An ab-initio study of the structure of monolayer TiS3 doped by Sc, V, Cr, Mn, and Nb cations

Currently, the search of materials for hydrogen storage is being actively pursued, among which two-dimensional materials attract the attention of researchers due to the high surface-to-volume ratio. Traditionally one of the popular methods for improving the properties of materials of any type is doping. In this work, the structural changes that occur in two-dimensional TiS3 when it is doped with the Sc, V, Cr, Mn, and Nb cations are studied using the electron density functional theory method. We have shown that the retention of the structure and its smallest changes occur when doping with TiS3 Sc, V, and Nb. It follows that these dopants contribute to the retention of stability and should be used in experiments.