Significant transformation in the point defects evidenced via theoretical simulations supported by Raman and photoluminescence studies in vertically grown 1D ZnO nanorods triggered by titanium ion implantation

Abstract

One-dimensional ZnO exhibits fascinating electrical and optical properties enabling remarkable performance in photonics, sensors, optics and photovoltaic devices. Stopping and Range of Ions in Matter (SRIM) simulations for Ti ion implantation into ZnO nanorods (NRs) at varying fluences (1 × 1014 to 5 × 1015 ions/cm2) at 100 keV results in an electron to nuclear energy loss ratio (Se/Sn) of 0.22, with maximum Ti ion occurrence and point defects within 100 nm along the NRs. Theoretical predictions align with experimental results especially of Raman scattering, X-ray photoelectron spectroscopy, and photoluminescence confirming an increase in the structural point defects with escalating Ti fluence. The pristine ZnO NRs initially exhibit yellow-orange photoluminescence emission. Following implantation, this emission transforms into green, which is due to zinc vacancies. The agreement between theoretical simulations and experimental results affirms the validity of our investigation into the formation and progression of point defects in Ti-implanted ZnO NRs.