BACKGROUND: In the last few years, the use of modified Carbon Nanomaterials (CNMs) for theranostics (therapeutic and diagnosis) applications is a new and rapidly growing area in pharmacy and medical fields. Owing to this, their specific physicochemical behaviors like high stability, drug loading, surface area to volume ratio, with low toxicity and immunogenicity are mainly responsible to be considered those as smart nanomaterials. OBJECTIVES: This review describes the different dimensions of carbon-based nanocarriers including 0-D fullerene, 1-D Carbon Nanotubes (CNTs), and 2-D graphene and Graphene Oxide (GO) and their surface modification with different biocompatible and biodegradable molecules via covalent or non-covalent functionalization. The major focus of this article is on the different theranostics applications of CNMs like targeted drugs and genes delivery, photodynamic therapy, photothermal therapy, bioimaging, and biosensing. The therapeutic efficacy of drugs could be enhanced by delivering them directly on a specific site using different targeted ligands such as vitamins, peptide, carbohydrates, proteins, etc. A section of the article also discusses the toxicity of the CNMs to the living systems. CONCLUSIONS: In brief, this review article discusses the numerous theranostics applications and toxicities of CNMs.