A density functional theory–based investigation of the electronic and optical properties of Bi-doped α-Al₂O₃

The microscopic technique has been used in this work to calculate macroscopic parameters. In the last ten years, computer simulations based on quantum mechanics have achieved meteoric rise in importance in solid-state physics, chemistry, and material science. These simulations have not only helped scientists develop a better understanding of the subject, but they are expected to make significant contributions to the development of materials for futuristic technology as well. The study of the atomic-scale properties of materials has been based on computational experiments with the density functional theory (DFT). This brief review aims to cover one aspect of the computational methods based on the density functional theory (DFT). In the present work, the density functional theory calculations using the Vienna ab initio simulation package are performed to investigate the electronic and optical properties of Bi-doped α-Al 2 O 3 . From the calculations, it is observed that when α-Al 2 O 3 is doped with 16.66% Bi, the bandgap is reduced from 6.47 eV to 2.90 eV, and impurity levels are introduced in the bandgap. These impurities significantly improve the optical absorption, dielectric constant, refractive index, and optical conductivity of α-Al 2 O 3 . Hence, it can be inferred that the calculations provide a detailed relationship between the electronic and optical properties of Bi-doped α-Al 2 O 3 .