Tunnel barrier to spin filter: Electronic-transport characteristics of transition metal atom encapsulated in a small Cadmium Telluride cage

• Published in: Nanoscale 2023-01, Vol.15 (3), p.1327-1337
• Main Authors: Chavan, Kashinath T, Chandra, Sharat, Kshirsagar, Anjali
• Format: Article
• Language: English
• Subjects: Cadmium tellurides; Cages; Chromium; Clusters; Copper; Current voltage characteristics; Electron spin; Encapsulation; First principles; Gold; Iron; Manganese; Palladium; Qualitative analysis; Titanium; Transition metals; Transport properties; Tunnels; Vanadium; Zinc
• ISSN: 2040-3364; 2040-3372
• DOI: 10.1039/d2nr06134a

First-principles theory-based comparative electronic-transport studies were performed for an atomic chain of Au, a bare Cd 9 Te 9 cage-like cluster, and a single transition metal (TM) (Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ru, Rh, Pd) atom encapsulated within the Cd 9 Te 9 using Au(111) as the electrodes. The bare cluster was semiconducting and acted as a tunnel barrier up to a particular applied bias and then beyond that the device displayed a linear current-voltage relationship. Several TMs (Ti, V, Cr, Mn, Fe) encapsulated in the cage showed a half-metallic behavior and spin-filtering effect in the I-V characteristics of the device. Detailed qualitative and quantitative analyses of the I-V characteristics for metallic, semiconducting, and half-metallic nanostructures were carried out for quantifying the use of these TMs in spintronic device applications. DFT-NEGF based comparative electronic transport studies performed for an atomic chain of Au, a bare Cd 9 Te 9 cage-like cluster, and a single 3 d (Ti to Zn) and 4 d (Ru to Pd) TM encapsulated Cd 9 Te 9 cluster using Au(111) as electrodes.