A comparative spin dependent first principle study of monolayer (2D), armchair and zigzag nanoribbon (1D) of chromium disulfide (CrS2)

Abstract

Based on first-principle calculations, we have systematically studied the spin dependent structural, electronic, magnetic and optical properties of CrS2 monolayer and nanoribbons (zigzag and armchair). The observed positive phonon frequencies of CrS2 monolayer, ensures the structural stability of the material. The computed binding energy calculations reveal that CrS2 monolayer is more stable than CrS2 zigzag which is further more stable than CrS2 armchair. Also we found that as we go from monolayer (2D) to nanoribbons (1D) electronic band gap reduced and the system changes its behaviour from non-magnetic (monolayer) to magnetic (nanoribbon). CrS2 is one of the meterial in TMD’s which shows different behaviour in armchair and zigzag nanoribbons with spin up and down. From optical properties we conclude that CrS2 based photodetector can be fabricate to detect light in the visible range (1.59-3.26 eV).