hydrogen sensing [16][17][18]. Meanwhile, scientists also found that monolayer MoS 2 has some adsorption capacity for toxic gas molecules [19][20][21]. When toxic gases adsorbed on monolayer MoS 2 , the electronic structure of the monolayer MoS 2 is changed, so the monolayer MoS 2 might be a candidate material for toxic gases sensing [22][23][24].…”

Section: Introductionmentioning

confidence: 99%

“…Based on the previous researches, the monolayer MoS 2 might also be a candidate material which can be used for hydrogen detection. Due to the introduction of impurity is a good strategy to improve the chemical activity of the monolayer MoS 2 [25][26][27], the adsorption of toxic gases on the monolayer MoS 2 is improved by doping [21]. However, whether doping can improve the hydrogen sensing performances of the monolayer MoS 2 has rarely been examined directly.…”

Section: Introductionmentioning

confidence: 99%

Effects of noble metal doping on hydrogen sensing performances of monolayer MoS₂

Zheng

Chen

Zhao

et al. 2019

Mater. Res. Express

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To develop a new kind of hydrogen sensor based on monolayer MoS 2 , we investigated effects of noble metal doping on hydrogen sensing performances of the monolayer MoS 2 by using the first principles calculation method. The Cu, Pd, and Pt doping decrease the adsorption energy of a hydrogen molecule on the monolayer MoS 2 , while Ag and Au doping have little effect on the adsorption energy. The adsorption energy change indicates that the Cu, Pd, and Pt doping strengthen the interaction between the hydrogen molecule and the monolayer MoS 2 . The density of states shows that the hybridization of H s, noble metals d, S p, and Mo d orbitals contributes to the adsorption of the hydrogen molecule on the noble metal doped monolayer MoS 2 . The changes in bader charge and charge density difference indicate that noble metal doping increases the charge transfer between the hydrogen molecule and the monolayer MoS 2 . All of the results demonstrate that noble metal doping can improve the hydrogen sensing performances of the monolayer MoS 2 , especially the Pd and Pt doping.

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Adsorption of NO2, NH3 on monolayer MoS2 doped with Al, Si, and P: A first-principles study

Cited by 142 publications

References 31 publications

Atomic Layer Deposition of Al-Doped MoS₂: Synthesizing a p-type 2D Semiconductor with Tunable Carrier Density

Atomic Layer Deposition of Al-Doped MoS₂: Synthesizing a p-type 2D Semiconductor with Tunable Carrier Density

Gas sensing and capturing based on two‐dimensional layered materials: Overview from theoretical perspective

Effects of noble metal doping on hydrogen sensing performances of monolayer MoS₂

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Adsorption of NO2, NH3 on monolayer MoS2 doped with Al, Si, and P: A first-principles study

Cited by 142 publications

References 31 publications

Atomic Layer Deposition of Al-Doped MoS2: Synthesizing a p-type 2D Semiconductor with Tunable Carrier Density

Atomic Layer Deposition of Al-Doped MoS2: Synthesizing a p-type 2D Semiconductor with Tunable Carrier Density

Gas sensing and capturing based on two‐dimensional layered materials: Overview from theoretical perspective

Effects of noble metal doping on hydrogen sensing performances of monolayer MoS2

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Atomic Layer Deposition of Al-Doped MoS₂: Synthesizing a p-type 2D Semiconductor with Tunable Carrier Density

Atomic Layer Deposition of Al-Doped MoS₂: Synthesizing a p-type 2D Semiconductor with Tunable Carrier Density

Effects of noble metal doping on hydrogen sensing performances of monolayer MoS₂