Role of divacancy in adsorption behavior of transition metal atoms on monolayer MoS₂ based on first-principles calculations

Two-dimensional(2D) MoS₂ has drawn significant attention for its unique properties and numerous potential applications such as catalysts, transistors, and atomristors. In particular, understanding the adsorption of various metals on 2D MoS₂ is an active area of research, as the electronic and optical properties can be tuned effectively. Considering that a multitude of defects exist in MoS₂, it is also imperative to examine their impact on adsorption. Sulfur(S) divacancy, one of the most common defect species, is noteworthy as it provides a wider range of adsorption sites compared to a monovacancy and helps fully describe the interface between MoS₂ and metals in practice. By density functional theory calculations implemented in VASP, we studied adsorption of transition metal(TM) atoms to MoS₂ with linear and vertical S divacancies at different positions and compared it to a monovacancy in terms of energies and charge transfer. This talk will cover how adsorption energies are affected by the local geometry and discuss their correlation with periodic trends. We also present models to systematically describe the defect energetics in adsorption, along with the d-band center model. Our results aids in constructing a generalized defect model to correctly predict and design the MoS₂/metal interface.