To Investigate the Structural, Electronic, and Optical Characteristics of 2D Hetero-atoms Al, N, B-doped-Graphene Composites For Photocatalytic Applications: A DFT Study

Abstract

Abstract Two-dimensional (2D) layer structure graphene-doped composites have been confirmed to be an efficient and appropriate material to build effective photo-catalysts with enhanced catalytic efficiency for wastewater and industrial wastage. Graphene exhibits a proficient 2D layer structure, very large conductivity, better-quality electron mobility, and remarkably high surface area with large active sites for the best photocatalytic activity. In the current research structural, electronic, and optical characteristics of 2D Graphene doped-composites are calculated using a first-principles calculation. To use a generalized gradient approximation (GGA) and an ultra-soft pseudopotential (USP), the impact of Aluminium (Al), Nitrogen (N), and Boron (B) on structural, optical, and electronic characteristics of Graphene doped-composites are investigated. By substituting Al, N, and B in Graphene, extra gamma sites are produced into the energy bandgap (Eg). Owing to the difference in ionic radii of Al, N, and B the band gap is found to remarkably increase from 0 to 1.75 eV. The nature of the band gap is found direct. A noteworthy increment is found in Eg as a result of optical conductivity increase of 2.5 to 4.0. Due to the inclusion of Al, N, and B, the energy absorption peaks are increased and shifted to larger energy in the UV-visible spectrum. 2D layer structure doped-Graphene composites have high optical conductivity, refractive index, and energy absorption is an appropriate material for photocatalytic application.