Electronic structure of phosphorene nanoribbons

Density Functional Theory employing periodic boundary conditions at the VSXC/6-31G level is used to calculated the dependence of the energy levels of phosphorene nanoribbons on the wave vector. The ribbons are shown to be small band gap semiconductors having band gaps at K=0 less than 0.81 eV. The electronic structure is shown to be dependent on the direction in the unit cell in which the ribbons are formed. The unit cell is predicted to be a ground state triplet suggesting that ribbons formed from it could be ferromagnetic semiconductors. The effect of hole (Si) doping and electron (S) doping on the electronic structure of the ribbons is investigated. (C) 2015 Elsevier Ltd. All rights reserved.