Inorganic molecule (O<sub>2</sub>, NO) adsorption on nitrogen- and phosphorus-doped MoS<sub>2</sub> monolayer using first principle calculations

Abbas, Hafiz Ghulam; Debela, Tekalign Terfa; Hussain, Sajjad; Hussain, Iftikhar

doi:10.1039/c8ra07638c

Cited by 25 publications

(8 citation statements)

References 54 publications

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“…et al modified MoS 2 with non-metallic atoms N and P, and tested the adsorption of O 2 and NO. They found that the adsorption effects of modified N-MoS 2 and P-MoS 2 were stronger than that of intrinsic MoS 2 [ 19 ]. Ga is a common semiconductor dopant, which is used as the dopant of nitrogen, arsenic, phosphorus, and other elements.…”

Section: Introductionmentioning

confidence: 99%

First-Principle Insight into Ga-Doped MoS2 for Sensing SO2, SOF2 and SO2F2

Hou

Peng

et al. 2021

Nanomaterials

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First-principle calculations were carried out to simulate the three decomposition gases (SO2, SOF2, and SO2F2) of sulfur hexafluoride (SF6) on Ga-doped MoS2 (Ga-MoS2) monolayer. Based on density functional theory (DFT), pure MoS2 and multiple gas molecules (SF6, SO2, SOF2, and SO2F2) were built and optimized to the most stable structure. Four types of Ga-doped positions were considered and it was found that Ga dopant preferred to be adsorbed by the top of Mo atom (TMo). For the best adsorption effect, two ways of SO2, SOF2, and SO2F2 to approach the doping model were compared and the most favorable mode was selected. The adsorption parameters of Ga-MoS2 and intrinsic MoS2 were calculated to analyze adsorption properties of Ga-MoS2 towards three gases. These analyses suggested that Ga-MoS2 could be a good gas-sensing material for SO2 and SO2F2, while it was not suitable for SOF2 sensing due to its weak adsorption. This work provides a theoretical basis for the development of Ga-MoS2 materials with the hope that it can be used as a good gas-sensing material for electrical equipment.

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Section: Introductionmentioning

confidence: 99%

First-Principle Insight into Ga-Doped MoS2 for Sensing SO2, SOF2 and SO2F2

Hou

Peng

et al. 2021

Nanomaterials

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“…Mouri et al achieves the tunable photoluminescence (PL) of 1L MoS 2 by adding some organic impurities . Furthermore, some researchers predict the possible doping paradigms of MoS 2 and study the properties of these extrinsic MoS 2 theoretically. − Doping engineering could extremely extend the application fields of 2D MoS 2 via renormalizing electronic structures, adjusting conduction types, and optimizing physicochemical properties . Compared with the nonintrinsic 2D MoS 2 obtained by electrostatic doping and contact engineering, 2D-doped MoS 2 directly synthesized by chemical doping processes should have excellent thermal and chemical stability.…”

Section: Introductionmentioning

confidence: 99%

2D Niobium-Doped MoS₂: Tuning the Exciton Transitions and Potential Applications

Song

Fang

Guo

et al. 2021

ACS Appl. Electron. Mater.

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Two-dimensional (2D) MoS 2 has been intensively investigated for its use in the fields of microelectronics, nanoelectronics, and optoelectronics. However, intrinsic 2D MoS 2 is usually used as the n-type semiconductor due to the unintentional sulfur vacancies and surface gas adsorption. The synthesis and characterization of the 2D MoS 2 semiconductor of ptype is crucial for the development of relevant p−n junction devices, as well as the practical applications of 2D MoS 2 in the next-generation CMOS integrated circuit. Here, we synthesize high-quality, wafer-scale, 2D p-type MoS 2 (Mo 1−x Nb x S 2 ) with various niobium (Nb) mole fractions from 0 to 7.6% by a creative two-step method. The dielectric functions of 2D Mo 1−x Nb x S 2 are accurately determined by spectroscopic ellipsometry. We find that the increasing fraction of Nb dopant in 2D MoS 2 can modulate and promote the combination of A and B exciton peaks of 2D MoS 2 . The direct causes of this impurity-tunable combination are interpreted as the joint influence of decreasing peak A and broadening peak B. We explain the broadening peak B as the multiple transitions from the impurity-induced valence bands to the conductive band minimum at K point of Brillouin zone by comparing and analyzing the simulated electronic structure of intrinsic and 2D Nb-doped MoS 2 . A p-type FET based on the 2D Nb-doped MoS 2 was fabricated for characterization, and its working performance is expected to be adjustable as a function of concentration of Nb dopant according to our theoretical research. Our study is informative for comprehending optical and electronic properties of extrinsic 2D transitional metal dichalcogenides, which is important and imperative for the development and optimization of corresponding photonics and optoelectronics devices.

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“…It is reported that Ni-MoS 2 shows strong adsorption to O 2 [24][25][26][27][28][29][30][31][32][33]. Ni-doped MoS 2 film sensors have been verified to be a suitable candidate to detect SO 2 , one typical decomposition product of SF 6 [34]. Some experimental results have shown that the Pt-TiO 2 /MoS 2 film sensor has a high gas-sensing response and excellent repeatability [35].…”

Section: Introductionmentioning

confidence: 99%

Platinum modified MoS ₂ monolayer for adsorption and gas sensing of SF ₆ decomposition products: a DFT study

et al. 2020

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In the long‐running of sulphur hexafluoride (SF6)‐insulated equipment, SF6 inevitably decomposes to various decomposition products under electric discharge, including SOF2 and SO2F2. In this work, single Pt modified molybdenum disulphide (Pt‐MoS2) monolayer, and double Pt modified molybdenum disulphide (Pt2‐MoS2) monolayer are proposed to analyse its adsorption and sensing properties to SOF2 and SO2F2 with single and double gas molecules adsorption based on density functional theory. The adsorption energy, density of states, and molecular orbit theory are employed to analyse the adsorption and sensing mechanism. It turns out that the Pt‐MoS2 and Pt2‐MoS2 present outstanding adsorption capacity to gas molecules. Specifically, double SOF2 adsorption on Pt2‐MoS2 shows the best adsorption performance, and the conductivity of the adsorption system changes the most in the adsorption process. Overall, both Pt‐MoS2 and Pt2‐MoS2 perform as an excellent gas sensor. This study provides a theoretical basis to develop Pt‐MoS2 and Pt2‐MoS2 based materials for SOF2 and SO2F2 detection in SF6‐insulated equipment.

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Inorganic molecule (O₂, NO) adsorption on nitrogen- and phosphorus-doped MoS₂ monolayer using first principle calculations

Abstract: We performed a systematic study of the adsorption behaviors of O2 and NO gas molecules on pristine MoS2, N-doped, and P-doped MoS2 monolayers via first principle calculations.

Cited by 25 publications

References 54 publications

First-Principle Insight into Ga-Doped MoS2 for Sensing SO2, SOF2 and SO2F2

First-Principle Insight into Ga-Doped MoS2 for Sensing SO2, SOF2 and SO2F2

2D Niobium-Doped MoS₂: Tuning the Exciton Transitions and Potential Applications

Platinum modified MoS ₂ monolayer for adsorption and gas sensing of SF ₆ decomposition products: a DFT study

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Inorganic molecule (O2, NO) adsorption on nitrogen- and phosphorus-doped MoS2 monolayer using first principle calculations

Abstract: We performed a systematic study of the adsorption behaviors of O2 and NO gas molecules on pristine MoS2, N-doped, and P-doped MoS2 monolayers via first principle calculations.

Cited by 25 publications

References 54 publications

First-Principle Insight into Ga-Doped MoS2 for Sensing SO2, SOF2 and SO2F2

First-Principle Insight into Ga-Doped MoS2 for Sensing SO2, SOF2 and SO2F2

2D Niobium-Doped MoS2: Tuning the Exciton Transitions and Potential Applications

Platinum modified MoS 2 monolayer for adsorption and gas sensing of SF 6 decomposition products: a DFT study

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Inorganic molecule (O₂, NO) adsorption on nitrogen- and phosphorus-doped MoS₂ monolayer using first principle calculations

2D Niobium-Doped MoS₂: Tuning the Exciton Transitions and Potential Applications

Platinum modified MoS ₂ monolayer for adsorption and gas sensing of SF ₆ decomposition products: a DFT study