Strain-engineered S-HfSe2 monolayer as a promising gas sensor for detecting NH3: A first-principles study

Yang, Huiru; Li, Junfeng; Shao, Ziyuan; Tan, Chunjian; Gao, Chenshan; Cui, Hongyuan; Tang, Xiaosheng; Liu, Yuanyuan; Chen, Xianping; Zhang, Guoqi

doi:10.1016/j.surfin.2022.102317

Cited by 7 publications

(6 citation statements)

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“…Herein, adsorption characteristics of the SnP 3 monolayer were investigated using the DMol 3 module based on DFT calculations [29,30]. The exchange correlation in the module configuration was described by the PBE (Perdew-Burke-Ernzerhof) functional in the GGA (generalized gradient approximation) [31,32].…”

Section: Computational Detailsmentioning

confidence: 99%

DFT Study of Zn-Modified SnP3: A H2S Gas Sensor with Superior Sensitivity, Selectivity, and Fast Recovery Time

Cui,

Gao,

Wang

et al. 2023

Nanomaterials

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The adsorption properties of Cu, Ag, Zn, and Cd-modified SnP3 monolayers for H2S have been studied using density functional theory (DFT). Based on phonon spectrum calculations, a structurally stable intrinsic SnP3 monolayer was obtained, based on which four metal-modified SnP3 monolayers were constructed, and the band gaps of the modified SnP3 monolayers were significantly reduced. The adsorption capacity of Cu, Zn-modified SnP3 was better than that of Ag, Cd-modified SnP3. The adsorption energies of Cu-modified SnP3 and Zn-modified SnP3 for H2S were −0.749 eV and −0.639 eV, respectively. In addition, Cu-modified SnP3 exhibited chemisorption for H2S, while Zn-modified SnP3 exhibited strong physisorption, indicating that it can be used as a sensor substrate. Co-adsorption studies showed that ambient gases such as N2, O2, and H2O had little effect on H2S. The band gap change rate of Zn-modified SnP3 after adsorption of H2S was as high as −28.52%. Recovery time studies based on Zn-modified SnP3 showed that the desorption time of H2S was 0.064 s at 298 K. Therefore, Zn-modified SnP3 can be used as a promising sensor substrate for H2S due to its good selectivity, sensitivity, and fast recovery time.

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Section: Computational Detailsmentioning

confidence: 99%

DFT Study of Zn-Modified SnP3: A H2S Gas Sensor with Superior Sensitivity, Selectivity, and Fast Recovery Time

Cui,

Gao,

Wang

et al. 2023

Nanomaterials

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“…The adsorption energy ( E ads ) of gases on Ag-doped MoSe 2 /ZnO heterojunctions are calculated as shown in Equation (2) [ 34 ]:

…”

Section: Computation Detailsmentioning

confidence: 99%

“…where E Ag-MoSe 2 /ZnO is the doping system's overall energy, and E MoSe 2 /ZnO and E Ag are, respectively, the energy of MoSe2/ZnO heterojunctions and single Ag atom. The adsorption energy (Eads) of gases on Ag-doped MoSe2/ZnO heterojunctions are calculated as shown in Equation ( 2) [34]:…”

Section: Establishment Of Mose 2 /Zno Heterojunctionsmentioning

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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“…Here, we have considered the 1T-HfSSe monolayer for gas sensing applications because its parent monolayers (HfS 2 and HfSe 2 ) have shown superior gas sensing properties [22][23][24][25]. The investigation of gas sensing properties of Janus HfSSe monolayer is important.…”

Section: Introductionmentioning

confidence: 99%

Janus HfSSe monolayer: a promising candidate for SO₂ and COCl₂ gas sensing

Kumar,

Chaurasiya

2024

Nanotechnology

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Janus monolayers based on transition metal dichalcogenides have garnered significant interest as potential materials for nano electronic device applications due to their exceptional physical and electronic properties. In this study, we investigate the stability of the Janus HfSSe monolayer using ab-initio molecular dynamics simulations and analyze the electronic properties in its pristine state. We then examine the impact of adsorbing toxic gas molecules (AsH3, CoCl2, NH3, NO2, and SO2) on the monolayer's structure and electronic properties, testing their adsorption on different active sites on top of hafnium, selenium, and sulfur. The sensitivity of the gas molecules is quantified in terms of their adsorption energy, with the highest and lowest energies being observed for SO2 (-0.278 eV) and NH3 (-0.108 eV), respectively. Additionally, we calculate other properties such as adsorption height, Bader charge, and charge difference density to determine the sensitivity and selectivity of the toxic gas molecules. Our findings suggest that the Janus HfSSe monolayer has the potential to function as SO2 and COCl2 gas sensor due to its high sensitivity and selectivity for these two gases.

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Strain-engineered S-HfSe2 monolayer as a promising gas sensor for detecting NH3: A first-principles study

Cited by 7 publications

References 50 publications

DFT Study of Zn-Modified SnP3: A H2S Gas Sensor with Superior Sensitivity, Selectivity, and Fast Recovery Time

DFT Study of Zn-Modified SnP3: A H2S Gas Sensor with Superior Sensitivity, Selectivity, and Fast Recovery Time

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

Janus HfSSe monolayer: a promising candidate for SO₂ and COCl₂ gas sensing

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Strain-engineered S-HfSe2 monolayer as a promising gas sensor for detecting NH3: A first-principles study

Cited by 7 publications

References 50 publications

DFT Study of Zn-Modified SnP3: A H2S Gas Sensor with Superior Sensitivity, Selectivity, and Fast Recovery Time

DFT Study of Zn-Modified SnP3: A H2S Gas Sensor with Superior Sensitivity, Selectivity, and Fast Recovery Time

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

Janus HfSSe monolayer: a promising candidate for SO2 and COCl2 gas sensing

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Janus HfSSe monolayer: a promising candidate for SO₂ and COCl₂ gas sensing