A First principles investigation for structural and optoelectronic properties of oxygen functionalized ScBiS3 monolayer.

In the present research work, structural, electronic, and optical properties of oxygen functionalized 2D ScBiS3 monolayer have been carried out by using the first principles calculations. Both SBiS3O (single side functionalization) and ScBiS3O2 (double side functionalization) monolayer have stable hexagonal structure. The ScBiS3 monolayer has indirect bandgap of 1.95 eV. The oxygen functionalization on the ScBiS3 monolayer reduce the electronic bandgap remarkably. The ScBiS3O and ScBiS3O2 monolayers possess electronic bandgap of 1.075 eV and 0.32 eV respectively. The monolayer ScBiS3 with and without oxygen functionalization shows optical absorption in the visible and ultraviolet region, which suggest its potential application in nanoscale optoelectronic devices. [ABSTRACT FROM AUTHOR]