The Ru Impurity Effect on Electronic, Optical and Thermoelectric Properties of MoS2 Nano-Sheet: a DFT Study

The electronic, optical and thermoelectric properties of MoS2 nano-sheet in presence of the Ru impurity have been calculated by density functional theory framework with Generalized Gradient approximation. The MoRuS2 nano-sheet electronic structure was changed to the n-type semiconductor by 1.3 eV energy gap. The optical coefficients were shown that the loosing optical energy occurred in the higher ultraviolet region, so this compound is a promising candidate for optical sensing in the infrared and visible range. The thermoelectric behaviors were implied to the good merit parameter in the 100K range and room temperatures and also has high amount of power factor in 600K which made it for power generators applications.