Experimental and theoretical determination of the low-loss electron energy loss spectroscopy of nanostructured ZnO

The dielectric properties of nanostructured wurtzite-type ZnO are studied by analyzing the low-loss region of the electron energy loss spectroscopy (EELS) in a transmission electron microscope. Characteristic peaks at about 12 and 32 eV in the imaginary part of the dielectric function shift to lower energies as particle size decreases. A comparison of experimental EELS spectra and ab initio density-functional theory calculations (WIEN2k code) within the generalized gradient approximation (GGA), GGA + U and modified Becke-Johnson (mBJ) is presented. The origins of interband transitions are identified in the electronic band structure by calculating the partial imaginary part of the dielectric function and the partial density of states of Zn and O.

► Electronic structure of ZnO nanoparticles. ► Ab initio electronic structure calculations of ZnO. ► Changes of electronic structure with particle size. ► Comparison of GGA, GGA + U and mBJ exchange-correlation potentials.