Issue 15, 2024

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.

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

Article information

Article type
Paper
Submitted
27 Nov 2023
Accepted
20 May 2024
First published
18 Jun 2024
This article is Open Access
Creative Commons BY-NC license

Nanoscale Adv., 2024,6, 3878-3886

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

N. T. Han, K. D. Vo, T. Le Manh, O. K. Le and D. T. Van, Nanoscale Adv., 2024, 6, 3878 DOI: 10.1039/D3NA01050C

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