The influence of S vacancy on the adsorption of toxic gas molecules on SnS monolayer: A DFT study

Shukla, Aarti

doi:10.1016/j.physe.2020.114054

Cited by 23 publications

(4 citation statements)

References 51 publications

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“…It was reported from first-principles calculations that the adsorption energy of NO 2 on SnS is larger than that of other gases, such as CO, CO 2 , NH 3 , SO 2 , and H 2 S, and the charge transfer between SnS and the adsorbed molecule is also larger for NO 2 than for other gases. 30,43,44 Thus, the excellent selectivity of SnS toward NO 2 can be understood as a result of the easy adsorption of NO 2 on SnS and the large charge transfer.…”

Section: Resultsmentioning

confidence: 99%

Cross-linked structure of self-aligned p-type SnS nanoplates for highly sensitive NO₂ detection at room temperature

et al. 2022

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Section: Resultsmentioning

confidence: 99%

Cross-linked structure of self-aligned p-type SnS nanoplates for highly sensitive NO₂ detection at room temperature

et al. 2022

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“…Likewise, theoretical analysis of SnS monolayers and their heterostructures have already been made in addition to experimental progress. [17,18] Various theoretical methods have been applied to investigate the optical, electronic, and structural properties of tin sulfide. [19][20][21][22][23][24][25][26][27] The approach of inducing the Hubbard parameter (U), on any phase of SnS, for the band gap correction, is not reported yet.…”

Section: Introductionmentioning

confidence: 99%

Unveiling the Electronic Structure of SnS for Photocatalytic Applications: A DFT Approach^†

Ali,

Rauf,

Ali

2024

ChemistrySelect

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Photocatalytic materials are of great scientific interest due to their potential applications in sustainable energy sources. Band gap and optical absorption of the materials are two core characteristics for photocatalysis that eventually depend on electronic structure. In order to accurately compute (predict) the electronic‐scale properties of a crystalline solid using first principles calculations, which might be costly to measure experimentally, large‐scale atomic level calculation frameworks have been made possible through the use of density functional theory (DFT). We have used DFT with many body perturbation theory (MBPT) by solving the bethe‐salpeter equation (BSE) to priorly predict the properties of bulk tin sulfide (SnS) as it meets the necessary requirements for photocatalytic applications. We fixed the DFT band gap underestimation by including the Hubbard parameter (U) and used projector augmented wave pseudo‐potentials with generalized‐gradient approximation (GGA) to calculate the electronic and optical properties of SnS. Optical properties were computed using independent particle approximation (IPA) and BSE with DFT+U wave functions. Our theoretical results align with experimental data for this material, demonstrating the potential for further research in validating experimental results with theoretical approximations and empirical relations.

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“…According to Aarti et al, O 3 and SO 3 are chemisorbed, whereas CH 2 O, H 2 S, and HCN are physisorbed by the SnS monolayer [11]. The S-vacancy SnS monolayer was discovered to be appropriate for SO 2 detection [12] by further work of Aarti. Hu et al revealed that monolayer SnS is a promising candidate for use as a NO 2 gas sensor, with physisorption properties toward NH 3 , CO, and H 2 O [13].…”

Section: Introductionmentioning

confidence: 99%

A DFT Study of Volatile Organic Compounds Detection on Pristine and Pt-Decorated SnS Monolayers

Wu,

Li,

Luo

et al. 2023

Sensors

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Real-time monitoring of volatile organic compounds (VOCs) is crucial for both industrial production and daily life. However, the non-reactive nature of VOCs and their low concentrations pose a significant challenge for developing sensors. In this study, we investigated the adsorption behaviors of typical VOCs (C2H4, C2H6, and C6H6), on pristine and Pt-decorated SnS monolayers using density functional theory (DFT) calculations. Pristine SnS monolayers have limited charge transfer and long adsorption distances to VOC molecules, resulting in VOC insensitivity. The introduction of Pt atoms promotes charge transfer, creates new energy levels, and increases the overlap of the density of states, thereby enhancing electron excitation and improving gas sensitivity. Pt-decorated SnS monolayers exhibited high sensitivities of 241,921.7%, 35.7%, and 74.3% towards C2H4, C2H6, and C6H6, respectively. These values are 142,306.9, 23.8, and 82.6 times higher than those of pristine SnS monolayers, respectively. Moreover, the moderate adsorption energies of adsorbing C2H6 and C6H6 molecules ensure that Pt-decorated SnS monolayers possess good reversibility with a short recovery time at 298 K. When heated to 498 K, C2H4 molecules desorbs from the surface of Pt-decorated SnS monolayer in 162.33 s. Our results indicate that Pt-decorated SnS monolayers could be superior candidates for sensing VOCs with high selectivity, sensitivity, and reversibility.

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The influence of S vacancy on the adsorption of toxic gas molecules on SnS monolayer: A DFT study

Cited by 23 publications

References 51 publications

Cross-linked structure of self-aligned p-type SnS nanoplates for highly sensitive NO₂ detection at room temperature

Cross-linked structure of self-aligned p-type SnS nanoplates for highly sensitive NO₂ detection at room temperature

Unveiling the Electronic Structure of SnS for Photocatalytic Applications: A DFT Approach^†

A DFT Study of Volatile Organic Compounds Detection on Pristine and Pt-Decorated SnS Monolayers

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The influence of S vacancy on the adsorption of toxic gas molecules on SnS monolayer: A DFT study

Cited by 23 publications

References 51 publications

Cross-linked structure of self-aligned p-type SnS nanoplates for highly sensitive NO2 detection at room temperature

Cross-linked structure of self-aligned p-type SnS nanoplates for highly sensitive NO2 detection at room temperature

Unveiling the Electronic Structure of SnS for Photocatalytic Applications: A DFT Approach†

A DFT Study of Volatile Organic Compounds Detection on Pristine and Pt-Decorated SnS Monolayers

Contact Info

Product

Resources

About

Cross-linked structure of self-aligned p-type SnS nanoplates for highly sensitive NO₂ detection at room temperature

Cross-linked structure of self-aligned p-type SnS nanoplates for highly sensitive NO₂ detection at room temperature

Unveiling the Electronic Structure of SnS for Photocatalytic Applications: A DFT Approach^†