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Structural and optical properties of Al-doped ZnO thin films produced by magnetron sputtering

Experimental and theoretical investigations of the structure and optical
 properties of Al-doped ZnO (AZO) thin films produced by magnetron sputtering
 under different values of electric current were conducted. The XRD results
 confirm the formation of the AZO thin films with hexagonal wurtzite
 structure, with preferential orientation along the crystallographic plane
 (002), direction c. The increment of electric current allowed an increase in
 average crystallite size. The FE-SEM and AFM images analyses of the AZO
 films revealed the occurrence of nucleation on the substrate surface that
 formed films with granular and rough structure. The higher substrate
 temperature caused by the higher value of electric current had influence on
 the grain size and thickness (ranging from 974 to 1500 nm) of the formed
 thin films. Due to the high absorption of free carriers, the optical
 transmittance of the AZO films was acceptable for the visible spectrum and
 limited to the near infrared region. The energy band gap values for both AZO
 films, measured from the optical transmission spectra, were ideal for
 semiconductor applications. The ab initio calculations using DFT and the
 method LSDA + U along with the correction of Hubbard were successfully
 applied to investigate the structural and optical effects. The band
 structures of the pure ZnO and ZnO:Al, calculated in this work, presented Eg
 values close to the experimental results. Therefore, these results imply
 that our methods are reliable and that the calculations are in accordance
 with the experimental results.