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

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.