Single and Multiple Doping Effects on Charge Transport in Zigzag Silicene Nanoribbons

Chemphyschem. 2014 Sep 15;15(13):2701-6. doi: 10.1002/cphc.201402171. Epub 2014 Jul 1.

Abstract

A non-equilibrium Green's function technique combined with density functional theory is used to study the spin-dependent electronic band structure and transport properties of zigzag silicene nanoribbons (ZSiNRs) doped with aluminum (Al) or phosphorus (P) atoms. The presence of a single Al or P atom induces quasibound states in ZSiNRs that can be observed as new dips in the electron conductance. The Al atom acts as an acceptor whereas the P atom acts as a donor if it is placed at the center of the ribbon. This behavior is reversed if the dopant is placed on the edges. Accordingly, an acceptor-donor transition is observed in ZSiNRs upon changing the dopant's position. Similar results are obtained if two silicon atoms are replaced by two impurities (Al or P atoms) but the conductance is generally modified due to the impurity-impurity interaction. If the doping breaks the twofold rotational symmetry about the central line, the transport becomes spin-dependent.

Keywords: conductance; doping; electronic structure; nanoribbons; silicene.