Study of the structural and electronic properties of Fe doping stanene nanoribbons: A case DFT

Abstract

The structural and electronic properties of armchair stanene nanoribbons (ASnNRs) doped with iron (Fe) atoms were systematically investigated using density functional theory (DFT) calculations. A comprehensive first-principles analysis was performed, including calculations of formation energy, optimized structural parameters, electronic density of states (DOS, PDOS), band structure, and spatial charge density distribution. Various Fe doping configurations were considered, including single-atom substitutions at the top-1Fe and valley-1Fe positions, as well as two-atom doping in the ortho, meta, and para configurations, and a 100 substitution model where Fe and Sn atoms alternate. The pristine ASnNR was found to be non-magnetic with a band gap of 0.26 eV. Upon Fe doping, most configurations exhibited semiconducting behavior with narrow band gaps for instance, 0.24 eV in the valley-1Fe configuration, and down to 0.24 eV and 0.14 eV in the ortho case indicating potential for application in infrared radiation sensors. In other configurations, the band gap was reduced nearly to zero. Additionally, all doped systems exhibited significant magnetic moments, with the highest value of 11.3 µB observed in the 100% Fe-doped structure. These results suggest promising potential for Fe-doped ASnNRs in future spintronic and nanoelectronic device applications.