Modulating the electronic structure of graphdiyne-based nanomaterials for engineering nano-bio interfaces in biomedical applications

Graphdiyne (GDY), a two-dimensional (2D) carbon allotrope featuring a unique electronic structure, has attracted considerable attention due to its outstanding properties and potential applications in various fields, particularly in biomedicine due to its exceptional surface area, tunable electronic structure, and biocompatibility. Although promising, this field is still in the proof-of-concept stage due to incomplete understanding of the effects of structural regulation, particularly electronic structure, of GDY-based nanomaterials on their nano-bio interfaces, which seriously hinders the research of GDY-based nanomaterials in the biomedical field. To provide a comprehensive understanding of the relationship between electronic structures and nano-bio interfaces, this review focuses on the modulation of the electronic structure of GDY-based nanomaterials and its implications for engineering nano-bio interfaces for biomedical applications. Firstly, we delve into the intrinsic electronic properties of GDY, including its bandgap tunability and high carrier mobility, which are critical for its functionality in biomedical applications. We then discuss strategies for modulating these properties through oxidation, nonmetallic doping, covalent modification, and metal loading, aiming to optimize the electronic structure of GDY-based nanomaterials for superior performance in specific biomedical contexts, such as biomedical imaging, surface and interface catalysis, free radical scavenging, and drug delivery. Furthermore, we provide an overview of the methodologies for the investigation of these electronic properties, including theoretical simulation, characterization techniques, and real-time analysis of electron transfer at the nano-bio interfaces, highlighting their roles in advancing our understanding and guiding the design of novel GDY-based materials. Finally, this review provides an outlook on future research directions aimed at further optimizing the design of GDY-based nanomaterials and nano-bio interfaces, emphasizing the need for interdisciplinary collaboration to overcome current challenges and to fully realize the potential of GDY-based nanomaterials in biomedical applications. These principles are anticipated to facilitate the future development and clinical translation of precise, safe, and effective nanomedicines with intelligent theranostic features.