A DFT+U theoretical study of the effect of aluminum quantities on the structural, electronic, elastic and optic properties of Zinc oxide compound
DOI:
https://doi.org/10.31349/RevMexFis.72.060501Keywords:
GGA U, Zn1-xAlxO, DFT, Gap energy, transmission, supercellAbstract
This work presents a comprehensive ab initio investigation of the structural, electronic, elastic, and optical properties of aluminum doped zinc oxide (Zn1-xAlxO) using the DFT+U framework. A realistic 2×2×2 supercell model is employed to simulate substitutional doping at various Al concentrations (up to 25%). The results reveal a systematic reduction in band gap energy, reaching 2.216 eV at the highest doping level, which reflects enhanced electrical conductivity. Density of states analysis highlights the emergence of Al-3p states near the conduction band, contributing to donor-like behavior and supporting n-type conductivity. The elastic properties show a progressive decrease in stiffness and an increase in anisotropy with Al content, indicating mechanical softening of the ZnO matrix. Optically, the doped systems exhibit improved transparency, a blue shift in the absorption edge, and modulation of the dielectric response, consistent with the Burstein Moss effect. These findings suggest that Al doping significantly tailors the multifunctional behavior of ZnO, making it a promising candidate for transparent conducting electrodes, optoelectronic components, and sensor technologies. The theoretical insights presented herein provide useful guidelines for experimental optimization of Al doped ZnO-based materials.
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