Computational analysis of CdS monolayer nanosheets for gas-sensing applications

Alaarage, Warood Kream; Abo Nasria, Abbas H.; Abdulhussein, Heider A.

doi:10.1140/epjb/s10051-023-00601-3

Cited by 5 publications

(1 citation statement)

References 68 publications

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“…Gas sensors play a crucial role across various domains, contributing to air quality, climate change mitigation, industrial safety, and medical diagnostics 1 , 2 . The development of sensors for NO 2 3 , 4 , CO 2 5 , 6 , SO 2 7 , 8 , and H 2 9 , 10 is imperative due to their significant impact on human health, the environment, and industrial processes. NO 2 , a major air pollutant, contributes to respiratory issues and environmental degradation 11 .…”

Section: Introductionmentioning

confidence: 99%

A DFT study of superior adsorbate–surface bonding at Pt-WSe2 vertically aligned heterostructures upon NO2, SO2, CO2, and H2 interactions

Kushwaha,

Goel

2024

Sci Rep

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This study investigates the potential of platinum (Pt) decorated single-layer WSe2 (Pt-WSe2) monolayers as high-performance gas sensors for NO2, CO2, SO2, and H2 using first-principles calculations. We quantify the impact of Pt placement (basal plane vs. vertical edge) on WSe2’s electronic properties, focusing on changes in bandgap (ΔEg). Pt decoration significantly alters the bandgap, with vertical edge sites (TV-WSe2) exhibiting a drastic reduction (0.062 eV) compared to pristine WSe2 and basal plane decorated structures (TBH: 0.720 eV, TBM: 1.237 eV). This substantial ΔEg reduction in TV-WSe2 suggests a potential enhancement in sensor response. Furthermore, TV-WSe2 displays the strongest binding capacity for all target gases due to a Pt-induced “spillover effect” that elongates adsorbed molecules. Specifically, TV-WSe2 exhibits adsorption energies of − 0.5243 eV (NO2), − 0.5777 eV (CO2), − 0.8391 eV (SO2), and − 0.1261 eV (H2), indicating its enhanced sensitivity. Notably, H2 adsorption on TV-WSe2 shows the highest conductivity modulation, suggesting exceptional H2 sensing capabilities. These findings demonstrate that Pt decoration, particularly along WSe2 vertical edges, significantly enhances gas sensing performance. This paves the way for Pt-WSe2 monolayers as highly selective and sensitive gas sensors for various applications, including environmental monitoring, leak detection, and breath analysis.

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