Strain effect on the electronic properties of Ce-doped SnS2 monolayer

First-principles calculations based on density functional theory are carried out to investigate the formation energy, transition energy level, electronic structure and effect of strain on Ce-doped SnS2 monolayer nanosheet. Numerical results show that the doped nanocompound is energetically stable, while the introduced dopant state is composed completely of Ce_4f electrons, and the adopted perfect SnS2 monolayer leads to the disagreement with experimental Ce3+ ionic state. Applying biaxial strain from −10% to +10%, the doped system holds the indirect semiconducting characteristics in the strain range −4%∼+6%. The variation tendency of bandgaps is almost to be a horizontal line about 1.9eV under compressive conditions, and the bandgaps increase slowly at first and then decrease rapidly beyond +4%. This work is useful for further improving Ce-doped SnS2 nanostructures and paves the way in the potential application in photocatalysis and lithium-ion battery.