XPS and DFT study of pulsed Bi-implantation of bulk and thin-films of ZnO—The role of oxygen imperfections

Abstract

An atomic and electronic structure of the bulk and thin-film morphologies of ZnO were modified using pulsed Bi-ion implantation (1 × 10 17 cm −2 fluence, 70 min exposure under Bi-ion beam, E Bi + = 30 keV, pulsed ion-current density of not more than 0.8 mA/cm 2 with a repetition rate of 12.5 Hz). The final samples were qualified by X-ray photoelectron core-level and valence band mapping spectroscopy applying ASTM materials science standard. The spectroscopy data obtained was discussed on the basis of DFT-models for Bi-embedding into ZnO host-matrices. It was established that in the case of direct Bi-impurities insertion into the employed ZnO-host for both studied morphologies neither the only “pure” Bi 2 O 3 -like phase nor the only “pure” Bi-metal will be preferable to appear as a secondary phase. An unfavorability of the large cluster agglomeration of Bi-impurities in ZnO-hosts has been shown and an oxygen 2s electronic states pleomorphizm was surely established. © 2016