Gas sensing properties of buckled bismuthene predicted by first-principles calculations

Pan, Wenfeng; Qi, N. D.; Zhao, Bin; Chang, Sheng; Ye, Shizhuo; Chen, Zhiquan

doi:10.1039/c9cp01174a

Cited by 47 publications

(14 citation statements)

References 58 publications

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“…The work function ( E vac : vacuum energy; E F : Fermi energy) is often used to evaluate the potential of a material as a gas sensor, see refs − , for example. We calculate for monolayer C 3 N (neither experimental nor theoretical values are reported for monolayer C 6 BN) a work function of 3.10 eV in agreement with ref .…”

Section: Results and Discussionmentioning

confidence: 99%

Gas Sensing Performance of Pristine and Monovacant C₆BN Monolayers Evaluated by Density Functional Theory and the Nonequilibrium Green’s Function Formalism

2020

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The application potential of pristine and monovacant C6BN for sensing gaseous pollutants (CO, CO2, NO, NO2, NH3, H2S, and SO2) is investigated using density functional theory with van der Waals dispersion correction. The adsorption sites and distances are determined. In addition to applying widely used theoretical approaches (adsorption energy, charge transfer, and work function) to evaluate gas sensing properties, the current–voltage characteristics are calculated before and after gas adsorption, using the nonequilibrium Green’s function formalism. The reliability of the approaches is analyzed. From a material point of view, we observe that all molecules under investigation physisorb on pristine C6BN. However, it turns out that pristine C6BN cannot be used for sensitive sensing, which we attribute to tiny charge transfers and band gap changes. On the other hand, we find that monovacancies in C6BN improve the adsorption energy and, in turn, enhance the sensitivity.

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Section: Results and Discussionmentioning

confidence: 99%

Gas Sensing Performance of Pristine and Monovacant C₆BN Monolayers Evaluated by Density Functional Theory and the Nonequilibrium Green’s Function Formalism

2020

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“…However, still, numerous 2D monolayer materials expose the low amount of adsorption strength between the surface and gas molecules. Therefore, in the quest for an apposite gas sensor, 2D SiBi has shown excellent binding strength that is found to be quite higher than earlier reported works on other 2D materials such as graphene, 27 1T-HfT 2 , 28 borophene, 29 penta-graphene, 30 MoS 2 , 20 penta-SiC 2 , 31 Ti 2 CO 2 , 32 antimonene, 33 phosphorene, 34 Sc 2 CO 2 , 35 Hf 2 CO 2 , 35 Zr 2 CO 2 , 35 GeS, 36 arsenene, 37 bismuthine, 38 SnSe, 39 MoS 2 /WS 2 , 40 MoSe 2 , 41 MoTe 2 , 41 CaS/ CaSe, 42 InN, 43 germanene, 44 etc.…”

Section: Introductionmentioning

confidence: 68%

First-Principles Calculations of SiBi Nanosheets as Sensors for Oxygen-Containing Gases

Kumar

Bano

Roy

2021

ACS Appl. Nano Mater.

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First-principles calculations are performed to investigate the approachable application of a two-dimensional SiBi nanosheet as an oxygen-containing gas (OCG) sensor material. Through detailed analysis of modifications in the electronic parameters, adsorption energies, work function, and charge transfer between the surface and gas molecules, the physisorption nature of CO2, SO2, and NO2 on the surface of SiBi nanosheets is observed via van der Waals force, while the chemisorption nature is noticed for O2. The maximum charge transfer (0.59 e) is found for NO2 gas, which strongly suggests a more sensible interaction of the NO2 molecule with the SiBi nanosheet, while quite a low charge transfer (−0.06 e) for the CO2 molecule is observed. Due to the charge transfer from the molecules to the surface, all the molecules except for CO2 preserve the electron donor nature. The charge transfers of these gas molecules adsorbed on the SiBi nanosheet are observed to be much larger compared to the same for other reported 2D materials, such as graphene, germanene, blue phosphorene, etc. The recovery time (τ) at room temperature (300 K) is observed to be very short for SO2 (1.67 ns) and CO2 (0.73 ps), which strongly suggests that the SiBi monolayer is a better ultra-fast reversible and multi-time reusable/recyclable molecular sensor for OCGs. The efficiency of the SiBi nanosheet in terms of significant current–voltage (I–V) response for superior OCG sensing is confirmed by the anisotropic transport characteristics using the nonequilibrium Green’s function (NEGF) approach. Therefore, the present investigation certainly provides insights into possible ways of further fundamental exploration of OCG molecule sensors based on 2D materials and its real-world applications.

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“…Based on these analyses, it may be concluded that these three molecules are all physisorbed on the diazine monolayer. To clarify the physisorption of molecules on the monolayer, we also investigated the electron localization function (ELF), which is an efficient method to understand the features of chemical bonding, the lone electron pairs (nonbonding electron pairs), and (non)covalent interactions between the molecules and the monolayer, − and the results of the analysis of the characteristics of chemical bonding for the molecule adsorption system are similar to those of the noncovalent interactions analysis. , The ELF function has values between 0 and 1, which represents delocalization and the perfect localization features of the covalent bonding or the lone electron pairs, respectively. The ELF plots for the adsorption of the considered three molecules are presented in Figure a–c.…”

Section: Resultsmentioning

confidence: 99%

Adsorption, Gas-Sensing, and Optical Properties of Molecules on a Diazine Monolayer: A First-Principles Study

et al. 2021

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Using first-principles calculations, the structural, electronic, and optical properties of CO 2 , CO, N 2 O, CH 4 , H 2 , N 2 , O 2 , NH 3 , acetone, and ethanol molecules adsorbed on a diazine monolayer were studied to develop the application potential of the diazine monolayer as a room-temperature gas sensor for detecting acetone, ethanol, and NH 3 . We found that these molecules are all physically adsorbed on the diazine monolayer with weak adsorption strength and charge transfer between the molecules and the monolayer, but the physisorption of only NH 3 , acetone, and ethanol remarkably modified the electronic properties of the diazine monolayer, especially for the obvious change in electric conductivity, showing that the diazine monolayer is highly sensitive to acetone, NH 3 , and ethanol. Further, the adsorption of NH 3 , acetone, and ethanol molecules remarkably modifies, in varying degrees, the optical properties of the diazine monolayer, such as work function, absorption coefficient, and the reflectivity, whereas adsorption of other molecules has infinitesimal influence. The different adsorption behaviors and influences of the electronic and optical properties of molecules on the monolayer show that the diazine monolayer has high selectivity to NH 3 , acetone, and ethanol. The recovery time of NH 3 , acetone, and ethanol molecules is, respectively, 1.2 μs, 7.7 μs, and 0.11 ms at 300 K. Thus, the diazine monolayer has a high application potential as a room-temperature acetone, ethanol, and NH 3 sensor with high performance (high selectivity and sensitivity, and rapid recovery time).

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Gas sensing properties of buckled bismuthene predicted by first-principles calculations

Abstract: An investigation of the transport and optical properties of buckled bismuthene with different adsorbed gas molecules.

Cited by 47 publications

References 58 publications

Gas Sensing Performance of Pristine and Monovacant C₆BN Monolayers Evaluated by Density Functional Theory and the Nonequilibrium Green’s Function Formalism

Gas Sensing Performance of Pristine and Monovacant C₆BN Monolayers Evaluated by Density Functional Theory and the Nonequilibrium Green’s Function Formalism

First-Principles Calculations of SiBi Nanosheets as Sensors for Oxygen-Containing Gases

Adsorption, Gas-Sensing, and Optical Properties of Molecules on a Diazine Monolayer: A First-Principles Study

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Gas sensing properties of buckled bismuthene predicted by first-principles calculations

Abstract: An investigation of the transport and optical properties of buckled bismuthene with different adsorbed gas molecules.

Cited by 47 publications

References 58 publications

Gas Sensing Performance of Pristine and Monovacant C6BN Monolayers Evaluated by Density Functional Theory and the Nonequilibrium Green’s Function Formalism

Gas Sensing Performance of Pristine and Monovacant C6BN Monolayers Evaluated by Density Functional Theory and the Nonequilibrium Green’s Function Formalism

First-Principles Calculations of SiBi Nanosheets as Sensors for Oxygen-Containing Gases

Adsorption, Gas-Sensing, and Optical Properties of Molecules on a Diazine Monolayer: A First-Principles Study

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Gas Sensing Performance of Pristine and Monovacant C₆BN Monolayers Evaluated by Density Functional Theory and the Nonequilibrium Green’s Function Formalism

Gas Sensing Performance of Pristine and Monovacant C₆BN Monolayers Evaluated by Density Functional Theory and the Nonequilibrium Green’s Function Formalism