Behaviour of induced states of substitutional and adatom impurity doping on electronic transport properties of single-layer black phosphorus

Abstract

Substitutional and adatom impurity doping can be considered quite effective or even better for modulating the electronic transport coefficients. Herein, we have studied the impact of substitutional doping by Al and Cl multi atoms and adatom adsorption by O, Cu, K, and Ag atoms on the electronic transport properties of single-layer black phosphorus using the first-principles method based density functional theory framework in conjunction with Boltzmann transport equation at room temperature. We found that these impurity atoms introduce new donor and acceptor induced eigenstates and flat bands within the fundamental bandgap. We have calculated the scattering rates and relaxation time by solving the Boltzmann transport equation with the ab-initio calculated electron-phonon interactions. The electron-phonon coupling matrix elements are computed through maximally localized Wannier functions and density functional perturbation theory using Wannier-Fourier interpolation on a fine sampling of the Brillouin zone . The binding energies illustrated the structural stability of all doped systems and found that phosphorene showed a stronger adsorption capability as compared with the graphene and MoS 2 sheet. Moreover, binding energy for the substitutionally doped system is found to decrease with the increasing atomic number. Furthermore, the achieved electron mobility, electrical conductivity ( σ ), and Seebeck coefficient (S) of pristine single-layer black phosphorus are ~279 cm 2 V −1 s −1 , 6.1 × 10 6 Ω −1 m −1 and 1.4 mV/K respectively. The calculated values of carrier mobility , electrical conductivity and Seebeck coefficient have found a rich diversity in each impurity doped layer, and the negative differential behaviour is observed. These results provide comprehensive information about chemical functionalization and bandgap tunability for modelling of phosphorene based devices. • Substitutional and adatom impurity doping are effective for modulating the electronic transport coefficients of phosphorene. • We have studied the impact of substitutional doping by Al and Cl multi atoms and adatom adsorption by O, Cu, K, and Ag atoms. • We have calculated the scattering rates and relaxation time by solving the Boltzmann transport equation. • The binding energies illustrated the structural stability and found that phosphorene showed a stronger adsorption capability. • The calculated values of carrier mobility, electrical conductivity and Seebeck coefficient have found a rich diversity.