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.