First-Principles Insights into Highly Sensitive and Reusable MoS₂ Monolayers for Heavy Metal Detection.

ABSTRACT: This study explores the potential of MoS₂ monolayers as heavy metal sensors for As, Cd, Hg, and Pb using density functional theory (DFT) and Non-Equilibrium Green's Function (NEGF) simulations. Our findings reveal that As and Pb adsorption significantly alters the surface structure and electronic properties of MoS₂, introducing impurity levels and reducing the band gap. Conversely, Cd and Hg exhibit weaker interactions with the MoS₂ surface. The MoS₂ monolayer sensors demonstrate exceptional sensitivity for all four target heavy metals, with values reaching 126,452.28% for As, 1862.67% for Cd, 427.71% for Hg, and 83,438.90% for Pb. Additionally, the sensors demonstrate selectivity for As and Pb through distinct response peaks at specific bias vol

SUBMITTER: Wu J 

PROVIDER: S-EPMC11355996 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature