Chemical Physics Letters, Vol.667, 113-119, 2017
Adatom-induced local reconstructions in zigzag silicene nanoribbons: Spin semiconducting properties and large spin thermopowers
Using first-principles methods, we have investigated magnetic properties and thermospin effects of zigzag silicene nanoribbons (ZSiNRs) absorbed by a single Si atom. After a relaxation, a steady dumbbell-like structure is formed, which induces a weaker antiferromagnetic (AFM) coupling between two zigzag edges. Therefore, a band gap is opened, meanwhile the adsorbed ZSiNRs show a spin semiconducting property. A large spin thermopower and weak charge thermopower in adsorbed ZSiNR-based devices can be simultaneously achieved, which is attributed to a nearly perfect mirror symmetry of spin-up and spin-down transmission spectra relative to the Fermi level. (C) 2016 Published by Elsevier B.V.
Keywords:Zigzag silicene nanoribbons;Spin semiconducting properties;Thermospin effects;First-principles methods