Transition metal decorated ZnO monolayer for CO and NO sensing: A DFT + U study with vdW correction

Lalmuanchhana,; Lalroliana, Bernard; Tiwari, Ramesh Chandra; Lalhriatzuala,; Madaka, Ramakrishna

doi:10.1016/j.apsusc.2022.154570

Cited by 9 publications

(4 citation statements)

References 61 publications

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“…Calculating the changes in the band gap values of each system, the changes in the electronic conductivity EC of the two doping systems after adsorption of the three gas molecules (CO, NO, and NO 2 ), respectively, can be approximated to derive the sensing response S . This is one of the conditions for determining whether it can be used as a resistive gas-sensitive sensing material . The energy band structures and band gap values of the three gases before and after the adsorption of each doped monolayer are shown in Figure S6.…”

Section: Resultsmentioning

confidence: 99%

Highly Sensitive Gas Sensor for Detection of Air Decomposition Pollutant (CO, NO_x): Popular Metal Oxide (ZnO, TiO₂)-Doped MoS₂ Surface

Wang,

Zeng,

Cao

et al. 2024

ACS Appl. Mater. Interfaces

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When partial discharges occur in air-insulated equipment, the air decomposes to produce a variety of contamination products, resulting in a reduction in the insulation performance of the insulated equipment. By monitoring the concentration of typical decomposition products (CO, NO, and NO 2 ) within the insulated equipment, potential insulation faults can be diagnosed. MoS 2 has shown promising applications as a gas-sensitive semiconductor material, and doping metal oxides can improve the gassensitive properties of the material. Therefore, in this work, MoS 2 has been doped using the popular metal oxides (ZnO, TiO 2 ) of the day, and its gassensitive properties to the typical decomposition products of air have been analyzed and compared using density functional theory (DFT) calculations. The stability of the doped system was investigated using molecular dynamics methods. The related adsorption mechanism was analyzed by adsorption configuration, energy band structure, density of states (DOS) analysis, total electron density (TED) analysis, and differential charge density (DCD) analysis. Finally, the practical application of related sensing performance is evaluated. The results show that the doping of metal oxide nanoparticles greatly improves the conductivity, gas sensitivity, and adsorption selectivity of MoS 2 monolayer to air decomposition products. The sensing response of ZnO−MoS 2 for CO at room temperature (25 °C) reaches 161.86 with a good recovery time (0.046 s). TiO 2 −MoS 2 sensing response to NO 2 reaches 3.5 × 10 6 at 25 °C with a good recovery time (0.108 s). This study theoretically solves the industrial challenge of recycling sensing materials and provides theoretical value for the application of resistive chemical sensors in air-insulated equipment.

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Section: Resultsmentioning

confidence: 99%

Highly Sensitive Gas Sensor for Detection of Air Decomposition Pollutant (CO, NO_x): Popular Metal Oxide (ZnO, TiO₂)-Doped MoS₂ Surface

Wang,

Zeng,

Cao

et al. 2024

ACS Appl. Mater. Interfaces

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“…The synergistic effect of MoSe 2 nanosheet and ZnO nanorods enhanced the response to ethanol gas. In addition, it has been reported that doped metal elements in ZnO can change the electronic behavior of ZnO and effectively enhance the NO gas sensitivity of ZnO-based sensors [ 20 , 21 ]. Bin Qiao et al studied the adsorption of NO molecules on an Al-doped ZnO monolayer based on first principles [ 22 ].…”

Section: Introductionmentioning

confidence: 99%

Ag-Doped MoSe2/ZnO Heterojunctions: A Highly Responsive Gas-Sensitive Material for Selective Detection of NO Based on DFT Study

He,

Liu,

Zhang

et al. 2023

Nanomaterials

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In this work, the adsorption and sensing behavior of Ag-doped MoSe2/ZnO heterojunctions for H2, CH4, CO2, NO, CO, and C2H4 have been studied based on density functional theory (DFT). In gas adsorption analysis, the adsorption energy, adsorption distance, transfer charge, total electron density, density of states (DOS), energy band structure, frontier molecular orbital, and work function (WF) of each gas has been calculated. Furthermore, the reusability and stability of the Ag-doped MoSe2/ZnO heterojunctions have also been studied. The results showed that Ag-doped MoSe2/ZnO heterojunctions have great potential to be a candidate of highly selective and responsive gas sensors for NO detection with excellent reusability and stability.

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“…A variety of nanomaterials have been experimentally confirmed to possess applications in the single molecule level [2]. The first success in creating one-atom thin material i.e., graphene (single layer graphite) [3], has drawn attention due to its numerous potential applications and resulted in the exploration of other similar two-dimensional materials in the last few decades [4,5]. Among graphene-like materials, single-layer structure counterpart of germanium and silicon, i.e., germanene and silicene, have attracted considerable attention and also raises a question of whether they could be fabricated to exhibit similar properties to those of graphene.…”

Section: Introductionmentioning

confidence: 99%

First principles insight of silicene-ZnS-silicene trilayer heterostructure

et al. 2023

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Using Density Functional Theory (DFT), 2D hexagonal silicene-ZnS-silicene trilayer heterostructure was studied with van der Waals correction as implemented in Grimme’s method. Small lattice mismatch of about 0.77% only between silicene and ZnS monolayer suggest ease in formation of sandwiched heterostructure. The negative value of total energy at 298 K from MD simulation confirms its ground state stability. Unlike monolayer silicene, our trilayer heterostructure exhibits a direct band gap of 0.63 eV in its equilibrium state. Calculated elastic moduli predict that Si-ZnS-Si has an enhanced ability to resist tensile and shear deformation than the pristine silicene and ZnS monolayer. Due to strong van der Waal’s interaction between the layers, Si-ZnS-Si has much lower thermal coefficient of linear expansion and therefore is more stable against any thermally induced deformation. When a transverse external electric field is applied, we observe direct-to-indirect band gap transition. On increasing the electric field further, the heterostructure remains indirect band gap semiconductor until it abruptly transforms to metallic nature at 1.0 V/Å. Theoretical prediction of heterostructure property presented in this work may provide valuable data for developing future nanoelectronic devices.

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Transition metal decorated ZnO monolayer for CO and NO sensing: A DFT + U study with vdW correction

Cited by 9 publications

References 61 publications

Highly Sensitive Gas Sensor for Detection of Air Decomposition Pollutant (CO, NO_x): Popular Metal Oxide (ZnO, TiO₂)-Doped MoS₂ Surface

Highly Sensitive Gas Sensor for Detection of Air Decomposition Pollutant (CO, NO_x): Popular Metal Oxide (ZnO, TiO₂)-Doped MoS₂ Surface

Ag-Doped MoSe2/ZnO Heterojunctions: A Highly Responsive Gas-Sensitive Material for Selective Detection of NO Based on DFT Study

First principles insight of silicene-ZnS-silicene trilayer heterostructure

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Transition metal decorated ZnO monolayer for CO and NO sensing: A DFT + U study with vdW correction

Cited by 9 publications

References 61 publications

Highly Sensitive Gas Sensor for Detection of Air Decomposition Pollutant (CO, NOx): Popular Metal Oxide (ZnO, TiO2)-Doped MoS2 Surface

Highly Sensitive Gas Sensor for Detection of Air Decomposition Pollutant (CO, NOx): Popular Metal Oxide (ZnO, TiO2)-Doped MoS2 Surface

Ag-Doped MoSe2/ZnO Heterojunctions: A Highly Responsive Gas-Sensitive Material for Selective Detection of NO Based on DFT Study

First principles insight of silicene-ZnS-silicene trilayer heterostructure

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Highly Sensitive Gas Sensor for Detection of Air Decomposition Pollutant (CO, NO_x): Popular Metal Oxide (ZnO, TiO₂)-Doped MoS₂ Surface

Highly Sensitive Gas Sensor for Detection of Air Decomposition Pollutant (CO, NO_x): Popular Metal Oxide (ZnO, TiO₂)-Doped MoS₂ Surface