Fundamental Insights into Ionic Conductivity and Structural Orientation in Single and Holey Multilayer Graphene: A Density Functional Theory Simulation Approach

The recent advancements of graphene in industry and research have garnered considerable attention from researchers due to its perceived benefits across various fields. However, graphene in a single or pure structure has several issues, notably its low conductivity and fewer atoms. Thus, the objective of this study is to comprehend its functionality as a catalyst support material, particularly in applications related to fuel cells. This investigation examines the electronic properties of single-layer, holey graphene and multilayer holey, specifically in terms of surface area and conductivity, utilizing the Density Functional Theory (DFT) Method. The software employed for this purpose is Materials Studio 2016, which is used to develop chosen graphene structures then geometry optimization simulation and analyses electronic properties. The study’s outcomes encompass the determination of energy band structure is 0.0 eV for all structures, higher density of states level for holey multilayer graphene (~8.0 electrons/eV at 0.0 eV), Higher Mulliken charge distribution among atoms at -0.103e around the pore, and HOMOLUMO energy gap (0.30 eV for Graphene, 0.29 eV for holey Graphene, and 0.13 eV for holey multilayer graphene) for all examined structures. The findings reveal that holey multilayer graphene with multiple layers exhibits superior electronic properties and attains a notably high conductivity value. Consequently, this research makes a substantial contribution, particularly in advancing the development of structures for better electronic conductivity.