Computational insight into the bioapplication of 2D materials: A review

With the booming development of two-dimensional (2D) materials, their potential for optical, electrical, chemical, and biomedical applications is highly anticipated. Advances in the synthesis, characterization, and analysis of 2D materials have been made by leaps and bounds, while the microscopic mechanisms and dynamics of their bioapplications remain unclear. Theoretical computations, such as density functional theory (DFT), have become increasingly popular and powerful in the past few years due to the availability of high-speed computing devices. As a result, in the last few years, theoretical calculations have been pivotal in exploring the underlying mechanisms of two-dimensional materials for biological applications. These calculations potentially further improve theoretical models to anticipate different physicochemical features and biological consequences of 2D materials or forecast the microscopic details of 2D materials for bioapplications to supplement experiments. This review highlights theoretical calculations of 2D materials applied to bioimaging, biosensing, disease diagnosis, drug delivery, and disease treatment. In addition to classical graphene or 2D transition metal dichalcogenides, some 2D materials with good biocompatibility, such as natural lamellar materials (nanoclays), graphdiyne, Xenes, etc., are highlighted.