Sensing applications of GeBi nanosheet for environmentally toxic/non-toxic gases: Insights from density functional theory calculations

Kumar, Vipin; Rajput, Kaptan; Roy, Debesh R.

doi:10.1016/j.apsusc.2022.154741

Cited by 8 publications

(3 citation statements)

References 91 publications

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“…Similar phenomena were also observed by Kumar et al, where the decrement in frequency is very high, about 22.95%, aer NO 2 was adsorbed on the GeBi nanosheet. 39 This demonstrates the robust interaction between NO 2 and Ag/Auarsenene, which corresponds with the highest E ads of −1.12 eV and −0.92 eV and the largest charge transfer (NO 2 gained 0.648e and 0.584e from underlying Ag/Au-arsenene, respectively). SO 2 gas is stretched from 1089/1275 cm −1 to about 1031/1228 cm −1 and 1038/1216 cm −1 aer adsorption on Ag and Au-arsenene, respectively.…”

Section: Vibrational Frequency Analysismentioning

confidence: 83%

Toxic gas sensing performance of arsenene functionalized by single atoms (Ag, Au): a DFT study

Wu,

Zhao,

Huang

et al. 2024

RSC Adv.

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Section: Vibrational Frequency Analysismentioning

confidence: 83%

Toxic gas sensing performance of arsenene functionalized by single atoms (Ag, Au): a DFT study

Wu,

Zhao,

Huang

et al. 2024

RSC Adv.

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“…A class of Janus GeSiBi 2 compounds composed of four subatomic layers stacked on top of each other were derived by whole row substitution of IV−V (Ge, Si, and P) elements. Similar to the hexagonal phase structure (P6m2) of group IV bimetallic monolayers, 31 each primitive cell GeSiBi 2 structure consists of a single Ge atom, Si atom, and two Bi atoms, which are bonded to each other and are arranged in an alternating sequence of Bi−Ge−Si-Bi, and the main and side views of the atomic structure model are displayed in Figure 1a. More crystal surface information is simulated to provide theoretical guidance for the experiments, and the scanning 32 To check the architectural stability of monolayer GeSiBi 2 , we calculated the cohesion energy (E coh ), using the following equation: 33…”

Section: Resultsmentioning

confidence: 99%

Ab Initio Prediction of Two-Dimensional GeSiBi₂ Monolayer as Potential Anode Materials for Sodium-Ion Batteries

Li,

Zhang,

Zhang

et al. 2024

ACS Appl. Mater. Interfaces

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The conceptualization and deployment of electrode materials for rechargeable sodium-ion batteries are key concerns for next-generation energy storage systems. In this contribution, the configuration stability of single-layer GeSiBi 2 is systematically discussed based on first-principles calculations, and its potential as an anode material is further investigated. It is demonstrated that the phonon spectrum confirms the dynamic stability and the adsorption energy identifies a strong interaction between Na atoms and the substrate material. The electronic bands indicative of inherent metallicity contribute to the enhancement of electronic conductivity after Na adsorption. The multilayer adsorption of Na provides a theoretical capacity of 361.7 mAh/ g, which is comparable to that of other representative two-dimensional anode materials. Moreover, the low diffusion barriers of 0.19 and 0.15 eV further guarantee the fast diffusion kinetics. These contributions signal that GeSiBi 2 can be a compatible candidate for sodium-ion batteries anodes.

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“…GeBi 单层对一氧化氮分子吸附的结果非常类似 [46 ] 。此外，一氧化氮与衬底献是决定气体分子吸附行为的重要因素 [51][52] ，而费米能级𝐸 ) 附近的电子占据状态对材料的电子性质有重要影响 [53] .研究表明 CO、H2S、NH3、NO2 和 SO2 气体分子在 o-BN 单层上的吸附均没有磁性特征，而 NO 吸附后态密度具有自旋极化，这与氧气吸附单蒽分子的情况类似 [54] .从图 7(a-c)中可以注意…”

Section: 恢复时间𝜏是气体传感器重要的性能指标恢复时间𝜏定义为传感器恢复unclassified

Theoretical study of adsorption properties and electrical transport performance of toxic gas molecules on novel orthorhombic BN monolayer semiconductor

Zhao,

Yao,

Zeng

2024

Acta Phys. Sin.

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The adsorption properties of toxic gases on the surface of low dimensional nanomaterials are hot topic and key issue for developing semiconductor sensors to detect toxic gas molecules. Recently, a novel orthorhombic BN monolayer has attracted extensive attentions from researchers. Using first principles calculations, we have investigated the adsorption properties of typical toxic gas molecules on the surface of two-dimensional (2D) orthorhombic BN monolayer adsorption, including CO, H2S, NH3, NO, NO2, and SO2 molecules. The calculated adsorption energies show that the adsorptions of the above six molecules on the BN monolayer are energy favorable exothermic processes. It is found that NO2 and NH3 molecules are chemisorption, while other systems are physical adsorption, and NO adsorbed system exhibits spin-polarized electronic band structure. The calculated density of states reveals that the adsorptions of NO and SO2 molecules have significant influences on the electronic structures near the Fermi level. Moreover, the adsorption of the NO2 molecule on the substrate exhibits remarkable variation on the work function, suggesting that the o-BN monolayer possesses excellent selectivity and sensitivity to detect NO2 molecule. In addition, we use first-principles combined with non-equilibrium Green's function to simulate electrical transport performance of the monolayered o-BN semiconductor based nanodevice with adsorption of typical toxic gas molecules. The I-Vb curve shows that the current through the nanodevice is 6500 nA for the NO2 molecule adsorbed system under 1 V bias voltage. The calculated results reveal that the adsorption of NO2 molecule on the o-BN monolayer can significantly enhances its electrical transport performance, and the o-BN monolayer possesses excellent sensitivity and selectivity for detecting the NO2 gas molecule. The work function and the charge transfer can be effectively manipulated by tensile strains, indicating its potential application in anisotropic electronics. Our results indicate that the o-BN monolayer has excellent adsorption performance to toxic gases, paving the way for its practical application in capturing toxic gas molecules as a gas sensor in future.

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Sensing applications of GeBi nanosheet for environmentally toxic/non-toxic gases: Insights from density functional theory calculations

Cited by 8 publications

References 91 publications

Toxic gas sensing performance of arsenene functionalized by single atoms (Ag, Au): a DFT study

Toxic gas sensing performance of arsenene functionalized by single atoms (Ag, Au): a DFT study

Ab Initio Prediction of Two-Dimensional GeSiBi₂ Monolayer as Potential Anode Materials for Sodium-Ion Batteries

Theoretical study of adsorption properties and electrical transport performance of toxic gas molecules on novel orthorhombic BN monolayer semiconductor

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Sensing applications of GeBi nanosheet for environmentally toxic/non-toxic gases: Insights from density functional theory calculations

Cited by 8 publications

References 91 publications

Toxic gas sensing performance of arsenene functionalized by single atoms (Ag, Au): a DFT study

Toxic gas sensing performance of arsenene functionalized by single atoms (Ag, Au): a DFT study

Ab Initio Prediction of Two-Dimensional GeSiBi2 Monolayer as Potential Anode Materials for Sodium-Ion Batteries

Theoretical study of adsorption properties and electrical transport performance of toxic gas molecules on novel orthorhombic BN monolayer semiconductor

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Ab Initio Prediction of Two-Dimensional GeSiBi₂ Monolayer as Potential Anode Materials for Sodium-Ion Batteries