First Principles Study of Electronic and Optical Properties of Al‐P Co‐Doped ZnO in the Presence of Zn Vacancies

The BP neural network optimized by the Adam algorithm was used to predict the defect formation energy of Al−P co‐doped ZnO systems with different concentrations of P replacing O under the presence of different concentrations of VZn. It was found that the easily formed AlZnPo‐1VZn, AlZnPO‐2VZn, and AlZn2PO‐1VZn systems. The first principles of density function were used to study the geometric, electronic, and optical properties of each system. The simulation results show that the bandgap values of the three systems have decreased relative to the intrinsic ZnO, among which AlZnPO‐1VZn and AlZnPO‐2VZn is still a p‐type conductive system, AlZnPO‐2VZn has the highest conductivity. From the analysis of reflectivity, absorption rate, and light transmittance, AlZn2PO‐1VZn has the most relatively excellent optical properties, followed by AlznPo‐2VZn. The geometric structure, energy band structure, electronic state density and optical properties of Al−P co‐doped ZnO systems under the presence of different concentrations of VZn are investigated by using first‐principles.