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

ABSTRACT

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.