The doped phosphorene nanosheets (TMPhos) have a dopant concentration of up to 1.6% to agree with related theoretical studies ; note that increase in dopant concentration is reported to slightly affect the binding energies in doped-phosphorenes . DFT calculations were performed in the ORCA4. code with the PBE functional. The all-electron triple-split valence and polarized def2-TZVP basis sets were used for core and valence electrons of all the atoms, this is for the best quality of our results ; then, pseudopotentials were not implemented. The DFT-D3 method with the Becke-Johnson damping function was used for dispersion corrections on the SCF energies and gradients . Basis set superposition errors (BSSE) were corrected with the Boys and Bernardi method . respectively . Atoms-in-molecules (AIM) and related wavefunction analyses were performed in the Multiwfn 3.6 program . In addition, the orbital picture of the bonding was analyzed employing the natural bond orbital (NBO) module in Gaussian16 . Dopant atoms form a characteristic coordination arrangement in the TMPhos systems. The geometrical distortion (gd) of these coordination arrangements with respect to ideal solids was characterized using the Shape 2.1 program , where the gd function is obtained as (Eq. 1):