| Abstract Scope |
Developing novel high-infrared absorption materials is crucial for enhancing radiative heat transfer efficiency in high-temperature industrial furnaces, thereby achieving energy conservation. Doping with transition metals is effective for improving the infrared absorption properties of materials. This study investigates the effects of B-site doping with X (X=Cr, Co, Ni) on the electronic structure and optical properties of rhombohedral PrAlO3 using first principles calculations. The thermodynamic stability of the doped systems is confirmed. By introducing intermediate energy levels, doping with Cr, Co, and Ni modulates the band gap of PrAlO3, reducing it to 1.851 eV, 2.413 eV, and 0 eV, respectively. The intermediate energy levels arise from the hybridization of the X-3d and O-2p orbitals. Optical absorption shows a redshift, with Ni-doped PrAlO3 exhibiting significant absorption across the visible and near-infrared spectrum, indicating its potential as a high-infrared absorption material. |