Electronic properties of armchair graphene nanoribbons doped with Cobalt atoms

International Conference on Materials Science and Technology 2012

Jaiswal, Neeraj K.^1 ; Srivastava, Pankaj^1

Nanomaterials Research Group, Computational Nanoscience and Technology Lab (CNTL), ABV-Indian Institute of Information Technology and Management, Gwalior, India^1

关键词: Armchair graphene nanoribbons;    CO adsorption;    Conducting channels;    Electronic band structure;    Formation energies;    Metallicities;    Nanointerconnects;    Technological applications;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/73/1/012140/pdf
DOI  :  10.1088/1757-899X/73/1/012140

来源: IOP

【 摘 要 】

We have investigated the electronic properties of Co doped armchair graphene nanoribbons (AGNR) within the framework of density functional theory. We have considered Co as an adsorbed atom as well as substitutional dopant in AGNR. Adsorption is found energetically favorable over substitutional doping. The calculated formation energy suggests edge as the most energetically favorable site for Co atoms in AGNR. It is observed that for all the considered sites, Co atoms effectively modify the electronic band structures of AGNR and introduce metallicity. Moreover, substitutional Co-doping induces a large number of conducting channels crossing the Fermi energy and thereby enhancing the metallicity in AGNR as compared to Co-adsorption. The observed highly metallic nanoribbons are crucial for nano interconnects and other technological applications.