Planar and spatial distribution of divacancies in bilayer graphene: A systematic DFT investigation

Abstract

Graphene has attracted significant attention due to its extraordinary properties and wide-ranging applications, from energy storage materials to advanced electronic devices. Vacancies, which arise naturally during synthesis or under operational conditions, play a crucial role in modulating graphene's structural and electronic characteristics. In this study, we employ systematic Density Functional Theory (DFT) calculations to investigate the planar and spatial dynamics of divacancies in graphene. Our findings reveal that planar DVs within the same layer exhibit an energetically favorable interaction at distances below 4.3 Å, indicating an attractive stabilization effect. Beyond this distance, DVs behave as isolated defects with negligible mutual interaction. Meanwhile, spatial DVs located on adjacent layers demonstrate no detectable interaction, regardless of separation distance, emphasizing their independent nature. These findings illuminate that the system's energy is highly dependent on the positioning and spacing of DVs, offering new perspectives for a deeper understanding of graphene's properties and optimizing its applications in catalysts and energy storage devices.