Ge-doped (4,4) armchair single-walled boron phosphide nanotube as a semiconductor: a computational study

Abstract

Density functional theory (DFT) calculations were performed to investigate the electronic structure properties of Ge-doped boron phosphide nanotubes (BPNTs) as a semiconductor at the B3LYP/6-31G* level of theory in order to evaluate the influence of Ge doping on (4,4) armchair BPNTs. We extended the DFT calculations to predict the electronic structure properties of Ge-doped boron phosphide nanotubes, which are very important for production of solid-state devices and other applications. The isotropic (CS^I) and anisotropic (CS^A) chemical shielding parameters for the sites of various ¹¹B and ³¹P atoms, and the quadrupole coupling constant (C _Q) and asymmetry parameter (η _Q) at the sites of various ¹¹B nuclei, were calculated in pristine and Ge-doped (4,4) armchair BPNT models. The calculations indicated that, in these two forms of Ge-doped BPNTs, the binding energies are not attractive and do not characterize a chemisorption process. In comparison with the pristine model, the band gap of the two forms of Ge-doped BPNTs is reduced and increases their electrical conductance. The dipole moments of the Ge-doped BPNT structures show notable changes with respect to the pristine model. The nuclear magnetic resonance (NMR) and nuclear quadrupole resonance (NQR) results show that the Ge_B model is a more reactive material than the pristine or Ge_P model.

Graphical Abstract