Different metal dopants effects on the structural, electronic, and optical properties of β-PbO: a density functional theory study

The beta-PbO has low electrical conductivity relative to alpha-PbO which hinders its application in optoelectronics and other technological devices. The structural, electrical, and optical properties of Co2+, Ni2+, Cu2+, Li+, and Sn2+-doped beta-PbO at the Pb site were investigated in this work using Quantum espresso as a DFT tool. The GGA and LDA exchange functionals were used for band structure calculations. The indirect band gap property is indicated by the calculation of electronic band structure, with spin up state band gap values of 2.28 eV, 0.68 eV, 1.01 eV, 1.57 eV, 1.79 eV, and 1.76 eV for pristine, Co2+, Ni2+, Cu2+, Li+, and Sn2+-doped beta-PbO, respectively. The spin down states band gap of Co2+ and Ni2+ was 0.1 eV and 0.32 eV, whereas other dopants and pristine beta-PbO equal with spin up states. The PDOS calculation shows how each orbital contributes to the formation of deep level valence band, shallow level valence band, and conduction band states. Dopant effects on optical properties such as JDOS, dielectric functions, refractive index, extinction coefficient, reflectivity, absorption coefficient, electron energy loss spectrum, and optical conductivity were thoroughly discussed. This research provides in-depth functional characteristics for guiding laboratory working experiments and the applications of these materials in various fields such as energy storage and solar cells.