Electronic, magnetic, and optical properties of Np and Pu decorated armchair graphene nanoribbons: a DFT study

Abstract

We employed Density Functional Theory (DFT) to investigate the electronic, magnetic, and optical characteristics of armchair graphene nanoribbons (AGNRs) decorated with neptunium (Np) and plutonium (Pu). Our analysis delves deeply into the intricate orbital hybridizations associated with C–Np, C–Pu, C–C, Np–Np, and Pu–Pu chemical bonds. Through this approach, we explore the electronic band structure, band-decomposed charge densities, spin–charge distributions, and Van Hove singularities in the density of states. Furthermore, our examination successfully correlates optical excitation with electronic band energy. Our results indicated that these rare-earth atoms are strongly bound to the edge structure of AGNRs, significantly altering their electronic, magnetic, and optical properties. Theoretical exploration not only reveals the intriguing physical and chemical properties of rare-earth (Np/Pu) decorated AGNRs but also presents a practical pathway for synthesizing novel materials.