The structural, electronic, and optical properties of metals doped litharge PbO: a density functional theory study

This work employs DFT to investigate the effect of metal doping (Li, Sn, Ni, Cu, and Co) on the optical, electrical, and structural characteristics of α-PbO. Li-doped α-PbO is the only doped material whose volume was increased in the structural investigation. Thus, for pristine, Li-doped, Sn-doped, Ni-doped, Cu-doped, and Co-doped α-PbO, the obtained a lattice parameters were 4.066, 4.192, 3.955, 3.922, 3.820, and 3.799 nm, respectively, and the c lattice parameters were 5.26, 5.622, 4.953, 3.907, 3.672, and 3.551 nm, respectively. The indirect bandgap values of pristine, Li-doped, Sn-doped, Ni-doped, Cu-doped, and Co-doped α-PbO were found to be 1.78, 1.59, 1.56, 1.25, 1.33, and 1.13 eV, respectively. The partial density of states (PDOS) shows the contribution of Pb 6s for deep valence states, O 2p for shallow valence states, and Pb 6p orbitals for conduction band states. Comprehensive analyses were conducted on the impacts of doped metals on optical properties, including dielectric functions, electron energy loss, optical conductivity, refractive index, extinction coefficient, and reflectivity. This study offers useful guidelines for doing experiments with metal oxides in various fields, including energy storage and photocatalysis. Graphical Abstract The layered structure and calculated electronic structure of metal doped litharge PbO