Density Functional Theory of Graphene and its Hybrid Materials: A Review of Recent Advances and Applications
DOI:
https://doi.org/10.37134/Keywords:
Graphene, Hybrid Materials, Density Functional Theory, Electronic StructureAbstract
Graphene has attracted the attention of researchers as it shows exceptional electrical, mechanical, and thermal properties that are beneficial for various applications, including flexible sensors and supercapacitors. Therefore, much laboratory work was conducted to study further potential application of graphene. However, complex procedures and waste consideration are other challenges for developing graphene-based-application devices. Therefore, using a density functional theory (DFT) to intensively study graphene and its potential to be combined with various materials, resulting in a lower-cost and more efficient approach. This review provides a comprehensive overview of the fundamental theory in DFT, followed by graphene and its hybrids in computational work. Hybridizing graphene with other nanomaterials significantly modifies its bandgap and density of state, which are potential for sensing and electronic devices. Moreover, an in-depth analysis of open-source and commercial software tools used for DFT analysis is also discussed. Despite its advantages, some challenges, including functional accuracy and computational cost, limit the use of DFT analysis. Hence, user-friendly and accessible software is highly required. As a summary, this review serves as a valuable resource for researchers and students, fostering further advancements in graphene-based materials.
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