Experimental (XRD) and theoretical (DFT) analysis for understanding the influence of SHI irradiation on the stacking fault energy in CdSe nanocrystals

Abstract

Swift heavy ion (SHI) irradiation can induce atomic scale structural reorientation. The amount of modification and reorientation due to irradiation depends on the specification of the respective heavy ions. Such a modification can directly affect the planar sequence and hence generate stacking faults in the material. Here, the effect of 120 MeV Ni10+ irradiation on the structural reorientation of CdSe as well as on the planar sequence has been studied through experimental (XRD) and theoretical (DFT) methods. The broadening of XRD peak along with the analysis of peak shift from the Bragg position has been used to determine the stacking fault energy (SFE). DFT based analysis has been performed to compare the stacking fault energy of pristine with the SHI irradiated sample. Finally, the effect of SHI irradiation on the density of states and electronic charge density has been studied, which indicates the presence of stacking faults in the CdSe nanocrystals after irradiation.