Adsorption and sensing performances of transition metal (Pd, Pt, Ag and Au) doped MoTe2 monolayer upon NO2: A DFT study

Liu, Yun; Shi, Ting; Liu, Tun

doi:10.1016/j.physleta.2020.127117

Cited by 61 publications

(24 citation statements)

References 52 publications

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“…New peaks appearing at −10.5 and −7.5 eV were mainly attributed to by N-2p and O-2p. It indicates that NO 2 can interact with MoSe 2 , and the result is consistent with the other research results . In Figure b, DOS nearly not changes after NH 3 adsorption, which signifies the interaction between NH 3 and MoSe 2 is extremely weak.…”

Section: Results and Discussionsupporting

confidence: 88%

Gas-Sensing Properties of Cu₂S–MoSe₂ Nanosheets to NO₂ and NH₃ Gases

2021

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Cu 2 S–MoSe 2 was selected as a gas-sensing material to detect NO 2 and NH 3 . Based on density functional theory calculations, the adsorption structures, density of states, molecular orbit, and recovery time were studied to analyze the gas-sensing mechanism of Cu 2 S–MoSe 2 to gases. Calculation results show that Cu 2 S clusters receive a stable doping structure on the MoSe 2 surface. Compared with intrinsic MoSe 2 , Cu 2 S–MoSe 2 shows more excellent adsorption performance to NO 2 and NH 3 due to the active feature of the Cu 2 S dopant. After NO 2 and NH 3 adsorption, the energy gap decreases, indicating an improvement of the conductivity, which is greatly significant for gas sensing. For double NH 3 adsorption, the conductivity of the entire system increases more than that of a double NO 2 adsorption system, signifying the sensitivity of Cu 2 S–MoSe 2 is greater for NH 3 than NO 2 . The results of theoretical recovery time show that Cu 2 S–MoSe 2 is sensitive for NH 3 detection at room temperature (298 K) and NO 2 detection at high temperature (400 K).

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Section: Results and Discussionsupporting

confidence: 88%

Gas-Sensing Properties of Cu₂S–MoSe₂ Nanosheets to NO₂ and NH₃ Gases

2021

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“… 41 In the research presented by Liu et al., the impurity level induced by the strong hybridization between the Te 5p and Au 5d orbitals crosses the Fermi level, making the Au-doped monolayer MoTe 2 system exhibit metallic behavior with 0 band gap. 42 …”

Section: Introductionmentioning

confidence: 99%

Electronic and Near-Infrared-II Optical Properties of I-Doped Monolayer MoTe₂: A First-Principles Study

Zhao

Liu

et al. 2022

ACS Omega

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Near-infrared-II (NIR-II, 1000–1700 nm) fluorescence imaging is widely used for in vivo biological imaging. With the unique electronic structures and capability of band-gap engineering, two-dimensional (2D) materials can be potential candidates for NIR-II imaging. Herein, a theoretical investigation of the electronic structure and optical properties of iodine (I)-doped monolayer MoTe 2 systems with different doping concentrations is carried out through simulations to explore their NIR optical properties. The results suggest that the emergence of impurity levels due to I doping effectively reduces the bandwidth of I-doped monolayer MoTe 2 systems, and the bandwidth decreases with the increase in the I doping concentration. Although the I and Mo atoms possess clear covalent-bonding features according to the charge density difference, impurity levels induced by the strong hybridization between the I 5p and Mo 4d orbitals cross the Fermi level, making the doped systems exhibit metallic behavior. In addition, with the increase in the I doping concentration, the energy required for electron transition from valence bands to impurity levels gradually decreases, which can be linked to the enhancement of the optical absorption in the red-shifted NIR-II region. Meanwhile, with a higher I doping concentration, the emission spectra, which are the product of the absorption spectra and quasi-Fermi distributions for electrons and holes, can be enhanced in the NIR-II window.

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“…First, the geometric structure and electronic properties of the TM-MoTe 2 monolayer were studied. Liu et al achieved geometric relaxation of TM modification on the pristine MoTe 2 monolayer through four possible positions [ 34 ]. After complete optimization, it can be seen that the TM atoms prefer to be trapped at the TH site (located above the center of the MoTe 2 hexagonal ring).…”

Section: Resultsmentioning

confidence: 99%

Gas-Sensing Property of TM-MoTe2 Monolayer towards SO2, SOF2, and HF Gases

et al. 2022

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Detecting the characteristic decomposition products (SO2, SOF2, and HF) of SF6 is an effective way to diagnose the electric discharge in SF6-insulated equipment. Based on first-principles calculations, Au, Ag, and Cu were chosen as the surface modification transition metal to improve the adsorption and gas-sensing properties of MoTe2 monolayer towards SO2, SOF2, and HF gases. The results show that Au, Ag, and Cu atoms tend to be trapped by TH sites on the MoTe2 monolayer, and the binding strength increases in the order of Ag < Au < Cu. In gas adsorption, the moderate adsorption energy provides the basis that the TM-MoTe2 monolayer can be used as gas-sensing material for SO2, SOF2, and HF. The conductivity of the adsorption system changes significantly. The conductivity decreases upon gases adsorption on TM-MoTe2 monolayer, except the conductivity of Ag-MoTe2 monolayer increases after interacting with SOF2 gas.

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Adsorption and sensing performances of transition metal (Pd, Pt, Ag and Au) doped MoTe2 monolayer upon NO2: A DFT study

Cited by 61 publications

References 52 publications

Gas-Sensing Properties of Cu₂S–MoSe₂ Nanosheets to NO₂ and NH₃ Gases

Gas-Sensing Properties of Cu₂S–MoSe₂ Nanosheets to NO₂ and NH₃ Gases

Electronic and Near-Infrared-II Optical Properties of I-Doped Monolayer MoTe₂: A First-Principles Study

Gas-Sensing Property of TM-MoTe2 Monolayer towards SO2, SOF2, and HF Gases

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Adsorption and sensing performances of transition metal (Pd, Pt, Ag and Au) doped MoTe2 monolayer upon NO2: A DFT study

Cited by 61 publications

References 52 publications

Gas-Sensing Properties of Cu2S–MoSe2 Nanosheets to NO2 and NH3 Gases

Gas-Sensing Properties of Cu2S–MoSe2 Nanosheets to NO2 and NH3 Gases

Electronic and Near-Infrared-II Optical Properties of I-Doped Monolayer MoTe2: A First-Principles Study

Gas-Sensing Property of TM-MoTe2 Monolayer towards SO2, SOF2, and HF Gases

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Gas-Sensing Properties of Cu₂S–MoSe₂ Nanosheets to NO₂ and NH₃ Gases

Gas-Sensing Properties of Cu₂S–MoSe₂ Nanosheets to NO₂ and NH₃ Gases

Electronic and Near-Infrared-II Optical Properties of I-Doped Monolayer MoTe₂: A First-Principles Study