Addressing the effects of gas adsorption on monolayers beyond charge population analysis: the case of WS₂

This paper investigates the impact of gas adsorption, specifically oxygen, on the optoelectronic properties of WS₂ monolayers. Moving beyond traditional charge population analysis, the authors develop a novel approach based on the formalism used for charged defects in semiconductors. This method highlights the crucial roles of sulfur vacancies and the intrinsic n-type nature of WS₂ in mediating electron transfer upon oxygen physisorption. The findings provide a more accurate understanding of molecular physisorption and charge transfer in 2D materials.

Michele Giovanni Bianchi, Francesca Risplendi, Michele Re Fiorentin, Giancarlo Cicero