Benzyl Chloride and Chlorobenzene Adsorption Studies on Bismuthene Nanosheet: A DFT Study

Maria, J. Princy; Nagarajan, V.; Chandiramouli, R.

doi:10.1007/s10904-019-01352-4

Cited by 15 publications

(3 citation statements)

References 71 publications

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“…Before going into the formaldehyde adsorption studies for δ-P, we have to ensure the geometric stability of δ-P with regard to formation energy. [19] Figure 1 shows the pictorial representation of the δ-P nanosheet. The formation energy of δ-P is calculated based on the below expression [20] ,…”

Section: Outcomes and Discussion δ -Phosphorene Structural Details Anmentioning

confidence: 99%

Computational Studies on the Interaction of Formaldehyde Vapor with δ‐Phosphorene Nanosheet: A DFT Insight

2020

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We investigated the electronic properties and the structural firmness of δ‐phosphorene nanosheet (δ‐P) based on density functional theory. δ‐P shows semiconductor nature with a band gap of 0.363 eV. We used δ‐P sheets to adsorb formaldehyde vapors. The adsorption energy infers the physisorption type of interaction between formaldehyde and δ‐P. The charge transfer analysis reveals that δ‐P acts as acceptor of electrons. The density of state spectrum and band structure maps shows the variation in the energy bandgap of δ‐P, which results from the adsorption of formaldehyde. Also, a noticeable variation in the electron densities has been observed due to formaldehyde interaction with δ‐P. Thus, the result shows that δ‐P sheets can be used as a base substrate for formaldehyde vapors.

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Section: Outcomes and Discussion δ -Phosphorene Structural Details Anmentioning

confidence: 99%

Computational Studies on the Interaction of Formaldehyde Vapor with δ‐Phosphorene Nanosheet: A DFT Insight

2020

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“…At the 6% under compressive strain, metallic character was observed while for tensile strain, same behavior was seen at 8%. The adsorption of the benzyl chloride and chlorobenzene on the bismuthene nanosheet was investigated by Maria et al (2019) using the DFT. It was shown that the energy gap of the bismuthene changes by adsorbing the mentioned molecules.…”

Section: Bismuthene: Dft-fem Analysismentioning

confidence: 99%

A DFT-based finite element model to study the elastic, buckling and vibrational characteristics of monolayer bismuthene

Aghdasi,

Yousefi,

Ansari

2023

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PurposeIn this paper, based on the density functional theory (DFT) and finite element method (FEM), the elastic, buckling and vibrational behaviors of the monolayer bismuthene are studied.Design/methodology/approachThe computed elastic properties based on DFT are used to develop a finite element (FE) model for the monolayer bismuthene in which the Bi-Bi bonds are simulated by beam elements. Furthermore, mass elements are used to model the Bi atoms. The developed FE model is used to compute Young's modulus of monolayer bismuthene. The model is then used to evaluate the buckling force and fundamental natural frequency of the monolayer bismuthene with different geometrical parameters.FindingsComparing the results of the FEM and DFT, it is shown that the proposed model can predict Young's modulus of the monolayer bismuthene with an acceptable accuracy. It is also shown that the influence of the vertical side length on the fundamental natural frequency of the monolayer bismuthene is not significant. However, vibrational characteristics of the bismuthene are significantly affected by the horizontal side length.Originality/valueDFT and FEM are used to study the elastic, vibrational and buckling properties of the monolayer bismuthene. The developed model can be used to predict Young's modulus of the monolayer bismuthene accurately. Effect of the vertical side length on the fundamental natural frequency is negligible. However, vibrational characteristics are significantly affected by the horizontal side length.

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“…Several calculation works have demonstrated that 2D bismuth is a promising candidate to detect some molecules. Bhuvaneswari et al reported that a bismuthene nanosheet (BiNS) was calculated to show a response to the G series which is a kind of nerve agents, revealing the application in biosensors [85] . After the adsorption of the G series, alteration in the band gap was observed, leading to change of conductivity.…”

Section: Chemical Sensorsmentioning

confidence: 99%

Physical vapor deposited 2D bismuth for CMOS technology

et al. 2020

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Two-dimensional (2D) bismuth, bismuthene, is an emerging pnictogen family member that has received increasing research attention in the past few years, which could yield exotic electrical, thermal, and optical properties due to unique band structure. This review provides a holistic view of recent research advances on 2D bismuth material synthesis and device applications in complementary metal oxide semiconductor (CMOS) technology. Firstly, the atomic and band structure of bismuthene is reviewed as the fundamental understanding of its physical properties. Then, it highlights material synthesis of 2D bismuth atomic sheets with emphasis on physical vapor deposition method with accurate layer controllability and process compatibility with CMOS technology. Moreover, it will survey latest applications of 2D bismuth in terms of electronic, optic, thermoelectric, spintronic and magnetic nanodevices. 2D bismuth derivatives (Bi–X, X = Sb, Te, Se) will also be mentioned as a promising strategy to further improve device performance. At last, it concludes with a brief summary on the current challenges and future prospects in 2D bismuth and its derivatives for innovative electronics, sensors and other devices compatible with CMOS techniques.

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Benzyl Chloride and Chlorobenzene Adsorption Studies on Bismuthene Nanosheet: A DFT Study

Cited by 15 publications

References 71 publications

Computational Studies on the Interaction of Formaldehyde Vapor with δ‐Phosphorene Nanosheet: A DFT Insight

Computational Studies on the Interaction of Formaldehyde Vapor with δ‐Phosphorene Nanosheet: A DFT Insight

A DFT-based finite element model to study the elastic, buckling and vibrational characteristics of monolayer bismuthene

Physical vapor deposited 2D bismuth for CMOS technology

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