First-Principles Insights into Highly Sensitive and Reusable MoS 2 Monolayers for Heavy Metal Detection.

This study explores the potential of MoS 2 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 MoS 2 , introducing impurity levels and reducing the band gap. Conversely, Cd and Hg exhibit weaker interactions with the MoS 2 surface. The MoS 2 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 voltages. As and Pb adsorption also induces magnetism in the MoS 2 system, potentially enabling magnetic sensing applications. The MoS 2 monolayer's moderate adsorption energy facilitates rapid sensor recovery at room temperature for As, Hg, and Cd. Notably, Pb recovery time can be significantly reduced at elevated temperatures, highlighting the reusability of the sensor. These results underscore the potential of MoS 2 monolayers as highly sensitive, selective, and regenerable sensors for real-time heavy metal detection.