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 VN 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 cm2/Vs). The corresponded theoretical and experimental results demonstrated the role of incorporated F as a carrier controller and a structural stabilizer for ZnON.