https://doi.org/10.51514/JSTR.7.4.2025.21-28
Dinesh Chandra
ABSTRACT
This review article studies density functional theory (DFT) properties and nanomaterials applications in the current trend. According to reviews by scientists and leading research institutions, the number of applications of density functional (DF) formalism in chemistry and materials science has increased. Through this article, our goal is to discuss in detail the properties of Density Function Theory (DFT), nanotechnology, nanomaterials, and nanodevices, how they are used, and to explain important information about Nano applications in detail. The various properties of nanomaterials (such as optical, optoelectronic, catalytic, and magnetic) show good agreement between experimental values and those predicted by DFT calculations. Scientists conducting experiments, performing DFT-based calculations alongside their experiments makes it easier to predict the properties of nanomaterials based on the physical and chemical properties obtained from the experiments. Density Functional Theory (DFT) has emerged as a powerful computational tool to model, understand, and predict different material properties at a quantum mechanical level for nanomaterials.
In this article, the author will discuss the fundamental principles of DFT and the applications of nanomaterials in nanodevices.
Keywords: DFT, nanomaterials, research, materials science, properties, tool, nanodevices etc.