Optoelectronic performances on different structures of Al‐doped ZnO

Abstract

Abstract ZnO films and Al‐doped ZnO ( AZO ) films were deposited on p‐Si substrate by magnetron sputtering to investigate its chemical composition, structural and photoelectric properties. XRD and FTIR show that Al ions can enter into the substitutional and interstitial site of ZnO crystal, and O atoms in AZO films are more abundant. Three different structures of Al‐doped ZnO (substitutional Al, interstitial Al, and O‐rich Al‐doped ZnO) were built using first‐principles method based on experimental results, charge density difference, and density of States ( DOS ) illustrate that there are strong ionic interactions between Al and O atoms in substitutional Al‐doped ZnO, moreover, substitutional and interstitial Al doping both are beneficial to N type, but oxygen‐enriched ZnO is not conducive to N type. Furthermore, the optical properties of 3 different Al‐doped ZnO structures were investigated respectively. Compared with pure ZnO, the real and imaginary part of dielectric function of O‐rich and interstitial Al have a significant increase and move to lower energy (red shift), the reflectivity of O‐rich is 3 times of pure ZnO and substitutional Al‐doped ZnO. The results are hoped to be helpful to study AZO thin film and predict the properties of Al‐doped ZnO.