Revolutionary carbon quantum dots and their applications: A theoretical computations perspective

Abstract

Carbon quantum dots (CQDs) are considered very promising zero-dimensional nanomaterials in the fields of catalysis, optoelectronic materials, sensing and bioimaging. Nevertheless, its complex framework and variable photovoltaic effects pose challenges for its synthesis and design. Theoretical computations play an important role in materials science as a predictive tool, especially in understanding the structure and properties of materials. This review summarizes the progress made in modeling CQDs with GGA, LDA and SHE + U. According to the CQDs used in different domains, the structure–property relationships of the CQDs models are analysed in the areas of catalysis, optoelectronic materials, sensing and bio-imaging. Moreover, challenges and opportunities for theoretical computations in the application of CQDs are discussed.