Deterministic role of fluorine incorporation in the amorphous Zn-O-N semiconductors: First-principles and experimental studies

In this work, the effects of F incorporation in a-ZnON are investigated through first-principles calculations and experimental demonstrations. Based on first-principles calculations, the incorporated F in a-ZnON prefers to have structural properties similar to ZnF2 rather than merely serving as a substitute for the anion of ZnON. Therefore, this feature of F not only effectively makes the V-N formation difficult but also greatly improves the structural order of Zn-N bonds near F. The experimental results also confirmed that similar to the calculational results, the nonstoichiometric and stoichiometric Zn-N bonds were decreased and increased, respectively, by F incorporation through the x-ray photoelectron spectroscopy analysis of the N 1s subpeaks. Furthermore, the F-doped zinc oxynitride thin-film transistors exhibited significantly improved transfer characteristics with high field-effect mobility (> 50 cm(2)/Vs). The corresponded theoretical and experimental results demonstrated the role of incorporated F as a carrier controller and a structural stabilizer for ZnON.