The Ge-doped (6,0) zigzag single-walled boron phosphide nanotubes: A computational study

Abstract

Electronic structure properties including bond lengths, bond angles, tip diameters, dipole moments ( μ), energies, band gaps, NMR, and NQR parameters were calculated using density functional theory for Ge-doped boron phosphide nanotubes (BPNTs). Geometry optimizations were carried out at the B3LYP/6-31G ∗ level of theory the Gaussian 03 program suites. The isotropic (CS I) and anisotropic (CS A) chemical shielding parameters for the sites of various 11B and 31P atoms, and quadrupole coupling constant ( C Q ) and asymmetry parameter ( η Q ) at the sites of various 11B nuclei were calculated for Ge-doped (6,0) zigzag BPNT models. The calculations indicated that average B–P bond lengths of the Ge B model are larger than average B–P bond lengths of pristine and the Ge P models. For the Ge B and Ge P models, the diameters values changes were almost negligible. The dipole moments of the two Ge-doped BPNT structures show slightly changes due to the Ge-doping with respect to the pristine model. In comparison with the pristine model, band gaps of the two Ge-doped models are reduced and increase their electrical conductance. The changes in the NMR and NQR parameters due to the Ge-doping are more significant for the Ge B model than for the Ge P model with respect to the pristine model.