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By means of a multi-scale first-principles approach, a description of thelocal electronic structure of two-dimensional and narrow phosphorene sheetswith various types of modifications is presented. First, a rational argumentbased on the geometry of the pristine and modified P network, and supported bythe Wannier functions formalism is introduced to describe a hybridization modelof the P atomic orbitals. {\it Ab initio} calculations show thatnon-isoelectronic foreign atoms form quasi-bound states at varying energylevels and create different polarization states depending on the number ofvalence electrons between P and the doping atom. The quantum transportproperties of modified phosphorene ribbons are further described with greataccuracy. The distortions on the electronic bands induced by the externalspecies lead to strong backscattering effects on the propagating chargecarriers. Depending on the energy of the charge-carrier and the type of doping,the conduction may range from the diffusive to the localized regime.Interstitial defects at vacant sites lead to homogeneous transport fingerprintsacross different types of doping atoms. We suggest that the relatively lowvalues of charge mobility reported in experimental measurements may have theirorigin in the presence of defects.

Effect of atomic-scale defects and dopants on phosphorene electronic structure and quantum transport properties