In Silico Insights into the Tunable Magnetic Properties of Transition Metal Doped Monolayer SnS2

Abstract

Recent advancements in computation hardware and software has fueled the adoption of in silico techniques, such as density functional theory (DFT), as an investigative tool in materials' science. Hence, this study employs DFT to investigate the properties of monolayer SnS2 as function of transition metal dopant atoms. The transition metal dopants considered are T1, V, Cr, Mn, Fe, Co, Ni, Cu and Zn. Only cation substitutional doping has been considered and the doping profiles investigated were single-site and multi-site cation substitutional doping. S-rich conditions were found to favor both doping profiles with Ni and Ti not inducing any magnetic moment. This study provides insights on how in silico techniques can be adopted in material's research to evaluate dopant influences on the properties of the host.