Abstract :
The doping effect of boron (B), aluminum (Al), and carbon (C) on black and blue phosphorene nanoribbons
(PNRs) is investigated using density functional theory (DFT). The results show that the values of the ionization
potential, electron affinity and Fermi energy for pristine black PNRs are larger than those of pristine blue PNRs.
Also, the energy gap for pristine blue PNRs is slightly smaller than those of pristine black PNRs. In general, the
pristine PNRs is a semiconductor with energy gap about 0.018eV. We found that the doping of PNRs with boron
and carbon leading to increase in energy gap. On the other hand, the energy gap of aluminum doped PNRs are smaller
than of pristine for black phosphorene while the energy gaps of aluminum doped phosphorene are larger than those
of pristine for blue phosphorene. In aluminum doped phosphorene, the highest of peaks becomes less; the conduction
and valence bands are less with the highest number of density of states. It is concluded that energy gap of
phosphorene nanoribbon depends strongly on addition type.
Keyword :
Phosphorene, nanoribbons, doping, electronic structure.