DFT study on the structural, optical and electronic properties of platinum group doped graphene

The present study attempts to explore the effects of doping graphene with platinum group elements (PGE), i.e., ruthenium, rhodium, palladium, osmium, iridium, and platinum. The variation in the structural, optical and electronic properties of the doped systems have been studied through density functional theory. Gaussian 09 suite of the program was used at B3PW91/LANL2DZ level of theory for optimizing the structures to their lowest energy states and evaluating various molecular descriptors i.e., formation energy and stability, HOMO-LUMO energy gap, density of states (DOS), UV-vis absorption spectra, and Mulliken population analysis. Interpretation of the above parameters revealed that the doping of graphene with the PGE is likely to enhance the structural, optical and electronic properties of the same; which can thereby be utilized in designing novel materials for different applications like wearable electronics, optoelectronics, sensors, solar cells, etc.