DFT study on the structural, optical and electronic properties of platinum group doped graphene. (March 2021)

• Record Type: Journal Article
• Authors: Kumar, Suraj; Sharma, Shisak; Karmaker, Rituparna; Sinha, Dipak
• Is Part Of: Materials today communications. Volume 26(2021)
• Publication Date: 2021-03
• Subjects: Graphene -- Doping -- Platinum group elements -- DFT -- HOMO-LUMO -- DOS; Materials science -- Periodicals; 620.11
• DOI: 10.1016/j.mtcomm.2020.101755
• Languages: English
• ISSNs: 2352-4928

Abstract

Graphical abstract: Highlights: Doping with PGE doesn't significantly affect the overall stability of graphene. Doping with PGE results in structural deformities of graphene. The energy gap was found to decrease for all doped systems. DOS was found to increase near the Fermi level for all doped systems. The λmax of all the doped systems shifted affecting the absorption characteristics. Abstract: 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.