monolayer: the first principle calculations*

Two-dimensional layered WS₂ possesses novel electronic properties and has various promised applications. Its sensitivity to various molecules [1] makes it possible as sensor. Our recent experiment results show that its resistance changes dramatically with the response to the toxic hydrazine vapor. Our first-principle calculations also found the effect of the adsorption of the hydrazine on the electronic structure of WS₂ monolayer. In particular, the impurity state associated with the toxic hydrazine just pin at the middle of the band gap, resulting to an n-type like behavior. A detail discussion will be presented. References: [1] Changjie Zhou, Weihuang Yang, and Huili Zhu, J. Chem. Phys. 142, 214704 (2015).