On the transparent conducting oxide Al doped ZnO: First Principles and Boltzmann equations study

• The incorporation of Al in ZnO increases the optical band edge absorption.
• Incorporated Al creates shallow donor states of Al-3s around Fermi level.
• Transmittance decreases in the visible and IR regions, while it increases in the UV region.
• Electrical conductivity increases and reaches almost the saturation for high concentration of Al.

We report, in this work, a theoretical study on the electronic, optical and electrical properties of pure and Al doped ZnO with different concentrations. In fact, we investigate these properties using both First Principles calculations within TB-mBJ approximation and Boltzmann equations under the constant relaxation time approximation for charge carriers. It is found out that, the calculated lattice parameters and the optical band gap of pure ZnO are close to the experimental values and in a good agreement with the other theoretical studies. It is also observed that, the incorporations of Al in ZnO increase the optical band edge absorption which leads to a blue shift and no deep impurities levels are induced in the band gap as well. More precisely, these incorporations create shallow donor states around Fermi level in the conduction band minimum from mainly Al-3s orbital. Beside this, it is found that, the transmittance is decreased in the visible and IR regions, while it is significantly improved in UV region. Finally, our calculations show that the electrical conductivity is enhanced as a result of Al doping and it reaches almost the saturation for high concentration of Al. These features make Al doped ZnO a transparent conducting electrode for optoelectronic device applications.