Electronic Properties of Defects Induced by H Irradiation in Tantalum Phosphide

Tantalum phosphide (TaP) is predicted to be a kind of topological semimetal. Several defects of TaP induced by H irradiation are studied by the density functional theory. Electronic dispersion curves and density of states of these defects are reported. Various defects have different impacts on the topological properties. Weyl point positions are not affected by most defects. The H atom can tune the Fermi level as an interstitial. The defect of substitutional H on P site does not affect the topological properties. P and Ta vacancies of concentration 1/64 as well as the defect of substitutional H on Ta site destruct part of the Weyl points.