First-Principles Insight Into Au-Doped MoS2 for Sensing C2H6 and C2H4

Qian, Guochao; Peng, Qingjun; Zou, Dexu; Wang, Shan; Yan, Bing; Zhou, Qu

doi:10.3389/fmats.2020.00022

Cited by 26 publications

(11 citation statements)

References 39 publications

(38 reference statements)

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“…Consequently, in the cases of NO on Al-doped WS 2 , NO on P-doped WS 2 , and SO 2 on Al-doped WS 2 , the bandgap width of material had an evident change after the gas molecules were adsorbed. Previous studies have shown that a narrowed bandgap means lower kinetic stability, higher chemical activity, and a more natural electron transition from the valence band to the conduction band [31,32]. Thus, after gas adsorption, evident bandgap changes of doped materials made them possible to be sensitive substrates to detect the existence of gas molecules.…”

Section: Resultsmentioning

confidence: 99%

Sensing Behavior of Two Dimensional Al- and P-Doped WS2 Toward NO, NO2, and SO2: an Ab Initio Study

et al. 2020

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Two-dimensional transition metal dichalcogenides (2D TMDs), such as WS 2 , are considered to have the potential for high-performance gas sensors. It is a pity that the interaction between gases and pristine 2D WS 2 as the sensitive element is too weak so that the sensor response is difficult to detect. Herein, the sensing capabilities of Al-and Pdoped WS 2 to NO, NO 2 , and SO 2 were evaluated. Especially, we considered selectivity to target gases and dopant concentration. Molecular models of the adsorption systems were constructed, and density functional theory (DFT) was used to explore the adsorption behaviors of these gases from the perspective of binding energy, band structure, and density of states (DOS). The results suggested that doping atoms could increase the adsorption strength between gas molecules and substrate. Besides, the sensitivity of P-doped WS 2 to NO and NO 2 was hardly affected by CO 2 or H 2 O. The sensitivity of Al-doped WS 2 to NO 2 and SO 2 was also hard to be affected by CO 2 or H 2 O. For NO detection, the WS 2 with 7.4% dopant concentration had better sensitive properties than that with a 3.7% dopant concentration. While for SO 2 , the result was just the opposite. This work provided a comprehensive reference for choosing appropriate dopants (concentration) into 2D materials for sensing noxious gases.

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Section: Resultsmentioning

confidence: 99%

Sensing Behavior of Two Dimensional Al- and P-Doped WS2 Toward NO, NO2, and SO2: an Ab Initio Study

et al. 2020

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“…Au doped monolayer MoS 2 has high charge transfer and strong orbital hybridization ability. Doping Au atoms affect the electronic structure of MoS 2 monolayer, thus improving the adsorption capacity, so that the adsorption structure of C 2 H 6 and C 2 H 4 molecules on Au doped MoS 2 monolayer is relatively stable (Qian et al, 2020). In conclusion, although there are some reports on the surface activity of doped monolayer MoS 2 , the adsorption of formaldehyde on the surface of transition metal Zn doped MoS 2 has not been confirmed.…”

Section: Introductionmentioning

confidence: 82%

Formaldehyde Molecules Adsorption on Zn Doped Monolayer MoS2: A First-Principles Calculation

et al. 2021

Front. Chem.

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Based on the first principles of density functional theory, the adsorption behavior of H2CO on original monolayer MoS2 and Zn doped monolayer MoS2 was studied. The results show that the adsorption of H2CO on the original monolayer MoS2 is very weak, and the electronic structure of the substrate changes little after adsorption. A new kind of surface single cluster catalyst was formed after Zn doped monolayer MoS2, where the ZnMo3 small clusters made the surface have high selectivity. The adsorption behavior of H2CO on Zn doped monolayer MoS2 can be divided into two situations. When the H-end of H2CO molecule in the adsorption structure is downward, the adsorption energy is only 0.11 and 0.15 eV and the electronic structure of adsorbed substrate changes smaller. When the O-end of H2CO molecule is downward, the interaction between H2CO and the doped MoS2 is strong leading to the chemical adsorption with the adsorption energy of 0.80 and 0.98 eV. For the O-end-down structure, the adsorption obviously introduces new impurity states into the band gap or results in the redistribution of the original impurity states. All of these may lead to the change of the chemical properties of the doped MoS2 monolayer, which can be used to detect the adsorbed H2CO molecules. The results show that the introduction of appropriate dopant may be a feasible method to improve the performance of MoS2 gas sensor.

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“…In particular, the figure suggests that the decoration/doping of metal/hetroatom over the base materials will enhance the catalytic reaction for specific gases and form the charge accumulation depletion region to improve the sensing performances. Reproduced from multiple sources with permission from References [18,41,42,46,[80][81][82][83][84][85][86][87][88][89][90][91]. Copyright 2016 Elsevier [18], copyright 2019 Elsevier [41], copyright 2016 Elsevier [42], copyright 2020 ACS [46], copyright 2020 [80], copyright 2019 Elsevier [92], copyright 2006 ACS [82], copyright 2007 ACS [83], copyright 2013 Elsevier [84], copyright 2014 Elsevier [85], copyright 2016 Elsevier [86], copyright 2018 ACS [87], copyright 2015 Elsevier [88], copyright 2014 Elsevier [89], copyright 2013 Nature [90], and copyright 2012 ACS [91].…”

Section: Figurementioning

confidence: 99%

“…However, they proposed that the application of a perpendicular electric field promotes gas adsorption on the MoS 2 surface [99]. More recently, Qian et al [80] explored the effect of Au doping on 2D MoS 2 monolayer sheets for C 2 H 6 and C 2 H 4 molecule detection. After Au doping, enhancement in adsorption energies and charge transfer between detection molecules and MoS 2 monolayer was noted.…”

Section: Figurementioning

confidence: 99%

Chemical Gas Sensors: Recent Developments, Challenges, and the Potential of Machine Learning—A Review

Yaqoob

Younis

2021

Sensors

127

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Nowadays, there is increasing interest in fast, accurate, and highly sensitive smart gas sensors with excellent selectivity boosted by the high demand for environmental safety and healthcare applications. Significant research has been conducted to develop sensors based on novel highly sensitive and selective materials. Computational and experimental studies have been explored in order to identify the key factors in providing the maximum active location for gas molecule adsorption including bandgap tuning through nanostructures, metal/metal oxide catalytic reactions, and nano junction formations. However, there are still great challenges, specifically in terms of selectivity, which raises the need for combining interdisciplinary fields to build smarter and high-performance gas/chemical sensing devices. This review discusses current major gas sensing performance-enhancing methods, their advantages, and limitations, especially in terms of selectivity and long-term stability. The discussion then establishes a case for the use of smart machine learning techniques, which offer effective data processing approaches, for the development of highly selective smart gas sensors. We highlight the effectiveness of static, dynamic, and frequency domain feature extraction techniques. Additionally, cross-validation methods are also covered; in particular, the manipulation of the k-fold cross-validation is discussed to accurately train a model according to the available datasets. We summarize different chemresistive and FET gas sensors and highlight their shortcomings, and then propose the potential of machine learning as a possible and feasible option. The review concludes that machine learning can be very promising in terms of building the future generation of smart, sensitive, and selective sensors.

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First-Principles Insight Into Au-Doped MoS2 for Sensing C2H6 and C2H4

Abstract: First-Principles Insight Into Au-Doped MoS 2 for Sensing C 2 H 6 and C 2 H 4 .

Cited by 26 publications

References 39 publications

Sensing Behavior of Two Dimensional Al- and P-Doped WS2 Toward NO, NO2, and SO2: an Ab Initio Study

Sensing Behavior of Two Dimensional Al- and P-Doped WS2 Toward NO, NO2, and SO2: an Ab Initio Study

Formaldehyde Molecules Adsorption on Zn Doped Monolayer MoS2: A First-Principles Calculation

Chemical Gas Sensors: Recent Developments, Challenges, and the Potential of Machine Learning—A Review

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