Computational and experimental investigations on electronic and optical response of oxygenated MoS2

The current study is concerned with the first principle investigations of the oxygenated MoS2 to explore the electronic and optical properties. We consider various oxygen concentrations (MoS2, MoS1.75O0.25, MoS1.5O0.5, MoSO) for the prediction of its impact on parameters using PBE-GGA approximation. A noticeable change in parameters has been observed in the visible regime with the introduction of oxygen content in the MoS2 structure. The results of the electronic properties suggest a string role of Mo d-states, S p-states, and O p-states which, however, show variations for various O concentrations near the Fermi level. The optical absorption spectra for oxygenated MoS2 show a blue shift in the visible range compared to the pure MoS2. The effect of oxygen can also be seen in the experimentally prepared MoS2 thin films as the variation of optical behavior can be seen. Refractive index decreases from 2.5 to similar to 2. Similarly, absorption graphs show a lack of absorption phenomenon as the oxygen content increases. The role of oxygen brings appreciable changes in the optical parameters over the different energy ranges.