Quasiparticle and Optical Properties of Bulk and Monolayer Zirconium Disulfide

Zirconium disulfide (ZrS2) is a member of layered transition metal dichalcogenide (TMD) family that has rich and versatile chemical and physical properties. Despite much recent renewed interest in ZrS2, especially in few-layer ZrS2 systems, an accurate and systematic understanding of the quasiparticle and optical of ZrS2 from monolayer to bulk phase is still lacking. In this work, we present a fully converged GW+BSE study of the quasiparticle and optical properties of monolayer and bulk ZrS2, aiming at illustrating the subtle interplay between structural and electronic properties and the importance of the convergence issues in 2D many-body perturbation calculations.