Stability of charged sulfur vacancies in 2D and bulk MoS${}_2$ from plane-wave density functional theory with electrostatic corrections

Anne Marie Z. Tan, Christoph Freysoldt, Richard G. Hennig

Two-dimensional (2D) semiconducting transition metal dichalcogenides such as MoS${}_2$ have attracted extensive research interests for potential applications in optoelectronics, spin…